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QEGHEP_clean | FeNi2C30H44(N9O2)2CO crystallizes in the monoclinic C2/c space group. The structure consists of eight methanol molecules inside a FeNi2C30H44(N9O2)2 framework. In the FeNi2C30H44(N9O2)2 framework, Fe(1) is bonded in an octahedral geometry to one C(1), one C(2), one C(3), one C(4), one C(5), and one C(6) atom. The Fe(1)-C(1) bond length is 1.90 Å. The Fe(1)-C(2) bond length is 1.91 Å. The Fe(1)-C(3) bond length is 1.90 Å. The Fe(1)-C(4) bond length is 1.91 Å. The Fe(1)-C(5) bond length is 1.90 Å. The Fe(1)-C(6) bond length is 1.89 Å. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one N(10), one N(11), one N(12), one N(4), one N(6), and one N(9) atom to form NiN6 octahedra that share a cornercorner with one C(11)H2N2 tetrahedra, a cornercorner with one C(14)H2N2 tetrahedra, a cornercorner with one C(15)H2N2 tetrahedra, and a cornercorner with one C(18)H2N2 tetrahedra. The Ni(1)-N(10) bond length is 2.13 Å. The Ni(1)-N(11) bond length is 2.05 Å. The Ni(1)-N(12) bond length is 2.07 Å. The Ni(1)-N(4) bond length is 2.10 Å. The Ni(1)-N(6) bond length is 2.11 Å. The Ni(1)-N(9) bond length is 2.09 Å. In the second Ni site, Ni(2) is bonded to two equivalent N(3), two equivalent N(7), and two equivalent N(8) atoms to form NiN6 octahedra that share corners with two equivalent C(10)H2N2 tetrahedra and corners with two equivalent C(9)H2N2 tetrahedra. Both Ni(2)-N(3) bond lengths are 2.11 Å. Both Ni(2)-N(7) bond lengths are 2.05 Å. Both Ni(2)-N(8) bond lengths are 2.06 Å. In the third Ni site, Ni(3) is bonded to two equivalent N(13), two equivalent N(14), and two equivalent N(5) atoms to form NiN6 octahedra that share corners with two equivalent C(21)H2N2 tetrahedra and corners with two equivalent C(22)H2N2 tetrahedra. Both Ni(3)-N(13) bond lengths are 2.10 Å. Both Ni(3)-N(14) bond lengths are 2.05 Å. Both Ni(3)-N(5) bond lengths are 2.11 Å. There are thirty inequivalent C sites. In the first C site, C(1) is bonded in a linear geometry to one Fe(1) and one N(4) atom. The C(1)-N(4) bond length is 1.15 Å. In the second C site, C(2) is bonded in a linear geometry to one Fe(1) and one N(1) atom. The C(2)-N(1) bond length is 1.16 Å. In the third C site, C(3) is bonded in a linear geometry to one Fe(1) and one N(5) atom. The C(3)-N(5) bond length is 1.14 Å. In the fourth C site, C(4) is bonded in a linear geometry to one Fe(1) and one N(2) atom. The C(4)-N(2) bond length is 1.15 Å. In the fifth C site, C(5) is bonded in a linear geometry to one Fe(1) and one N(3) atom. The C(5)-N(3) bond length is 1.16 Å. In the sixth C site, C(6) is bonded in a linear geometry to one Fe(1) and one N(6) atom. The C(6)-N(6) bond length is 1.15 Å. In the seventh C site, C(7) is bonded in a 3-coordinate geometry to one C(8), one N(8), one H(7), and one H(8) atom. The C(7)-C(8) bond length is 1.47 Å. The C(7)-N(8) bond length is 1.47 Å. The C(7)-H(7) bond length is 0.96 Å. The C(7)-H(8) bond length is 0.96 Å. In the eighth C site, C(8) is bonded in a 4-coordinate geometry to one C(7), one N(7), one H(10), and one H(9) atom. The C(8)-N(7) bond length is 1.50 Å. The C(8)-H(10) bond length is 0.96 Å. The C(8)-H(9) bond length is 0.96 Å. In the ninth C site, C(9) is bonded to one N(16), one N(8), one H(11), and one H(12) atom to form CH2N2 tetrahedra that share a cornercorner with one Ni(2)N6 octahedra and a cornercorner with one C(10)H2N2 tetrahedra. The corner-sharing octahedral tilt angles are 67°. The C(9)-N(16) bond length is 1.43 Å. The C(9)-N(8) bond length is 1.50 Å. The C(9)-H(11) bond length is 0.96 Å. The C(9)-H(12) bond length is 0.96 Å. In the tenth C site, C(10) is bonded to one N(16), one N(7), one H(13), and one H(14) atom to form CH2N2 tetrahedra that share a cornercorner with one Ni(2)N6 octahedra and a cornercorner with one C(9)H2N2 tetrahedra. The corner-sharing octahedral tilt angles are 65°. The C(10)-N(16) bond length is 1.43 Å. The C(10)-N(7) bond length is 1.48 Å. The C(10)-H(13) bond length is 0.96 Å. The C(10)-H(14) bond length is 0.96 Å. In the eleventh C site, C(11) is bonded to one N(10), one N(17), one H(15), and one H(16) atom to form CH2N2 tetrahedra that share a cornercorner with one Ni(1)N6 octahedra and a cornercorner with one C(18)H2N2 tetrahedra. The corner-sharing octahedral tilt angles are 68°. The C(11)-N(10) bond length is 1.51 Å. The C(11)-N(17) bond length is 1.39 Å. The C(11)-H(15) bond length is 0.96 Å. The C(11)-H(16) bond length is 0.96 Å. In the twelfth C site, C(12) is bonded in a 2-coordinate geometry to one C(13), one H(17), and one H(18) atom. The C(12)-C(13) bond length is 1.34 Å. The C(12)-H(17) bond length is 0.96 Å. The C(12)-H(18) bond length is 0.96 Å. In the thirteenth C site, C(13) is bonded in a 4-coordinate geometry to one C(12), one N(12), one H(19), and one H(20) atom. The C(13)-N(12) bond length is 1.56 Å. The C(13)-H(19) bond length is 0.96 Å. The C(13)-H(20) bond length is 0.96 Å. In the fourteenth C site, C(14) is bonded to one N(12), one N(18), one H(21), and one H(22) atom to form CH2N2 tetrahedra that share a cornercorner with one Ni(1)N6 octahedra and a cornercorner with one C(15)H2N2 tetrahedra. The corner-sharing octahedral tilt angles are 68°. The C(14)-N(12) bond length is 1.38 Å. The C(14)-N(18) bond length is 1.50 Å. The C(14)-H(21) bond length is 0.96 Å. The C(14)-H(22) bond length is 0.96 Å. In the fifteenth C site, C(15) is bonded to one N(18), one N(9), one H(23), and one H(24) atom to form distorted CH2N2 tetrahedra that share a cornercorner with one Ni(1)N6 octahedra and a cornercorner with one C(14)H2N2 tetrahedra. The corner-sharing octahedral tilt angles are 83°. The C(15)-N(18) bond length is 1.42 Å. The C(15)-N(9) bond length is 1.28 Å. The C(15)-H(23) bond length is 0.96 Å. The C(15)-H(24) bond length is 0.96 Å. In the sixteenth C site, C(16) is bonded in a 4-coordinate geometry to one C(17), one N(9), one H(25), and one H(26) atom. The C(16)-C(17) bond length is 1.31 Å. The C(16)-N(9) bond length is 1.41 Å. The C(16)-H(25) bond length is 0.96 Å. The C(16)-H(26) bond length is 0.96 Å. In the seventeenth C site, C(17) is bonded in a 2-coordinate geometry to one C(16), one H(27), and one H(28) atom. The C(17)-H(27) bond length is 0.96 Å. The C(17)-H(28) bond length is 0.96 Å. In the eighteenth C site, C(18) is bonded to one N(11), one N(17), one H(29), and one H(30) atom to form distorted CH2N2 tetrahedra that share a cornercorner with one Ni(1)N6 octahedra and a cornercorner with one C(11)H2N2 tetrahedra. The corner-sharing octahedral tilt angles are 62°. The C(18)-N(11) bond length is 1.29 Å. The C(18)-N(17) bond length is 1.57 Å. The C(18)-H(29) bond length is 0.96 Å. The C(18)-H(30) bond length is 0.96 Å. In the nineteenth C site, C(19) is bonded in a 4-coordinate geometry to one C(19), one N(13), one H(32), and one H(33) atom. The C(19)-C(19) bond length is 1.43 Å. The C(19)-N(13) bond length is 1.43 Å. The C(19)-H(32) bond length is 0.96 Å. The C(19)-H(33) bond length is 0.96 Å. In the twentieth C site, C(20) is bonded in a distorted trigonal non-coplanar geometry to one N(14), one H(35), and one H(36) atom. The C(20)-N(14) bond length is 1.40 Å. The C(20)-H(35) bond length is 0.96 Å. The C(20)-H(36) bond length is 0.96 Å. In the twenty-first C site, C(21) is bonded to one N(14), one N(15), one H(37), and one H(38) atom to form distorted CH2N2 tetrahedra that share a cornercorner with one Ni(3)N6 octahedra and a cornercorner with one C(22)H2N2 tetrahedra. The corner-sharing octahedral tilt angles are 67°. The C(21)-N(14) bond length is 1.56 Å. The C(21)-N(15) bond length is 1.39 Å. The C(21)-H(37) bond length is 0.96 Å. The C(21)-H(38) bond length is 0.96 Å. In the twenty-second C site, C(22) is bonded to one N(13), one N(15), one H(39), and one H(40) atom to form CH2N2 tetrahedra that share a cornercorner with one Ni(3)N6 octahedra and a cornercorner with one C(21)H2N2 tetrahedra. The corner-sharing octahedral tilt angles are 65°. The C(22)-N(13) bond length is 1.48 Å. The C(22)-N(15) bond length is 1.35 Å. The C(22)-H(39) bond length is 0.96 Å. The C(22)-H(40) bond length is 0.96 Å. In the twenty-third C site, C(23) is bonded in a 4-coordinate geometry to one C(24), one N(15), one H(41), and one H(42) atom. The C(23)-C(24) bond length is 1.41 Å. The C(23)-N(15) bond length is 1.50 Å. The C(23)-H(41) bond length is 0.96 Å. The C(23)-H(42) bond length is 0.96 Å. In the twenty-fourth C site, C(24) is bonded in a 3-coordinate geometry to one C(23), one O(1), and one O(2) atom. The C(24)-O(1) bond length is 1.33 Å. The C(24)-O(2) bond length is 1.25 Å. In the twenty-fifth C site, C(25) is bonded in a 3-coordinate geometry to one C(26), one N(16), one H(43), and one H(44) atom. The C(25)-C(26) bond length is 1.45 Å. The C(25)-N(16) bond length is 1.46 Å. The C(25)-H(43) bond length is 0.96 Å. The C(25)-H(44) bond length is 0.96 Å. In the twenty-sixth C site, C(26) is bonded in a bent 120 degrees geometry to one C(25) and one O(3) atom. The C(26)-O(3) bond length is 1.37 Å. In the twenty-seventh C site, C(27) is bonded in a distorted single-bond geometry to one C(28) and one N(17) atom. The C(27)-C(28) bond length is 1.55 Å. The C(27)-N(17) bond length is 1.46 Å. In the twenty-eighth C site, C(28) is bonded in an L-shaped geometry to one C(27) and one O(4) atom. The C(28)-O(4) bond length is 1.44 Å. In the twenty-ninth C site, C(29) is bonded in a distorted single-bond geometry to one N(18) atom. The C(29)-N(18) bond length is 1.47 Å. In the thirtieth C site, C(30) is bonded in a distorted single-bond geometry to one N(18) atom. The C(30)-N(18) bond length is 1.47 Å. There are eighteen inequivalent N sites. In the first N site, N(1) is bonded in a single-bond geometry to one C(2) atom. In the second N site, N(2) is bonded in a single-bond geometry to one C(4) atom. In the third N site, N(3) is bonded in a bent 150 degrees geometry to one Ni(2) and one C(5) atom. In the fourth N site, N(4) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one C(1) atom. In the fifth N site, N(5) is bonded in a bent 150 degrees geometry to one Ni(3) and one C(3) atom. In the sixth N site, N(6) is bonded in a bent 150 degrees geometry to one Ni(1) and one C(6) atom. In the seventh N site, N(7) is bonded in a distorted single-bond geometry to one Ni(2), one C(10), one C(8), and one H(1) atom. The N(7)-H(1) bond length is 0.90 Å. In the eighth N site, N(8) is bonded in a distorted single-bond geometry to one Ni(2), one C(7), one C(9), and one H(2) atom. The N(8)-H(2) bond length is 0.90 Å. In the ninth N site, N(9) is bonded in a 1-coordinate geometry to one Ni(1), one C(15), one C(16), and one H(3) atom. The N(9)-H(3) bond length is 0.90 Å. In the tenth N site, N(10) is bonded in a distorted single-bond geometry to one Ni(1), one C(11), and one H(4) atom. The N(10)-H(4) bond length is 0.90 Å. In the eleventh N site, N(11) is bonded in a 1-coordinate geometry to one Ni(1), one C(18), and one H(5) atom. The N(11)-H(5) bond length is 0.90 Å. In the twelfth N site, N(12) is bonded in a 4-coordinate geometry to one Ni(1), one C(13), one C(14), and one H(6) atom. The N(12)-H(6) bond length is 0.90 Å. In the thirteenth N site, N(13) is bonded in a 1-coordinate geometry to one Ni(3), one C(19), one C(22), and one H(31) atom. The N(13)-H(31) bond length is 0.90 Å. In the fourteenth N site, N(14) is bonded in a distorted single-bond geometry to one Ni(3), one C(20), one C(21), and one H(34) atom. The N(14)-H(34) bond length is 0.90 Å. In the fifteenth N site, N(15) is bonded in a trigonal non-coplanar geometry to one C(21), one C(22), and one C(23) atom. In the sixteenth N site, N(16) is bonded in a trigonal non-coplanar geometry to one C(10), one C(25), and one C(9) atom. In the seventeenth N site, N(17) is bonded in a trigonal planar geometry to one C(11), one C(18), and one C(27) atom. In the eighteenth N site, N(18) is bonded in a distorted tetrahedral geometry to one C(14), one C(15), one C(29), and one C(30) atom. There are forty-four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(7) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(8) atom. In the third H site, H(3) is bonded in a single-bond geometry to one N(9) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one N(10) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one N(11) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one N(12) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(7) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(7) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(8) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(8) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(9) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(9) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(10) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(10) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(11) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(11) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(12) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(12) atom. In the nineteenth H site, H(19) is bonded in a single-bond geometry to one C(13) atom. In the twentieth H site, H(20) is bonded in a single-bond geometry to one C(13) atom. In the twenty-first H site, H(21) is bonded in a single-bond geometry to one C(14) atom. In the twenty-second H site, H(22) is bonded in a single-bond geometry to one C(14) atom. In the twenty-third H site, H(23) is bonded in a single-bond geometry to one C(15) atom. In the twenty-fourth H site, H(24) is bonded in a single-bond geometry to one C(15) atom. In the twenty-fifth H site, H(25) is bonded in a single-bond geometry to one C(16) atom. In the twenty-sixth H site, H(26) is bonded in a single-bond geometry to one C(16) atom. In the twenty-seventh H site, H(27) is bonded in a single-bond geometry to one C(17) atom. In the twenty-eighth H site, H(28) is bonded in a single-bond geometry to one C(17) atom. In the twenty-ninth H site, H(29) is bonded in a single-bond geometry to one C(18) atom. In the thirtieth H site, H(30) is bonded in a single-bond geometry to one C(18) atom. In the thirty-first H site, H(31) is bonded in a single-bond geometry to one N(13) atom. In the thirty-second H site, H(32) is bonded in a single-bond geometry to one C(19) atom. In the thirty-third H site, H(33) is bonded in a single-bond geometry to one C(19) atom. In the thirty-fourth H site, H(34) is bonded in a single-bond geometry to one N(14) atom. In the thirty-fifth H site, H(35) is bonded in a single-bond geometry to one C(20) atom. In the thirty-sixth H site, H(36) is bonded in a single-bond geometry to one C(20) atom. In the thirty-seventh H site, H(37) is bonded in a single-bond geometry to one C(21) atom. In the thirty-eighth H site, H(38) is bonded in a single-bond geometry to one C(21) atom. In the thirty-ninth H site, H(39) is bonded in a single-bond geometry to one C(22) atom. In the fortieth H site, H(40) is bonded in a single-bond geometry to one C(22) atom. In the forty-first H site, H(41) is bonded in a single-bond geometry to one C(23) atom. In the forty-second H site, H(42) is bonded in a single-bond geometry to one C(23) atom. In the forty-third H site, H(43) is bonded in a single-bond geometry to one C(25) atom. In the forty-fourth H site, H(44) is bonded in a single-bond geometry to one C(25) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one C(24) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(24) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(26) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(28) atom. Linkers: 2 C1CNCN(C[C]2OO2)CNCCNCN(C[C]2OO2)CN1 ,2 [O][C]CN1CNCCNCN(C[C][O])CNCCNC1. Metal clusters: 8 [Fe] ,16 [Ni]. The MOF has largest included sphere 5.21 A, density 1.30 g/cm3, surface area 4650.36 m2/g, accessible volume 0.25 cm3/g |
BEFMAC_clean | AlPO4 is quartz (alpha)-derived structured and crystallizes in the monoclinic C2/c space group. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form AlO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. The Al(1)-O(1) bond length is 1.86 Å. The Al(1)-O(5) bond length is 1.86 Å. The Al(1)-O(6) bond length is 1.85 Å. The Al(1)-O(7) bond length is 1.87 Å. In the second Al site, Al(2) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form AlO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. The Al(2)-O(2) bond length is 1.88 Å. The Al(2)-O(3) bond length is 1.86 Å. The Al(2)-O(4) bond length is 1.86 Å. The Al(2)-O(8) bond length is 1.82 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Al(1)O4 tetrahedra and corners with two equivalent Al(2)O4 tetrahedra. The P(1)-O(3) bond length is 1.53 Å. The P(1)-O(4) bond length is 1.50 Å. The P(1)-O(5) bond length is 1.53 Å. The P(1)-O(7) bond length is 1.50 Å. In the second P site, P(2) is bonded to one O(1), one O(2), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Al(1)O4 tetrahedra and corners with two equivalent Al(2)O4 tetrahedra. The P(2)-O(1) bond length is 1.50 Å. The P(2)-O(2) bond length is 1.51 Å. The P(2)-O(6) bond length is 1.52 Å. The P(2)-O(8) bond length is 1.50 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Al(1) and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Al(2) and one P(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Al(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Al(2) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Al(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Al(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Al(1) and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Al(2) and one P(2) atom. Linkers: 16 [O]P([O])([O])=O. Metal clusters: 16 [Al]. The MOF has largest included sphere 5.40 A, density 1.52 g/cm3, surface area 2901.75 m2/g, accessible volume 0.35 cm3/g |
BOXYEU_clean | Mn2PH2(CO3)4 crystallizes in the orthorhombic Pna2_1 space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(10), one O(12), one O(5), one O(7), and one O(9) atom to form distorted MnO6 pentagonal pyramids that share a cornercorner with one P(1)O4 tetrahedra and an edgeedge with one Mn(2)O6 pentagonal pyramid. The Mn(1)-O(1) bond length is 2.05 Å. The Mn(1)-O(10) bond length is 2.22 Å. The Mn(1)-O(12) bond length is 2.23 Å. The Mn(1)-O(5) bond length is 2.20 Å. The Mn(1)-O(7) bond length is 2.21 Å. The Mn(1)-O(9) bond length is 2.22 Å. In the second Mn site, Mn(2) is bonded to one O(11), one O(12), one O(2), one O(6), one O(8), and one O(9) atom to form distorted MnO6 pentagonal pyramids that share a cornercorner with one P(1)O4 tetrahedra and an edgeedge with one Mn(1)O6 pentagonal pyramid. The Mn(2)-O(11) bond length is 2.20 Å. The Mn(2)-O(12) bond length is 2.21 Å. The Mn(2)-O(2) bond length is 2.02 Å. The Mn(2)-O(6) bond length is 2.24 Å. The Mn(2)-O(8) bond length is 2.16 Å. The Mn(2)-O(9) bond length is 2.24 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(1)-O(5) bond length is 1.26 Å. The C(1)-O(6) bond length is 1.25 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(7) and one O(8) atom. The C(2)-O(7) bond length is 1.23 Å. The C(2)-O(8) bond length is 1.25 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one O(10) and one O(9) atom. The C(3)-O(10) bond length is 1.24 Å. The C(3)-O(9) bond length is 1.25 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one O(11) and one O(12) atom. The C(4)-O(11) bond length is 1.27 Å. The C(4)-O(12) bond length is 1.24 Å. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one Mn(1)O6 pentagonal pyramid and a cornercorner with one Mn(2)O6 pentagonal pyramid. The P(1)-O(1) bond length is 1.48 Å. The P(1)-O(2) bond length is 1.48 Å. The P(1)-O(3) bond length is 1.57 Å. The P(1)-O(4) bond length is 1.57 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(3) atom. The H(1)-O(3) bond length is 0.82 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(4) atom. The H(2)-O(4) bond length is 0.82 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(1) atom. In the third O site, O(3) is bonded in a water-like geometry to one P(1) and one H(1) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one P(1) and one H(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Mn(2) and one C(1) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(2) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Mn(2) and one C(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one C(3) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(3) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Mn(2) and one C(4) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one C(4) atom. Linkers: 8 [O]C(=O)C([O])=O. Metal clusters: 8 [Mn]. The MOF has largest included sphere 4.57 A, density 1.70 g/cm3, surface area 3046.17 m2/g, accessible volume 0.20 cm3/g |
MOBBIO_clean | YC12(O2Cl)4 crystallizes in the tetragonal I4_1/a space group. Y(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. All Y(1)-O(1) bond lengths are 2.31 Å. All Y(1)-O(2) bond lengths are 2.40 Å. There are three inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(3), and one Cl(1) atom. The C(1)-C(2) bond length is 1.34 Å. The C(1)-C(3) bond length is 1.40 Å. The C(1)-Cl(1) bond length is 1.73 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1) and one O(1) atom. The C(2)-O(1) bond length is 1.28 Å. In the third C site, C(3) is bonded in a single-bond geometry to one C(1) and one O(2) atom. The C(3)-O(2) bond length is 1.25 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Y(1) and one C(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Y(1) and one C(3) atom. Cl(1) is bonded in a single-bond geometry to one C(1) atom. Linkers: 5 [O]C1=C(Cl)C(=O)C(=O)[C](Cl)C1=O. Metal clusters: 2 [Y]. The MOF has largest included sphere 5.67 A, density 0.98 g/cm3, surface area 3459.30 m2/g, accessible volume 0.61 cm3/g |
RIPWEU_clean | KNa5Sm6W30MnP5H14(C7O59)2 crystallizes in the orthorhombic P2_12_12_1 space group. K(1) is bonded in a 2-coordinate geometry to one O(116) and one O(118) atom. The K(1)-O(116) bond length is 2.26 Å. The K(1)-O(118) bond length is 2.95 Å. There are five inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted single-bond geometry to one Na(5) atom. The Na(1)-Na(5) bond length is 0.68 Å. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to one O(13), one O(14), one O(16), and one O(3) atom. The Na(2)-O(13) bond length is 2.36 Å. The Na(2)-O(14) bond length is 2.36 Å. The Na(2)-O(16) bond length is 2.30 Å. The Na(2)-O(3) bond length is 2.64 Å. In the third Na site, Na(3) is bonded in a distorted single-bond geometry to one O(59) atom. The Na(3)-O(59) bond length is 2.93 Å. In the fourth Na site, Na(4) is bonded in a distorted single-bond geometry to one O(18) atom. The Na(4)-O(18) bond length is 2.61 Å. In the fifth Na site, Na(5) is bonded in a distorted single-bond geometry to one Na(1), one O(32), one O(50), and one O(88) atom. The Na(5)-O(32) bond length is 2.78 Å. The Na(5)-O(50) bond length is 2.78 Å. The Na(5)-O(88) bond length is 2.65 Å. There are six inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 7-coordinate geometry to one O(1), one O(18), one O(19), one O(20), one O(21), one O(63), and one O(66) atom. The Sm(1)-O(1) bond length is 2.36 Å. The Sm(1)-O(18) bond length is 2.62 Å. The Sm(1)-O(19) bond length is 2.44 Å. The Sm(1)-O(20) bond length is 2.61 Å. The Sm(1)-O(21) bond length is 2.70 Å. The Sm(1)-O(63) bond length is 2.39 Å. The Sm(1)-O(66) bond length is 2.38 Å. In the second Sm site, Sm(2) is bonded in a 7-coordinate geometry to one O(113), one O(18), one O(19), one O(2), one O(20), one O(23), and one O(97) atom. The Sm(2)-O(113) bond length is 2.42 Å. The Sm(2)-O(18) bond length is 2.62 Å. The Sm(2)-O(19) bond length is 2.56 Å. The Sm(2)-O(2) bond length is 2.41 Å. The Sm(2)-O(20) bond length is 2.44 Å. The Sm(2)-O(23) bond length is 2.48 Å. The Sm(2)-O(97) bond length is 2.40 Å. In the third Sm site, Sm(3) is bonded to one O(11), one O(118), one O(6), one O(7), one O(86), and one O(95) atom to form distorted SmO6 pentagonal pyramids that share a cornercorner with one W(19)O6 octahedra and a cornercorner with one W(20)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-21°. The Sm(3)-O(11) bond length is 2.36 Å. The Sm(3)-O(118) bond length is 2.45 Å. The Sm(3)-O(6) bond length is 2.45 Å. The Sm(3)-O(7) bond length is 2.44 Å. The Sm(3)-O(86) bond length is 2.45 Å. The Sm(3)-O(95) bond length is 2.46 Å. In the fourth Sm site, Sm(4) is bonded in a 7-coordinate geometry to one O(12), one O(13), one O(14), one O(8), one O(87), one O(9), and one O(90) atom. The Sm(4)-O(12) bond length is 2.56 Å. The Sm(4)-O(13) bond length is 2.43 Å. The Sm(4)-O(14) bond length is 2.43 Å. The Sm(4)-O(8) bond length is 2.32 Å. The Sm(4)-O(87) bond length is 2.44 Å. The Sm(4)-O(9) bond length is 2.50 Å. The Sm(4)-O(90) bond length is 2.51 Å. In the fifth Sm site, Sm(5) is bonded in a 4-coordinate geometry to one O(15), one O(16), one O(17), and one O(75) atom. The Sm(5)-O(15) bond length is 2.34 Å. The Sm(5)-O(16) bond length is 2.43 Å. The Sm(5)-O(17) bond length is 2.51 Å. The Sm(5)-O(75) bond length is 2.43 Å. In the sixth Sm site, Sm(6) is bonded to one O(10), one O(117), one O(3), one O(4), one O(5), and one O(56) atom to form distorted SmO6 pentagonal pyramids that share a cornercorner with one W(3)O6 octahedra. The corner-sharing octahedral tilt angles are 22°. The Sm(6)-O(10) bond length is 2.46 Å. The Sm(6)-O(117) bond length is 2.55 Å. The Sm(6)-O(3) bond length is 2.28 Å. The Sm(6)-O(4) bond length is 2.52 Å. The Sm(6)-O(5) bond length is 2.30 Å. The Sm(6)-O(56) bond length is 2.50 Å. There are thirty inequivalent W sites. In the first W site, W(1) is bonded in a 6-coordinate geometry to one O(117), one O(24), one O(34), one O(45), one O(59), and one O(83) atom. The W(1)-O(117) bond length is 1.71 Å. The W(1)-O(24) bond length is 1.90 Å. The W(1)-O(34) bond length is 2.08 Å. The W(1)-O(45) bond length is 1.83 Å. The W(1)-O(59) bond length is 1.95 Å. The W(1)-O(83) bond length is 2.28 Å. In the second W site, W(2) is bonded to one O(111), one O(113), one O(29), one O(33), one O(39), and one O(68) atom to form distorted WO6 octahedra that share a cornercorner with one W(12)O6 octahedra, a cornercorner with one W(25)O6 octahedra, a cornercorner with one W(15)O5 square pyramid, a cornercorner with one W(18)O5 square pyramid, and a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 18-29°. The W(2)-O(111) bond length is 1.89 Å. The W(2)-O(113) bond length is 1.73 Å. The W(2)-O(29) bond length is 1.87 Å. The W(2)-O(33) bond length is 1.91 Å. The W(2)-O(39) bond length is 1.93 Å. The W(2)-O(68) bond length is 2.17 Å. In the third W site, W(3) is bonded to one O(108), one O(30), one O(40), one O(56), one O(58), and one O(98) atom to form distorted WO6 octahedra that share a cornercorner with one W(20)O6 octahedra, a cornercorner with one Sm(6)O6 pentagonal pyramid, a cornercorner with one W(8)O5 square pyramid, a cornercorner with one W(9)O5 square pyramid, a cornercorner with one P(4)O4 tetrahedra, and an edgeedge with one W(28)O5 square pyramid. The corner-sharing octahedral tilt angles are 27°. The W(3)-O(108) bond length is 2.27 Å. The W(3)-O(30) bond length is 1.87 Å. The W(3)-O(40) bond length is 1.84 Å. The W(3)-O(56) bond length is 1.76 Å. The W(3)-O(58) bond length is 1.95 Å. The W(3)-O(98) bond length is 2.10 Å. In the fourth W site, W(4) is bonded to one O(106), one O(62), one O(64), one O(76), and one O(91) atom to form distorted WO5 square pyramids that share a cornercorner with one W(16)O5 square pyramid, a cornercorner with one W(7)O5 square pyramid, a cornercorner with one W(8)O5 square pyramid, a cornercorner with one P(2)O4 tetrahedra, and an edgeedge with one W(18)O5 square pyramid. The W(4)-O(106) bond length is 2.23 Å. The W(4)-O(62) bond length is 1.83 Å. The W(4)-O(64) bond length is 2.11 Å. The W(4)-O(76) bond length is 1.95 Å. The W(4)-O(91) bond length is 1.81 Å. In the fifth W site, W(5) is bonded to one O(27), one O(46), one O(77), one O(78), and one O(99) atom to form WO5 square pyramids that share a cornercorner with one W(19)O6 octahedra, a cornercorner with one W(22)O6 octahedra, a cornercorner with one W(23)O6 octahedra, a cornercorner with one W(15)O5 square pyramid, and a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 25-32°. The W(5)-O(27) bond length is 1.90 Å. The W(5)-O(46) bond length is 1.95 Å. The W(5)-O(77) bond length is 1.88 Å. The W(5)-O(78) bond length is 2.19 Å. The W(5)-O(99) bond length is 1.95 Å. In the sixth W site, W(6) is bonded to one O(104), one O(50), one O(60), one O(71), and one O(88) atom to form WO5 square pyramids that share a cornercorner with one W(13)O6 octahedra, a cornercorner with one W(20)O6 octahedra, a cornercorner with one W(21)O6 octahedra, a cornercorner with one W(24)O5 square pyramid, and a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 18-30°. The W(6)-O(104) bond length is 1.95 Å. The W(6)-O(50) bond length is 1.88 Å. The W(6)-O(60) bond length is 2.18 Å. The W(6)-O(71) bond length is 1.94 Å. The W(6)-O(88) bond length is 1.89 Å. In the seventh W site, W(7) is bonded to one O(100), one O(103), one O(54), one O(69), and one O(91) atom to form distorted WO5 square pyramids that share a cornercorner with one W(10)O5 square pyramid, a cornercorner with one W(11)O5 square pyramid, a cornercorner with one W(4)O5 square pyramid, a cornercorner with one P(3)O4 tetrahedra, and an edgeedge with one W(17)O5 square pyramid. The W(7)-O(100) bond length is 1.90 Å. The W(7)-O(103) bond length is 1.90 Å. The W(7)-O(54) bond length is 1.82 Å. The W(7)-O(69) bond length is 2.30 Å. The W(7)-O(91) bond length is 2.04 Å. In the eighth W site, W(8) is bonded to one O(101), one O(40), one O(51), one O(64), and one O(72) atom to form distorted WO5 square pyramids that share a cornercorner with one W(3)O6 octahedra, a cornercorner with one W(16)O5 square pyramid, a cornercorner with one W(4)O5 square pyramid, a cornercorner with one P(2)O4 tetrahedra, and an edgeedge with one W(25)O6 octahedra. The corner-sharing octahedral tilt angles are 20°. The W(8)-O(101) bond length is 1.90 Å. The W(8)-O(40) bond length is 2.03 Å. The W(8)-O(51) bond length is 2.31 Å. The W(8)-O(64) bond length is 1.81 Å. The W(8)-O(72) bond length is 1.92 Å. In the ninth W site, W(9) is bonded to one O(37), one O(41), one O(67), one O(80), and one O(98) atom to form distorted WO5 square pyramids that share a cornercorner with one W(13)O6 octahedra, a cornercorner with one W(20)O6 octahedra, a cornercorner with one W(3)O6 octahedra, a cornercorner with one P(4)O4 tetrahedra, and an edgeedge with one W(29)O5 square pyramid. The corner-sharing octahedral tilt angles range from 21-35°. The W(9)-O(37) bond length is 1.92 Å. The W(9)-O(41) bond length is 2.28 Å. The W(9)-O(67) bond length is 1.99 Å. The W(9)-O(80) bond length is 2.07 Å. The W(9)-O(98) bond length is 1.81 Å. In the tenth W site, W(10) is bonded to one O(100), one O(32), one O(42), one O(74), and one O(81) atom to form WO5 square pyramids that share a cornercorner with one W(21)O6 octahedra, a cornercorner with one W(11)O5 square pyramid, a cornercorner with one W(16)O5 square pyramid, a cornercorner with one W(7)O5 square pyramid, and a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. The W(10)-O(100) bond length is 1.90 Å. The W(10)-O(32) bond length is 1.89 Å. The W(10)-O(42) bond length is 1.94 Å. The W(10)-O(74) bond length is 1.92 Å. The W(10)-O(81) bond length is 2.23 Å. In the eleventh W site, W(11) is bonded to one O(102), one O(34), one O(44), one O(54), and one O(74) atom to form distorted WO5 square pyramids that share a cornercorner with one W(10)O5 square pyramid, a cornercorner with one W(7)O5 square pyramid, a cornercorner with one P(3)O4 tetrahedra, and an edgeedge with one W(27)O6 octahedra. The W(11)-O(102) bond length is 2.31 Å. The W(11)-O(34) bond length is 1.80 Å. The W(11)-O(44) bond length is 1.93 Å. The W(11)-O(54) bond length is 2.13 Å. The W(11)-O(74) bond length is 1.90 Å. In the twelfth W site, W(12) is bonded to one O(107), one O(114), one O(29), one O(31), one O(52), and one O(63) atom to form distorted WO6 octahedra that share a cornercorner with one W(2)O6 octahedra, a cornercorner with one W(22)O6 octahedra, a cornercorner with one W(27)O6 octahedra, a cornercorner with one W(17)O5 square pyramid, and a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 17-35°. The W(12)-O(107) bond length is 1.90 Å. The W(12)-O(114) bond length is 2.20 Å. The W(12)-O(29) bond length is 1.91 Å. The W(12)-O(31) bond length is 1.92 Å. The W(12)-O(52) bond length is 1.95 Å. The W(12)-O(63) bond length is 1.76 Å. In the thirteenth W site, W(13) is bonded to one O(104), one O(43), one O(61), one O(79), one O(80), and one O(89) atom to form distorted WO6 octahedra that share a cornercorner with one W(24)O5 square pyramid, a cornercorner with one W(6)O5 square pyramid, a cornercorner with one W(9)O5 square pyramid, a cornercorner with one P(1)O4 tetrahedra, and an edgeedge with one W(23)O6 octahedra. The W(13)-O(104) bond length is 1.90 Å. The W(13)-O(43) bond length is 2.23 Å. The W(13)-O(61) bond length is 2.11 Å. The W(13)-O(79) bond length is 1.72 Å. The W(13)-O(80) bond length is 1.80 Å. The W(13)-O(89) bond length is 1.93 Å. In the fourteenth W site, W(14) is bonded to one O(38), one O(45), one O(49), one O(53), one O(75), and one O(92) atom to form distorted WO6 octahedra that share a cornercorner with one W(21)O6 octahedra, a cornercorner with one W(24)O5 square pyramid, a cornercorner with one P(5)O4 tetrahedra, and an edgeedge with one W(26)O6 octahedra. The corner-sharing octahedral tilt angles are 24°. The W(14)-O(38) bond length is 1.94 Å. The W(14)-O(45) bond length is 2.07 Å. The W(14)-O(49) bond length is 1.82 Å. The W(14)-O(53) bond length is 1.83 Å. The W(14)-O(75) bond length is 1.73 Å. The W(14)-O(92) bond length is 2.21 Å. In the fifteenth W site, W(15) is bonded to one O(109), one O(28), one O(39), one O(77), and one O(85) atom to form WO5 square pyramids that share a cornercorner with one W(2)O6 octahedra, a cornercorner with one W(28)O5 square pyramid, a cornercorner with one W(29)O5 square pyramid, a cornercorner with one W(5)O5 square pyramid, and a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. The W(15)-O(109) bond length is 1.93 Å. The W(15)-O(28) bond length is 1.92 Å. The W(15)-O(39) bond length is 1.86 Å. The W(15)-O(77) bond length is 1.92 Å. The W(15)-O(85) bond length is 2.23 Å. In the sixteenth W site, W(16) is bonded to one O(32), one O(35), one O(62), one O(72), and one O(73) atom to form WO5 square pyramids that share a cornercorner with one W(20)O6 octahedra, a cornercorner with one W(10)O5 square pyramid, a cornercorner with one W(4)O5 square pyramid, a cornercorner with one W(8)O5 square pyramid, and a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. The W(16)-O(32) bond length is 1.90 Å. The W(16)-O(35) bond length is 1.88 Å. The W(16)-O(62) bond length is 1.97 Å. The W(16)-O(72) bond length is 1.91 Å. The W(16)-O(73) bond length is 2.20 Å. In the seventeenth W site, W(17) is bonded to one O(103), one O(25), one O(52), one O(57), and one O(69) atom to form distorted WO5 square pyramids that share a cornercorner with one W(12)O6 octahedra, a cornercorner with one W(27)O6 octahedra, a cornercorner with one W(18)O5 square pyramid, a cornercorner with one P(3)O4 tetrahedra, and an edgeedge with one W(7)O5 square pyramid. The corner-sharing octahedral tilt angles range from 26-31°. The W(17)-O(103) bond length is 1.95 Å. The W(17)-O(25) bond length is 2.10 Å. The W(17)-O(52) bond length is 1.86 Å. The W(17)-O(57) bond length is 1.80 Å. The W(17)-O(69) bond length is 2.21 Å. In the eighteenth W site, W(18) is bonded to one O(106), one O(110), one O(111), one O(57), and one O(76) atom to form distorted WO5 square pyramids that share a cornercorner with one W(2)O6 octahedra, a cornercorner with one W(25)O6 octahedra, a cornercorner with one W(17)O5 square pyramid, a cornercorner with one P(2)O4 tetrahedra, and an edgeedge with one W(4)O5 square pyramid. The corner-sharing octahedral tilt angles range from 31-32°. The W(18)-O(106) bond length is 2.28 Å. The W(18)-O(110) bond length is 1.81 Å. The W(18)-O(111) bond length is 1.91 Å. The W(18)-O(57) bond length is 2.07 Å. The W(18)-O(76) bond length is 1.89 Å. In the nineteenth W site, W(19) is bonded to one O(26), one O(36), one O(47), one O(65), one O(86), and one O(99) atom to form distorted WO6 octahedra that share a cornercorner with one W(23)O6 octahedra, a cornercorner with one W(26)O6 octahedra, a cornercorner with one Sm(3)O6 pentagonal pyramid, a cornercorner with one W(5)O5 square pyramid, a cornercorner with one P(1)O4 tetrahedra, and an edgeedge with one W(24)O5 square pyramid. The corner-sharing octahedral tilt angles range from 19-31°. The W(19)-O(26) bond length is 1.92 Å. The W(19)-O(36) bond length is 1.82 Å. The W(19)-O(47) bond length is 2.23 Å. The W(19)-O(65) bond length is 2.06 Å. The W(19)-O(86) bond length is 1.74 Å. The W(19)-O(99) bond length is 1.87 Å. In the twentieth W site, W(20) is bonded to one O(30), one O(35), one O(67), one O(88), one O(95), and one O(96) atom to form distorted WO6 octahedra that share a cornercorner with one W(3)O6 octahedra, a cornercorner with one Sm(3)O6 pentagonal pyramid, a cornercorner with one W(16)O5 square pyramid, a cornercorner with one W(6)O5 square pyramid, a cornercorner with one W(9)O5 square pyramid, and a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. The W(20)-O(30) bond length is 1.96 Å. The W(20)-O(35) bond length is 1.92 Å. The W(20)-O(67) bond length is 1.84 Å. The W(20)-O(88) bond length is 1.90 Å. The W(20)-O(95) bond length is 1.75 Å. The W(20)-O(96) bond length is 2.15 Å. In the twenty-first W site, W(21) is bonded to one O(24), one O(42), one O(48), one O(50), one O(53), and one O(87) atom to form distorted WO6 octahedra that share a cornercorner with one W(14)O6 octahedra, a cornercorner with one W(10)O5 square pyramid, a cornercorner with one W(6)O5 square pyramid, and a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles are 24°. The W(21)-O(24) bond length is 1.91 Å. The W(21)-O(42) bond length is 1.84 Å. The W(21)-O(48) bond length is 2.19 Å. The W(21)-O(50) bond length is 1.90 Å. The W(21)-O(53) bond length is 1.96 Å. The W(21)-O(87) bond length is 1.69 Å. In the twenty-second W site, W(22) is bonded to one O(107), one O(27), one O(55), one O(70), one O(82), and one O(84) atom to form distorted WO6 octahedra that share a cornercorner with one W(12)O6 octahedra, a cornercorner with one W(26)O6 octahedra, a cornercorner with one W(30)O5 square pyramid, a cornercorner with one W(5)O5 square pyramid, and a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 17-35°. The W(22)-O(107) bond length is 1.88 Å. The W(22)-O(27) bond length is 1.92 Å. The W(22)-O(55) bond length is 1.90 Å. The W(22)-O(70) bond length is 1.93 Å. The W(22)-O(82) bond length is 1.67 Å. The W(22)-O(84) bond length is 2.16 Å. In the twenty-third W site, W(23) is bonded to one O(105), one O(43), one O(46), one O(65), one O(89), and one O(90) atom to form distorted WO6 octahedra that share a cornercorner with one W(19)O6 octahedra, a cornercorner with one W(29)O5 square pyramid, a cornercorner with one W(5)O5 square pyramid, a cornercorner with one P(1)O4 tetrahedra, and an edgeedge with one W(13)O6 octahedra. The corner-sharing octahedral tilt angles are 31°. The W(23)-O(105) bond length is 2.04 Å. The W(23)-O(43) bond length is 2.29 Å. The W(23)-O(46) bond length is 1.84 Å. The W(23)-O(65) bond length is 1.83 Å. The W(23)-O(89) bond length is 1.93 Å. The W(23)-O(90) bond length is 1.69 Å. In the twenty-fourth W site, W(24) is bonded to one O(26), one O(47), one O(49), one O(61), and one O(71) atom to form distorted WO5 square pyramids that share a cornercorner with one W(13)O6 octahedra, a cornercorner with one W(14)O6 octahedra, a cornercorner with one W(6)O5 square pyramid, a cornercorner with one P(1)O4 tetrahedra, and an edgeedge with one W(19)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-29°. The W(24)-O(26) bond length is 1.98 Å. The W(24)-O(47) bond length is 2.28 Å. The W(24)-O(49) bond length is 2.03 Å. The W(24)-O(61) bond length is 1.79 Å. The W(24)-O(71) bond length is 1.87 Å. In the twenty-fifth W site, W(25) is bonded to one O(101), one O(110), one O(33), one O(51), one O(66), and one O(93) atom to form distorted WO6 octahedra that share a cornercorner with one W(2)O6 octahedra, a cornercorner with one W(18)O5 square pyramid, a cornercorner with one W(28)O5 square pyramid, a cornercorner with one P(2)O4 tetrahedra, and an edgeedge with one W(8)O5 square pyramid. The corner-sharing octahedral tilt angles are 29°. The W(25)-O(101) bond length is 1.97 Å. The W(25)-O(110) bond length is 2.09 Å. The W(25)-O(33) bond length is 1.93 Å. The W(25)-O(51) bond length is 2.21 Å. The W(25)-O(66) bond length is 1.77 Å. The W(25)-O(93) bond length is 1.81 Å. In the twenty-sixth W site, W(26) is bonded to one O(116), one O(36), one O(38), one O(55), one O(92), and one O(94) atom to form distorted WO6 octahedra that share a cornercorner with one W(19)O6 octahedra, a cornercorner with one W(22)O6 octahedra, a cornercorner with one W(30)O5 square pyramid, a cornercorner with one P(5)O4 tetrahedra, and an edgeedge with one W(14)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-35°. The W(26)-O(116) bond length is 1.75 Å. The W(26)-O(36) bond length is 2.03 Å. The W(26)-O(38) bond length is 1.91 Å. The W(26)-O(55) bond length is 1.92 Å. The W(26)-O(92) bond length is 2.25 Å. The W(26)-O(94) bond length is 1.80 Å. In the twenty-seventh W site, W(27) is bonded to one O(102), one O(115), one O(25), one O(31), one O(44), and one O(97) atom to form distorted WO6 octahedra that share a cornercorner with one W(12)O6 octahedra, a cornercorner with one W(17)O5 square pyramid, a cornercorner with one W(30)O5 square pyramid, a cornercorner with one P(3)O4 tetrahedra, and an edgeedge with one W(11)O5 square pyramid. The corner-sharing octahedral tilt angles are 35°. The W(27)-O(102) bond length is 2.27 Å. The W(27)-O(115) bond length is 1.99 Å. The W(27)-O(25) bond length is 1.81 Å. The W(27)-O(31) bond length is 1.90 Å. The W(27)-O(44) bond length is 1.92 Å. The W(27)-O(97) bond length is 1.73 Å. In the twenty-eighth W site, W(28) is bonded to one O(108), one O(112), one O(28), one O(58), and one O(93) atom to form distorted WO5 square pyramids that share a cornercorner with one W(25)O6 octahedra, a cornercorner with one W(15)O5 square pyramid, a cornercorner with one W(29)O5 square pyramid, a cornercorner with one P(4)O4 tetrahedra, and an edgeedge with one W(3)O6 octahedra. The corner-sharing octahedral tilt angles are 21°. The W(28)-O(108) bond length is 2.27 Å. The W(28)-O(112) bond length is 1.81 Å. The W(28)-O(28) bond length is 1.90 Å. The W(28)-O(58) bond length is 1.95 Å. The W(28)-O(93) bond length is 2.06 Å. In the twenty-ninth W site, W(29) is bonded to one O(105), one O(109), one O(112), one O(37), and one O(41) atom to form distorted WO5 square pyramids that share a cornercorner with one W(23)O6 octahedra, a cornercorner with one W(15)O5 square pyramid, a cornercorner with one W(28)O5 square pyramid, a cornercorner with one P(4)O4 tetrahedra, and an edgeedge with one W(9)O5 square pyramid. The corner-sharing octahedral tilt angles are 22°. The W(29)-O(105) bond length is 1.84 Å. The W(29)-O(109) bond length is 1.88 Å. The W(29)-O(112) bond length is 2.08 Å. The W(29)-O(37) bond length is 1.99 Å. The W(29)-O(41) bond length is 2.30 Å. In the thirtieth W site, W(30) is bonded to one O(115), one O(59), one O(70), one O(83), and one O(94) atom to form distorted WO5 square pyramids that share a cornercorner with one W(22)O6 octahedra, a cornercorner with one W(26)O6 octahedra, a cornercorner with one W(27)O6 octahedra, and a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 19-31°. The W(30)-O(115) bond length is 1.85 Å. The W(30)-O(59) bond length is 1.93 Å. The W(30)-O(70) bond length is 1.90 Å. The W(30)-O(83) bond length is 2.25 Å. The W(30)-O(94) bond length is 2.11 Å. Mn(1) is bonded in a distorted rectangular see-saw-like geometry to one O(21), one O(22), one O(79), and one O(82) atom. The Mn(1)-O(21) bond length is 2.19 Å. The Mn(1)-O(22) bond length is 2.34 Å. The Mn(1)-O(79) bond length is 2.09 Å. The Mn(1)-O(82) bond length is 2.16 Å. There are fourteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal non-coplanar geometry to one C(14), one H(1), one H(2), and one O(12) atom. The C(1)-C(14) bond length is 1.40 Å. The C(1)-H(1) bond length is 0.97 Å. The C(1)-H(2) bond length is 0.97 Å. The C(1)-O(12) bond length is 1.46 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(7), one O(13), and one O(15) atom. The C(2)-C(7) bond length is 1.49 Å. The C(2)-O(13) bond length is 1.22 Å. The C(2)-O(15) bond length is 1.29 Å. In the third C site, C(3) is bonded in a distorted trigonal non-coplanar geometry to one H(3), one H(4), and one O(17) atom. The C(3)-H(3) bond length is 0.97 Å. The C(3)-H(4) bond length is 0.98 Å. The C(3)-O(17) bond length is 1.41 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one O(20) and one O(21) atom. The C(4)-O(20) bond length is 1.27 Å. The C(4)-O(21) bond length is 1.22 Å. In the fifth C site, C(5) is bonded in a distorted trigonal non-coplanar geometry to one C(12), one H(5), one H(6), and one O(23) atom. The C(5)-C(12) bond length is 1.43 Å. The C(5)-H(5) bond length is 0.97 Å. The C(5)-H(6) bond length is 0.97 Å. The C(5)-O(23) bond length is 1.43 Å. In the sixth C site, C(6) is bonded in a distorted trigonal non-coplanar geometry to one H(7), one H(8), and one O(4) atom. The C(6)-H(7) bond length is 0.97 Å. The C(6)-H(8) bond length is 0.97 Å. The C(6)-O(4) bond length is 1.44 Å. In the seventh C site, C(7) is bonded in a distorted trigonal non-coplanar geometry to one C(2); two equivalent H(9,10); and one O(9) atom. Both C(7)-H(9,10) bond lengths are 0.97 Å. The C(7)-O(9) bond length is 1.55 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one O(16) and one O(3) atom. The C(8)-O(16) bond length is 1.20 Å. The C(8)-O(3) bond length is 1.35 Å. In the ninth C site, C(9) is bonded in a distorted trigonal non-coplanar geometry to two equivalent H(11,12) and one O(22) atom. Both C(9)-H(11,12) bond lengths are 0.97 Å. The C(9)-O(22) bond length is 1.38 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one O(10) and one O(11) atom. The C(10)-O(10) bond length is 1.26 Å. The C(10)-O(11) bond length is 1.23 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal planar geometry to one C(13), one O(7), and one O(8) atom. The C(11)-C(13) bond length is 1.43 Å. The C(11)-O(7) bond length is 1.21 Å. The C(11)-O(8) bond length is 1.36 Å. In the twelfth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(5), one O(1), and one O(2) atom. The C(12)-O(1) bond length is 1.30 Å. The C(12)-O(2) bond length is 1.30 Å. In the thirteenth C site, C(13) is bonded in a distorted trigonal non-coplanar geometry to one C(11), one H(13), one H(14), and one O(6) atom. The C(13)-H(13) bond length is 0.97 Å. The C(13)-H(14) bond length is 0.97 Å. The C(13)-O(6) bond length is 1.47 Å. In the fourteenth C site, C(14) is bonded in a distorted trigonal planar geometry to one C(1), one O(14), and one O(5) atom. The C(14)-O(14) bond length is 1.38 Å. The C(14)-O(5) bond length is 1.30 Å. There are five inequivalent P sites. In the first P site, P(1) is bonded to one O(43), one O(47), one O(60), and one O(78) atom to form PO4 tetrahedra that share a cornercorner with one W(13)O6 octahedra, a cornercorner with one W(19)O6 octahedra, a cornercorner with one W(23)O6 octahedra, a cornercorner with one W(24)O5 square pyramid, a cornercorner with one W(5)O5 square pyramid, and a cornercorner with one W(6)O5 square pyramid. The corner-sharing octahedral tilt angles range from 49-56°. The P(1)-O(43) bond length is 1.56 Å. The P(1)-O(47) bond length is 1.59 Å. The P(1)-O(60) bond length is 1.55 Å. The P(1)-O(78) bond length is 1.52 Å. In the second P site, P(2) is bonded to one O(106), one O(51), one O(68), and one O(73) atom to form PO4 tetrahedra that share a cornercorner with one W(2)O6 octahedra, a cornercorner with one W(25)O6 octahedra, a cornercorner with one W(16)O5 square pyramid, a cornercorner with one W(18)O5 square pyramid, a cornercorner with one W(4)O5 square pyramid, and a cornercorner with one W(8)O5 square pyramid. The corner-sharing octahedral tilt angles range from 48-50°. The P(2)-O(106) bond length is 1.58 Å. The P(2)-O(51) bond length is 1.58 Å. The P(2)-O(68) bond length is 1.52 Å. The P(2)-O(73) bond length is 1.52 Å. In the third P site, P(3) is bonded to one O(102), one O(114), one O(69), and one O(81) atom to form PO4 tetrahedra that share a cornercorner with one W(12)O6 octahedra, a cornercorner with one W(27)O6 octahedra, a cornercorner with one W(10)O5 square pyramid, a cornercorner with one W(11)O5 square pyramid, a cornercorner with one W(17)O5 square pyramid, and a cornercorner with one W(7)O5 square pyramid. The corner-sharing octahedral tilt angles range from 49-58°. The P(3)-O(102) bond length is 1.57 Å. The P(3)-O(114) bond length is 1.51 Å. The P(3)-O(69) bond length is 1.59 Å. The P(3)-O(81) bond length is 1.51 Å. In the fourth P site, P(4) is bonded to one O(108), one O(41), one O(85), and one O(96) atom to form PO4 tetrahedra that share a cornercorner with one W(20)O6 octahedra, a cornercorner with one W(3)O6 octahedra, a cornercorner with one W(15)O5 square pyramid, a cornercorner with one W(28)O5 square pyramid, a cornercorner with one W(29)O5 square pyramid, and a cornercorner with one W(9)O5 square pyramid. The corner-sharing octahedral tilt angles range from 48-52°. The P(4)-O(108) bond length is 1.58 Å. The P(4)-O(41) bond length is 1.55 Å. The P(4)-O(85) bond length is 1.54 Å. The P(4)-O(96) bond length is 1.55 Å. In the fifth P site, P(5) is bonded to one O(48), one O(83), one O(84), and one O(92) atom to form PO4 tetrahedra that share a cornercorner with one W(14)O6 octahedra, a cornercorner with one W(21)O6 octahedra, a cornercorner with one W(22)O6 octahedra, a cornercorner with one W(26)O6 octahedra, and a cornercorner with one W(30)O5 square pyramid. The corner-sharing octahedral tilt angles range from 48-56°. The P(5)-O(48) bond length is 1.50 Å. The P(5)-O(83) bond length is 1.56 Å. The P(5)-O(84) bond length is 1.54 Å. The P(5)-O(92) bond length is 1.60 Å. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(1) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(3) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(5) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(5) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(6) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(6) atom. In the ninth H site, H(9,10) is bonded in a single-bond geometry to one C(7) atom. In the tenth H site, H(11,12) is bonded in a single-bond geometry to one C(9) atom. In the eleventh H site, H(13) is bonded in a single-bond geometry to one C(13) atom. In the twelfth H site, H(14) is bonded in a single-bond geometry to one C(13) atom. There are one hundred and eighteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Sm(1) and one C(12) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Sm(2) and one C(12) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(2), one Sm(6), and one C(8) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Sm(6) and one C(6) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Sm(6) and one C(14) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Sm(3) and one C(13) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Sm(3) and one C(11) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Sm(4) and one C(11) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Sm(4) and one C(7) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Sm(6) and one C(10) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Sm(3) and one C(10) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Sm(4) and one C(1) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Na(2), one Sm(4), and one C(2) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Na(2), one Sm(4), and one C(14) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Sm(5) and one C(2) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Na(2), one Sm(5), and one C(8) atom. In the seventeenth O site, O(17) is bonded in a single-bond geometry to one Sm(5) and one C(3) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal non-coplanar geometry to one Na(4), one Sm(1), and one Sm(2) atom. In the nineteenth O site, O(19) is bonded in a water-like geometry to one Sm(1) and one Sm(2) atom. In the twentieth O site, O(20) is bonded in a distorted single-bond geometry to one Sm(1), one Sm(2), and one C(4) atom. In the twenty-first O site, O(21) is bonded in a distorted single-bond geometry to one Sm(1), one Mn(1), and one C(4) atom. In the twenty-second O site, O(22) is bonded in a distorted single-bond geometry to one Mn(1) and one C(9) atom. In the twenty-third O site, O(23) is bonded in a distorted single-bond geometry to one Sm(2) and one C(5) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one W(1) and one W(21) atom. In the twenty-fifth O site, O(25) is bonded in a bent 150 degrees geometry to one W(17) and one W(27) atom. In the twenty-sixth O site, O(26) is bonded in a bent 120 degrees geometry to one W(19) and one W(24) atom. In the twenty-seventh O site, O(27) is bonded in a bent 150 degrees geometry to one W(22) and one W(5) atom. In the twenty-eighth O site, O(28) is bonded in a bent 150 degrees geometry to one W(15) and one W(28) atom. In the twenty-ninth O site, O(29) is bonded in a bent 150 degrees geometry to one W(12) and one W(2) atom. In the thirtieth O site, O(30) is bonded in a bent 150 degrees geometry to one W(20) and one W(3) atom. In the thirty-first O site, O(31) is bonded in a bent 150 degrees geometry to one W(12) and one W(27) atom. In the thirty-second O site, O(32) is bonded in a distorted T-shaped geometry to one Na(5), one W(10), and one W(16) atom. In the thirty-third O site, O(33) is bonded in a bent 150 degrees geometry to one W(2) and one W(25) atom. In the thirty-fourth O site, O(34) is bonded in a bent 150 degrees geometry to one W(1) and one W(11) atom. In the thirty-fifth O site, O(35) is bonded in a distorted T-shaped geometry to one W(16) and one W(20) atom. In the thirty-sixth O site, O(36) is bonded in a bent 150 degrees geometry to one W(19) and one W(26) atom. In the thirty-seventh O site, O(37) is bonded in a bent 120 degrees geometry to one W(29) and one W(9) atom. In the thirty-eighth O site, O(38) is bonded in a bent 120 degrees geometry to one W(14) and one W(26) atom. In the thirty-ninth O site, O(39) is bonded in a bent 150 degrees geometry to one W(15) and one W(2) atom. In the fortieth O site, O(40) is bonded in a distorted bent 150 degrees geometry to one W(3) and one W(8) atom. In the forty-first O site, O(41) is bonded in a distorted single-bond geometry to one W(29), one W(9), and one P(4) atom. In the forty-second O site, O(42) is bonded in a 2-coordinate geometry to one W(10) and one W(21) atom. In the forty-third O site, O(43) is bonded in a distorted single-bond geometry to one W(13), one W(23), and one P(1) atom. In the forty-fourth O site, O(44) is bonded in a bent 120 degrees geometry to one W(11) and one W(27) atom. In the forty-fifth O site, O(45) is bonded in a bent 150 degrees geometry to one W(1) and one W(14) atom. In the forty-sixth O site, O(46) is bonded in a bent 150 degrees geometry to one W(23) and one W(5) atom. In the forty-seventh O site, O(47) is bonded in a distorted single-bond geometry to one W(19), one W(24), and one P(1) atom. In the forty-eighth O site, O(48) is bonded in a distorted single-bond geometry to one W(21) and one P(5) atom. In the forty-ninth O site, O(49) is bonded in a distorted bent 150 degrees geometry to one W(14) and one W(24) atom. In the fiftieth O site, O(50) is bonded in a distorted T-shaped geometry to one Na(5), one W(21), and one W(6) atom. In the fifty-first O site, O(51) is bonded in a distorted single-bond geometry to one W(25), one W(8), and one P(2) atom. In the fifty-second O site, O(52) is bonded in a bent 150 degrees geometry to one W(12) and one W(17) atom. In the fifty-third O site, O(53) is bonded in a bent 150 degrees geometry to one W(14) and one W(21) atom. In the fifty-fourth O site, O(54) is bonded in a bent 150 degrees geometry to one W(11) and one W(7) atom. In the fifty-fifth O site, O(55) is bonded in a bent 150 degrees geometry to one W(22) and one W(26) atom. In the fifty-sixth O site, O(56) is bonded in a distorted bent 150 degrees geometry to one Sm(6) and one W(3) atom. In the fifty-seventh O site, O(57) is bonded in a distorted single-bond geometry to one W(17) and one W(18) atom. In the fifty-eighth O site, O(58) is bonded in a bent 120 degrees geometry to one W(28) and one W(3) atom. In the fifty-ninth O site, O(59) is bonded in a distorted trigonal non-coplanar geometry to one Na(3), one W(1), and one W(30) atom. In the sixtieth O site, O(60) is bonded in a distorted single-bond geometry to one W(6) and one P(1) atom. In the sixty-first O site, O(61) is bonded in a bent 150 degrees geometry to one W(13) and one W(24) atom. In the sixty-second O site, O(62) is bonded in a bent 150 degrees geometry to one W(16) and one W(4) atom. In the sixty-third O site, O(63) is bonded in a distorted linear geometry to one Sm(1) and one W(12) atom. In the sixty-fourth O site, O(64) is bonded in a bent 150 degrees geometry to one W(4) and one W(8) atom. In the sixty-fifth O site, O(65) is bonded in a bent 150 degrees geometry to one W(19) and one W(23) atom. In the sixty-sixth O site, O(66) is bonded in a 1-coordinate geometry to one Sm(1) and one W(25) atom. In the sixty-seventh O site, O(67) is bonded in a bent 150 degrees geometry to one W(20) and one W(9) atom. In the sixty-eighth O site, O(68) is bonded in a distorted single-bond geometry to one W(2) and one P(2) atom. In the sixty-ninth O site, O(69) is bonded in a distorted single-bond geometry to one W(17), one W(7), and one P(3) atom. In the seventieth O site, O(70) is bonded in a bent 150 degrees geometry to one W(22) and one W(30) atom. In the seventy-first O site, O(71) is bonded in a bent 150 degrees geometry to one W(24) and one W(6) atom. In the seventy-second O site, O(72) is bonded in a bent 150 degrees geometry to one W(16) and one W(8) atom. In the seventy-third O site, O(73) is bonded in a distorted single-bond geometry to one W(16) and one P(2) atom. In the seventy-fourth O site, O(74) is bonded in a bent 150 degrees geometry to one W(10) and one W(11) atom. In the seventy-fifth O site, O(75) is bonded in a distorted single-bond geometry to one Sm(5) and one W(14) atom. In the seventy-sixth O site, O(76) is bonded in a bent 120 degrees geometry to one W(18) and one W(4) atom. In the seventy-seventh O site, O(77) is bonded in a bent 150 degrees geometry to one W(15) and one W(5) atom. In the seventy-eighth O site, O(78) is bonded in a distorted single-bond geometry to one W(5) and one P(1) atom. In the seventy-ninth O site, O(79) is bonded in a bent 150 degrees geometry to one W(13) and one Mn(1) atom. In the eightieth O site, O(80) is bonded in a distorted bent 150 degrees geometry to one W(13) and one W(9) atom. In the eighty-first O site, O(81) is bonded in a distorted single-bond geometry to one W(10) and one P(3) atom. In the eighty-second O site, O(82) is bonded in a distorted single-bond geometry to one W(22) and one Mn(1) atom. In the eighty-third O site, O(83) is bonded in a distorted single-bond geometry to one W(1), one W(30), and one P(5) atom. In the eighty-fourth O site, O(84) is bonded in a distorted bent 120 degrees geometry to one W(22) and one P(5) atom. In the eighty-fifth O site, O(85) is bonded in a distorted single-bond geometry to one W(15) and one P(4) atom. In the eighty-sixth O site, O(86) is bonded in a distorted bent 150 degrees geometry to one Sm(3) and one W(19) atom. In the eighty-seventh O site, O(87) is bonded in a distorted linear geometry to one Sm(4) and one W(21) atom. In the eighty-eighth O site, O(88) is bonded in a distorted T-shaped geometry to one Na(5), one W(20), and one W(6) atom. In the eighty-ninth O site, O(89) is bonded in a bent 120 degrees geometry to one W(13) and one W(23) atom. In the ninetieth O site, O(90) is bonded in a distorted single-bond geometry to one Sm(4) and one W(23) atom. In the ninety-first O site, O(91) is bonded in a distorted bent 150 degrees geometry to one W(4) and one W(7) atom. In the ninety-second O site, O(92) is bonded in a distorted single-bond geometry to one W(14), one W(26), and one P(5) atom. In the ninety-third O site, O(93) is bonded in a distorted bent 150 degrees geometry to one W(25) and one W(28) atom. In the ninety-fourth O site, O(94) is bonded in a distorted bent 150 degrees geometry to one W(26) and one W(30) atom. In the ninety-fifth O site, O(95) is bonded in a distorted linear geometry to one Sm(3) and one W(20) atom. In the ninety-sixth O site, O(96) is bonded in a 1-coordinate geometry to one W(20) and one P(4) atom. In the ninety-seventh O site, O(97) is bonded in a distorted linear geometry to one Sm(2) and one W(27) atom. In the ninety-eighth O site, O(98) is bonded in a bent 150 degrees geometry to one W(3) and one W(9) atom. In the ninety-ninth O site, O(99) is bonded in a bent 150 degrees geometry to one W(19) and one W(5) atom. In the one hundredth O site, O(100) is bonded in a bent 150 degrees geometry to one W(10) and one W(7) atom. In the one hundred and first O site, O(101) is bonded in a bent 120 degrees geometry to one W(25) and one W(8) atom. In the one hundred and second O site, O(102) is bonded in a distorted single-bond geometry to one W(11), one W(27), and one P(3) atom. In the one hundred and third O site, O(103) is bonded in a bent 120 degrees geometry to one W(17) and one W(7) atom. In the one hundred and fourth O site, O(104) is bonded in a bent 150 degrees geometry to one W(13) and one W(6) atom. In the one hundred and fifth O site, O(105) is bonded in a bent 150 degrees geometry to one W(23) and one W(29) atom. In the one hundred and sixth O site, O(106) is bonded in a distorted single-bond geometry to one W(18), one W(4), and one P(2) atom. In the one hundred and seventh O site, O(107) is bonded in a linear geometry to one W(12) and one W(22) atom. In the one hundred and eighth O site, O(108) is bonded in a distorted single-bond geometry to one W(28), one W(3), and one P(4) atom. In the one hundred and ninth O site, O(109) is bonded in a bent 150 degrees geometry to one W(15) and one W(29) atom. In the one hundred and tenth O site, O(110) is bonded in a bent 150 degrees geometry to one W(18) and one W(25) atom. In the one hundred and eleventh O site, O(111) is bonded in a bent 150 degrees geometry to one W(18) and one W(2) atom. In the one hundred and twelfth O site, O(112) is bonded in a bent 150 degrees geometry to one W(28) and one W(29) atom. In the one hundred and thirteenth O site, O(113) is bonded in a linear geometry to one Sm(2) and one W(2) atom. In the one hundred and fourteenth O site, O(114) is bonded in a distorted single-bond geometry to one W(12) and one P(3) atom. In the one hundred and fifteenth O site, O(115) is bonded in a bent 150 degrees geometry to one W(27) and one W(30) atom. In the one hundred and sixteenth O site, O(116) is bonded in a distorted bent 150 degrees geometry to one K(1) and one W(26) atom. In the one hundred and seventeenth O site, O(117) is bonded in a distorted single-bond geometry to one Sm(6) and one W(1) atom. In the one hundred and eighteenth O site, O(118) is bonded in a bent 150 degrees geometry to one K(1) and one Sm(3) atom. Linkers: 28 [O]CC([O])=O. Metal clusters: 4 [K] ,20 [Na] ,24 [Sm] ,4 [Mn] ,120 [W]. The MOF has largest included sphere 5.37 A, density 3.96 g/cm3, surface area 1189.31 m2/g, accessible volume 0.07 cm3/g |
OTAXOX_clean | Mg(HCOO)2 crystallizes in the orthorhombic Pbcn space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(1), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles range from 65-66°. The Mg(1)-O(1) bond length is 2.10 Å. The Mg(1)-O(3) bond length is 2.09 Å. The Mg(1)-O(5) bond length is 2.11 Å. The Mg(1)-O(6) bond length is 2.09 Å. The Mg(1)-O(7) bond length is 2.06 Å. The Mg(1)-O(8) bond length is 2.10 Å. In the second Mg site, Mg(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(8) atom to form edge-sharing MgO6 octahedra. The Mg(2)-O(1) bond length is 2.09 Å. The Mg(2)-O(2) bond length is 2.03 Å. The Mg(2)-O(4) bond length is 2.02 Å. The Mg(2)-O(5) bond length is 2.07 Å. The Mg(2)-O(6) bond length is 2.12 Å. The Mg(2)-O(8) bond length is 2.12 Å. In the third Mg site, Mg(3) is bonded to two equivalent O(11), two equivalent O(12), and two equivalent O(7) atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 65°. Both Mg(3)-O(11) bond lengths are 2.05 Å. Both Mg(3)-O(12) bond lengths are 2.03 Å. Both Mg(3)-O(7) bond lengths are 2.13 Å. In the fourth Mg site, Mg(4) is bonded to two equivalent O(10), two equivalent O(3), and two equivalent O(9) atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 66°. Both Mg(4)-O(10) bond lengths are 2.04 Å. Both Mg(4)-O(3) bond lengths are 2.13 Å. Both Mg(4)-O(9) bond lengths are 2.04 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one H(1), one O(1), and one O(2) atom. The C(1)-H(1) bond length is 0.93 Å. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one H(2), one O(11), and one O(8) atom. The C(2)-H(2) bond length is 0.93 Å. The C(2)-O(11) bond length is 1.21 Å. The C(2)-O(8) bond length is 1.25 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one H(3), one O(3), and one O(4) atom. The C(3)-H(3) bond length is 0.93 Å. The C(3)-O(3) bond length is 1.26 Å. The C(3)-O(4) bond length is 1.22 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one H(4), one O(6), and one O(9) atom. The C(4)-H(4) bond length is 0.93 Å. The C(4)-O(6) bond length is 1.26 Å. The C(4)-O(9) bond length is 1.23 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one H(5), one O(12), and one O(5) atom. The C(5)-H(5) bond length is 0.93 Å. The C(5)-O(12) bond length is 1.23 Å. The C(5)-O(5) bond length is 1.27 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one H(6), one O(10), and one O(7) atom. The C(6)-H(6) bond length is 0.93 Å. The C(6)-O(10) bond length is 1.23 Å. The C(6)-O(7) bond length is 1.27 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(5) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(6) atom. There are twelve inequivalent O sites. In the first O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Mg(4) and one C(4) atom. In the second O site, O(10) is bonded in a bent 150 degrees geometry to one Mg(4) and one C(6) atom. In the third O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Mg(3) and one C(2) atom. In the fourth O site, O(12) is bonded in a bent 150 degrees geometry to one Mg(3) and one C(5) atom. In the fifth O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mg(2), and one C(1) atom. In the sixth O site, O(2) is bonded in a bent 120 degrees geometry to one Mg(2) and one C(1) atom. In the seventh O site, O(3) is bonded in a trigonal planar geometry to one Mg(1), one Mg(4), and one C(3) atom. In the eighth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Mg(2) and one C(3) atom. In the ninth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mg(2), and one C(5) atom. In the tenth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mg(2), and one C(4) atom. In the eleventh O site, O(7) is bonded in a trigonal planar geometry to one Mg(1), one Mg(3), and one C(6) atom. In the twelfth O site, O(8) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mg(2), and one C(2) atom. Linkers: 48 [O]C=O. Metal clusters: 24 [Mg]. The MOF has largest included sphere 5.66 A, density 1.37 g/cm3, surface area 3597.90 m2/g, accessible volume 0.26 cm3/g |
ASUJIJ_clean | ZnC9N5H5O4C3H2 crystallizes in the monoclinic P2_1/c space group. The structure consists of four 2,3-dimethyl-1,3-butadiene molecules inside a ZnC9N5H5O4 framework. In the ZnC9N5H5O4 framework, there are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a tetrahedral geometry to one N(1), one N(4), one O(1), and one O(8) atom. The Zn(1)-N(1) bond length is 2.01 Å. The Zn(1)-N(4) bond length is 2.02 Å. The Zn(1)-O(1) bond length is 1.95 Å. The Zn(1)-O(8) bond length is 1.94 Å. In the second Zn site, Zn(2) is bonded in a tetrahedral geometry to one N(5), one N(8), one O(4), and one O(6) atom. The Zn(2)-N(5) bond length is 2.02 Å. The Zn(2)-N(8) bond length is 2.05 Å. The Zn(2)-O(4) bond length is 1.92 Å. The Zn(2)-O(6) bond length is 1.95 Å. There are eighteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one N(1), and one N(4) atom. The C(1)-C(2) bond length is 1.49 Å. The C(1)-N(1) bond length is 1.33 Å. The C(1)-N(4) bond length is 1.34 Å. In the second C site, C(2) is bonded in a 3-coordinate geometry to one C(1), one N(9), one H(1), and one H(2) atom. The C(2)-N(9) bond length is 1.49 Å. The C(2)-H(1) bond length is 0.97 Å. The C(2)-H(2) bond length is 0.97 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one N(9) and one H(3) atom. The C(3)-N(9) bond length is 1.34 Å. The C(3)-H(3) bond length is 0.93 Å. In the fourth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one N(9) and one H(6) atom. The C(7)-N(9) bond length is 1.35 Å. The C(7)-H(6) bond length is 0.93 Å. In the fifth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(15), and one C(16) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-C(15) bond length is 1.39 Å. The C(10)-C(16) bond length is 1.50 Å. In the sixth C site, C(11) is bonded in a distorted single-bond geometry to one C(10), one C(12), and one H(8) atom. The C(11)-C(12) bond length is 1.40 Å. The C(11)-H(8) bond length is 0.93 Å. In the seventh C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(17) atom. The C(12)-C(13) bond length is 1.40 Å. The C(12)-C(17) bond length is 1.51 Å. In the eighth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(18) atom. The C(13)-C(14) bond length is 1.40 Å. The C(13)-C(18) bond length is 1.50 Å. In the ninth C site, C(14) is bonded in a distorted single-bond geometry to one C(13), one C(15), and one H(9) atom. The C(14)-C(15) bond length is 1.39 Å. The C(14)-H(9) bond length is 0.93 Å. In the tenth C site, C(15) is bonded in a trigonal planar geometry to one C(10), one C(14), and one C(24) atom. The C(15)-C(24) bond length is 1.52 Å. In the eleventh C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(7), and one O(8) atom. The C(16)-O(7) bond length is 1.22 Å. The C(16)-O(8) bond length is 1.27 Å. In the twelfth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(12), one O(5), and one O(6) atom. The C(17)-O(5) bond length is 1.23 Å. The C(17)-O(6) bond length is 1.28 Å. In the thirteenth C site, C(18) is bonded in a bent 120 degrees geometry to one C(13), one O(3), and one O(4) atom. The C(18)-O(3) bond length is 1.23 Å. The C(18)-O(4) bond length is 1.28 Å. In the fourteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one N(10) and one H(10) atom. The C(19)-N(10) bond length is 1.35 Å. The C(19)-H(10) bond length is 0.93 Å. In the fifteenth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one N(10) and one H(11) atom. The C(20)-N(10) bond length is 1.34 Å. The C(20)-H(11) bond length is 0.93 Å. In the sixteenth C site, C(22) is bonded in a 3-coordinate geometry to one C(23); one N(10); and two equivalent H(13,14) atoms. The C(22)-C(23) bond length is 1.50 Å. The C(22)-N(10) bond length is 1.49 Å. Both C(22)-H(13,14) bond lengths are 0.97 Å. In the seventeenth C site, C(23) is bonded in a distorted trigonal planar geometry to one C(22), one N(5), and one N(8) atom. The C(23)-N(5) bond length is 1.33 Å. The C(23)-N(8) bond length is 1.33 Å. In the eighteenth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one C(15), one O(1), and one O(2) atom. The C(24)-O(1) bond length is 1.26 Å. The C(24)-O(2) bond length is 1.23 Å. There are ten inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Zn(1), one C(1), and one N(2) atom. The N(1)-N(2) bond length is 1.35 Å. In the second N site, N(2) is bonded in a water-like geometry to one N(1) and one N(3) atom. The N(2)-N(3) bond length is 1.30 Å. In the third N site, N(3) is bonded in a water-like geometry to one N(2) and one N(4) atom. The N(3)-N(4) bond length is 1.36 Å. In the fourth N site, N(4) is bonded in a 3-coordinate geometry to one Zn(1), one C(1), and one N(3) atom. In the fifth N site, N(5) is bonded in a 3-coordinate geometry to one Zn(2), one C(23), and one N(6) atom. The N(5)-N(6) bond length is 1.35 Å. In the sixth N site, N(6) is bonded in a water-like geometry to one N(5) and one N(7) atom. The N(6)-N(7) bond length is 1.30 Å. In the seventh N site, N(7) is bonded in a water-like geometry to one N(6) and one N(8) atom. The N(7)-N(8) bond length is 1.36 Å. In the eighth N site, N(8) is bonded in a 3-coordinate geometry to one Zn(2), one C(23), and one N(7) atom. In the ninth N site, N(9) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(7) atom. In the tenth N site, N(10) is bonded in a trigonal planar geometry to one C(19), one C(20), and one C(22) atom. There are nine inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(8) is bonded in a single-bond geometry to one C(11) atom. In the sixth H site, H(9) is bonded in a single-bond geometry to one C(14) atom. In the seventh H site, H(10) is bonded in a single-bond geometry to one C(19) atom. In the eighth H site, H(11) is bonded in a single-bond geometry to one C(20) atom. In the ninth H site, H(13,14) is bonded in a single-bond geometry to one C(22) atom. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a single-bond geometry to one C(17) atom. In the second O site, O(6) is bonded in a water-like geometry to one Zn(2) and one C(17) atom. In the third O site, O(7) is bonded in a single-bond geometry to one C(16) atom. In the fourth O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(24) atom. In the fifth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(18) atom. In the sixth O site, O(8) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(16) atom. In the seventh O site, O(2) is bonded in a single-bond geometry to one C(24) atom. In the eighth O site, O(3) is bonded in a single-bond geometry to one C(18) atom. Linkers: 4 [CH]1C=C(C2=C[CH]N(CC3=NN=N[N]3)C=C2)C=CN1CC1=NN=N[N]1 ,4 [O]C(=O)c1cc(C([O])=O)c(C([O])=O)cc1C([O])=O. Metal clusters: 8 O=[C]O[Zn]O[C]=O. The MOF has largest included sphere 4.54 A, density 1.41 g/cm3, surface area 3968.95 m2/g, accessible volume 0.36 cm3/g |
PURSOK_clean | ZnC8H4O4 is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one ZnC8H4O4 cluster. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 3-coordinate geometry to one O(2), one O(4), and one O(5) atom. The Zn(1)-O(2) bond length is 1.97 Å. The Zn(1)-O(4) bond length is 2.06 Å. The Zn(1)-O(5) bond length is 2.05 Å. In the second Zn site, Zn(2) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms. Both Zn(2)-O(1) bond lengths are 2.10 Å. Both Zn(2)-O(3) bond lengths are 2.06 Å. Both Zn(2)-O(5) bond lengths are 2.18 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.51 Å. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.27 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(4) bond length is 1.37 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(2) and one H(2) atom. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(3), and one O(4) atom. The C(5)-C(6) bond length is 1.51 Å. The C(5)-O(3) bond length is 1.24 Å. The C(5)-O(4) bond length is 1.27 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(8) atom. The C(6)-C(7) bond length is 1.39 Å. The C(6)-C(8) bond length is 1.40 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(6) and one H(3,4) atom. The C(7)-H(3,4) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(6) and one H(3,4) atom. The C(8)-H(3,4) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(5), and one O(6) atom. The C(9)-C(10) bond length is 1.50 Å. The C(9)-O(5) bond length is 1.28 Å. The C(9)-O(6) bond length is 1.25 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(9) atom. The C(10)-C(11) bond length is 1.38 Å. The C(10)-C(12) bond length is 1.38 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(10) and one H(5) atom. The C(11)-H(5) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(10) and one H(6) atom. The C(12)-H(6) bond length is 0.93 Å. There are five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3,4) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(11) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(12) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zn(2) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Zn(2) and one C(5) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(5) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Zn(1), one Zn(2), and one C(9) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one C(9) atom. Linkers: 3 [O]C(=O)c1ccc(C([O])=O)cc1. Metal clusters: 1 O=[C]O[Zn]1O[C]O[Zn]2(O[C]O1)O[C]O[Zn](O[C]=O)O[C]O2. RCSR code: pcu. The MOF has largest included sphere 4.45 A, density 1.35 g/cm3, surface area 3816.68 m2/g, accessible volume 0.37 cm3/g |
MUFXUI_clean | Tb2C12(NO4)3 crystallizes in the triclinic P-1 space group. There are four inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a 9-coordinate geometry to one N(1), one N(3), one O(1), one O(10), one O(11), one O(4), one O(5), one O(7), and one O(9) atom. The Tb(1)-N(1) bond length is 2.57 Å. The Tb(1)-N(3) bond length is 2.52 Å. The Tb(1)-O(1) bond length is 2.39 Å. The Tb(1)-O(10) bond length is 2.54 Å. The Tb(1)-O(11) bond length is 2.34 Å. The Tb(1)-O(4) bond length is 2.37 Å. The Tb(1)-O(5) bond length is 2.38 Å. The Tb(1)-O(7) bond length is 2.49 Å. The Tb(1)-O(9) bond length is 2.40 Å. In the second Tb site, Tb(2) is bonded in a 4-coordinate geometry to one O(13), one O(16), one O(2), and one O(3) atom. The Tb(2)-O(13) bond length is 2.37 Å. The Tb(2)-O(16) bond length is 2.34 Å. The Tb(2)-O(2) bond length is 2.43 Å. The Tb(2)-O(3) bond length is 2.33 Å. In the third Tb site, Tb(3) is bonded in a 8-coordinate geometry to one N(2), one N(5), one O(14), one O(15), one O(19), one O(21), one O(23), and one O(24) atom. The Tb(3)-N(2) bond length is 2.71 Å. The Tb(3)-N(5) bond length is 2.51 Å. The Tb(3)-O(14) bond length is 2.46 Å. The Tb(3)-O(15) bond length is 2.41 Å. The Tb(3)-O(19) bond length is 2.40 Å. The Tb(3)-O(21) bond length is 2.39 Å. The Tb(3)-O(23) bond length is 2.49 Å. The Tb(3)-O(24) bond length is 2.49 Å. In the fourth Tb site, Tb(4) is bonded in a 3-coordinate geometry to one O(17), one O(20), and one O(8) atom. The Tb(4)-O(17) bond length is 2.37 Å. The Tb(4)-O(20) bond length is 2.54 Å. The Tb(4)-O(8) bond length is 2.45 Å. There are twenty-four inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.54 Å. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.22 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one N(1) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-N(1) bond length is 1.36 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one N(1) atom. The C(3)-C(4) bond length is 1.52 Å. The C(3)-N(1) bond length is 1.38 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(3), and one O(4) atom. The C(4)-O(3) bond length is 1.24 Å. The C(4)-O(4) bond length is 1.21 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one O(7) and one O(8) atom. The C(5)-O(7) bond length is 1.24 Å. The C(5)-O(8) bond length is 1.23 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(7) and one N(3) atom. The C(6)-C(7) bond length is 1.38 Å. The C(6)-N(3) bond length is 1.35 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(11), one C(6), and one N(4) atom. The C(7)-C(11) bond length is 1.55 Å. The C(7)-N(4) bond length is 1.32 Å. In the eighth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(12), one C(9), and one N(4) atom. The C(8)-C(12) bond length is 1.50 Å. The C(8)-C(9) bond length is 1.35 Å. The C(8)-N(4) bond length is 1.33 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(10), one C(8), and one N(3) atom. The C(9)-C(10) bond length is 1.51 Å. The C(9)-N(3) bond length is 1.44 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(5), and one O(6) atom. The C(10)-O(5) bond length is 1.24 Å. The C(10)-O(6) bond length is 1.26 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(11), and one O(12) atom. The C(11)-O(11) bond length is 1.28 Å. The C(11)-O(12) bond length is 1.27 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(10), and one O(9) atom. The C(12)-O(10) bond length is 1.28 Å. The C(12)-O(9) bond length is 1.24 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one O(13) and one O(14) atom. The C(13)-O(13) bond length is 1.22 Å. The C(13)-O(14) bond length is 1.26 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(15) and one N(2) atom. The C(14)-C(15) bond length is 1.45 Å. The C(14)-N(2) bond length is 1.23 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(14), one C(16), and one N(2) atom. The C(15)-C(16) bond length is 1.53 Å. The C(15)-N(2) bond length is 1.32 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(15), one O(15), and one O(16) atom. The C(16)-O(15) bond length is 1.24 Å. The C(16)-O(16) bond length is 1.23 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(18), one O(17), and one O(18) atom. The C(17)-C(18) bond length is 1.54 Å. The C(17)-O(17) bond length is 1.34 Å. The C(17)-O(18) bond length is 1.25 Å. In the eighteenth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(17), one C(19), and one N(6) atom. The C(18)-C(19) bond length is 1.39 Å. The C(18)-N(6) bond length is 1.37 Å. In the nineteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(18) and one N(5) atom. The C(19)-N(5) bond length is 1.32 Å. In the twentieth C site, C(20) is bonded in a distorted single-bond geometry to one C(21), one C(23), and one N(5) atom. The C(20)-C(21) bond length is 1.34 Å. The C(20)-C(23) bond length is 1.52 Å. The C(20)-N(5) bond length is 1.33 Å. In the twenty-first C site, C(21) is bonded in a distorted trigonal planar geometry to one C(20), one C(22), and one N(6) atom. The C(21)-C(22) bond length is 1.49 Å. The C(21)-N(6) bond length is 1.37 Å. In the twenty-second C site, C(22) is bonded in a distorted bent 120 degrees geometry to one C(21), one O(23), and one O(24) atom. The C(22)-O(23) bond length is 1.27 Å. The C(22)-O(24) bond length is 1.33 Å. In the twenty-third C site, C(23) is bonded in a distorted bent 120 degrees geometry to one C(20), one O(21), and one O(22) atom. The C(23)-O(21) bond length is 1.24 Å. The C(23)-O(22) bond length is 1.21 Å. In the twenty-fourth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one O(19) and one O(20) atom. The C(24)-O(19) bond length is 1.28 Å. The C(24)-O(20) bond length is 1.22 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Tb(1), one C(2), and one C(3) atom. In the second N site, N(2) is bonded in a distorted bent 120 degrees geometry to one Tb(3), one C(14), and one C(15) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Tb(1), one C(6), and one C(9) atom. In the fourth N site, N(4) is bonded in a bent 120 degrees geometry to one C(7) and one C(8) atom. In the fifth N site, N(5) is bonded in a distorted trigonal planar geometry to one Tb(3), one C(19), and one C(20) atom. In the sixth N site, N(6) is bonded in a bent 120 degrees geometry to one C(18) and one C(21) atom. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Tb(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Tb(2) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Tb(2) and one C(4) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Tb(1) and one C(4) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Tb(1) and one C(10) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one C(10) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Tb(1) and one C(5) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Tb(4) and one C(5) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Tb(1) and one C(12) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Tb(1) and one C(12) atom. In the eleventh O site, O(11) is bonded in a 2-coordinate geometry to one Tb(1) and one C(11) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one C(11) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Tb(2) and one C(13) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one Tb(3) and one C(13) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 120 degrees geometry to one Tb(3) and one C(16) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Tb(2) and one C(16) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 120 degrees geometry to one Tb(4) and one C(17) atom. In the eighteenth O site, O(18) is bonded in a single-bond geometry to one C(17) atom. In the nineteenth O site, O(19) is bonded in a distorted bent 120 degrees geometry to one Tb(3) and one C(24) atom. In the twentieth O site, O(20) is bonded in a distorted single-bond geometry to one Tb(4) and one C(24) atom. In the twenty-first O site, O(21) is bonded in a distorted bent 120 degrees geometry to one Tb(3) and one C(23) atom. In the twenty-second O site, O(22) is bonded in a single-bond geometry to one C(23) atom. In the twenty-third O site, O(23) is bonded in a distorted single-bond geometry to one Tb(3) and one C(22) atom. In the twenty-fourth O site, O(24) is bonded in a distorted single-bond geometry to one Tb(3) and one C(22) atom. Linkers: 6 [O]C(=O)c1nc(C([O])=O)c(C([O])=O)nc1C([O])=O. Metal clusters: 8 [Tb]. The MOF has largest included sphere 6.32 A, density 1.92 g/cm3, surface area 2448.92 m2/g, accessible volume 0.18 cm3/g |
UFISOS_clean | Fe2C4O9Cl2 crystallizes in the orthorhombic Fdd2 space group. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one Cl(1) atom to form distorted corner-sharing FeClO5 octahedra. The corner-sharing octahedral tilt angles are 46°. The Fe(1)-O(1) bond length is 2.14 Å. The Fe(1)-O(2) bond length is 2.04 Å. The Fe(1)-O(3) bond length is 2.13 Å. The Fe(1)-O(4) bond length is 2.04 Å. The Fe(1)-O(5) bond length is 1.87 Å. The Fe(1)-Cl(1) bond length is 2.27 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(4) atom. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(4) bond length is 1.26 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(2) and one O(3) atom. The C(2)-O(2) bond length is 1.26 Å. The C(2)-O(3) bond length is 1.25 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Fe(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Fe(1) and one C(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Fe(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Fe(1) and one C(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to two equivalent Fe(1) atoms. Cl(1) is bonded in a single-bond geometry to one Fe(1) atom. Linkers: 16 [O]C(=O)C([O])=O. Metal clusters: 16 [Fe]. The MOF has largest included sphere 3.95 A, density 1.57 g/cm3, surface area 3076.81 m2/g, accessible volume 0.31 cm3/g |
IYESUC_clean | CoInC48H24(NO2)4 crystallizes in the orthorhombic Cccm space group. The structure consists of a CoInC48H24(NO2)4 framework. Co(1) is bonded in a rectangular see-saw-like geometry to one N(2), one N(3), and two equivalent N(1) atoms. The Co(1)-N(2) bond length is 1.94 Å. The Co(1)-N(3) bond length is 1.98 Å. Both Co(1)-N(1) bond lengths are 1.99 Å. In(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Both In(1)-O(1) bond lengths are 2.31 Å. Both In(1)-O(2) bond lengths are 2.25 Å. Both In(1)-O(3) bond lengths are 2.29 Å. Both In(1)-O(4) bond lengths are 2.27 Å. There are twenty-four inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.52 Å. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.26 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(6) atom. The C(2)-C(3) bond length is 1.34 Å. The C(2)-C(6) bond length is 1.40 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(8) atom. The C(4)-C(5) bond length is 1.37 Å. The C(4)-C(7) bond length is 1.41 Å. The C(4)-C(8) bond length is 1.48 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one H(2) atom. The C(5)-H(2) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(2), one C(7), and one H(3) atom. The C(6)-C(7) bond length is 1.42 Å. The C(6)-H(3) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(4), one C(6), and one H(4) atom. The C(7)-H(4) bond length is 0.95 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(18), one C(4), and one C(9) atom. The C(8)-C(18) bond length is 1.39 Å. The C(8)-C(9) bond length is 1.39 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(12), one C(8), and one N(2) atom. The C(9)-C(12) bond length is 1.44 Å. The C(9)-N(2) bond length is 1.40 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(11) and one H(5) atom. The C(10)-C(11) bond length is 1.44 Å. The C(10)-H(5) bond length is 0.95 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal planar geometry to one C(10), one C(16), and one N(1) atom. The C(11)-C(16) bond length is 1.43 Å. The C(11)-N(1) bond length is 1.32 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(9) and one H(6) atom. The C(12)-H(6) bond length is 0.95 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(18) and one H(7) atom. The C(13)-C(18) bond length is 1.43 Å. The C(13)-H(7) bond length is 0.95 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(15), one C(16), and one C(17) atom. The C(14)-C(15) bond length is 1.42 Å. The C(14)-C(16) bond length is 1.50 Å. The C(14)-C(17) bond length is 1.38 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(14), one C(23), and one H(8) atom. The C(15)-C(23) bond length is 1.41 Å. The C(15)-H(8) bond length is 0.95 Å. In the sixteenth C site, C(16) is bonded in a trigonal planar geometry to one C(11), one C(14), and one C(19) atom. The C(16)-C(19) bond length is 1.36 Å. In the seventeenth C site, C(17) is bonded in a distorted single-bond geometry to one C(14), one C(22), and one H(9) atom. The C(17)-C(22) bond length is 1.38 Å. The C(17)-H(9) bond length is 0.95 Å. In the eighteenth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(13), one C(8), and one N(1) atom. The C(18)-N(1) bond length is 1.39 Å. In the nineteenth C site, C(19) is bonded in a distorted trigonal planar geometry to one C(16), one C(20), and one N(3) atom. The C(19)-C(20) bond length is 1.47 Å. The C(19)-N(3) bond length is 1.37 Å. In the twentieth C site, C(20) is bonded in a distorted single-bond geometry to one C(19) and one H(10) atom. The C(20)-H(10) bond length is 0.95 Å. In the twenty-first C site, C(21) is bonded in a trigonal planar geometry to one C(22), one C(23), and one C(24) atom. The C(21)-C(22) bond length is 1.40 Å. The C(21)-C(23) bond length is 1.39 Å. The C(21)-C(24) bond length is 1.50 Å. In the twenty-second C site, C(22) is bonded in a distorted trigonal planar geometry to one C(17), one C(21), and one H(11) atom. The C(22)-H(11) bond length is 0.95 Å. In the twenty-third C site, C(23) is bonded in a distorted trigonal planar geometry to one C(15), one C(21), and one H(12) atom. The C(23)-H(12) bond length is 0.95 Å. In the twenty-fourth C site, C(24) is bonded in a bent 120 degrees geometry to one C(21), one O(3), and one O(4) atom. The C(24)-O(3) bond length is 1.29 Å. The C(24)-O(4) bond length is 1.26 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Co(1), one C(11), and one C(18) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Co(1) and two equivalent C(9) atoms. In the third N site, N(3) is bonded in a trigonal planar geometry to one Co(1) and two equivalent C(19) atoms. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(10) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(12) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(13) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(15) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(17) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(20) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(22) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(23) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted L-shaped geometry to one In(1) and one C(1) atom. In the second O site, O(2) is bonded in an L-shaped geometry to one In(1) and one C(1) atom. In the third O site, O(3) is bonded in an L-shaped geometry to one In(1) and one C(24) atom. In the fourth O site, O(4) is bonded in an L-shaped geometry to one In(1) and one C(24) atom. Linkers: 9 [O]C(=O)c1ccc(cc1)C1=C2C=CC3=[N]2[Co@@]24n5c1ccc5C(=C1[N]2=C(C=C1)C(=c1n4c(=C3c2ccc(cc2)C(=O)[O])cc1)c1ccc(cc1)C(=O)[O])c1ccc(cc1)C(=O)[O]. Metal clusters: 8 [O][C]=O.[O][C]O[In](O[C]=O)O[C]=O. RCSR code: pts. The MOF has largest included sphere 9.20 A, density 0.88 g/cm3, surface area 4087.13 m2/g, accessible volume 0.68 cm3/g |
XIRHUC_clean | NaZn2C28H26(NO6)2 is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one NaZn2C28H26(NO6)2 cluster. Na(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form NaO6 octahedra that share corners with two equivalent Zn(1)NO3 tetrahedra. Both Na(1)-O(1) bond lengths are 2.33 Å. Both Na(1)-O(3) bond lengths are 2.30 Å. Both Na(1)-O(5) bond lengths are 2.51 Å. Zn(1) is bonded to one N(1), one O(2), one O(4), and one O(5) atom to form ZnNO3 tetrahedra that share a cornercorner with one Na(1)O6 octahedra, a cornercorner with one C(13)H3N tetrahedra, and a cornercorner with one C(14)H3N tetrahedra. The corner-sharing octahedral tilt angles are 86°. The Zn(1)-N(1) bond length is 2.06 Å. The Zn(1)-O(2) bond length is 1.97 Å. The Zn(1)-O(4) bond length is 1.98 Å. The Zn(1)-O(5) bond length is 1.96 Å. There are fourteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.51 Å. The C(1)-O(1) bond length is 1.23 Å. The C(1)-O(2) bond length is 1.28 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(4) bond length is 1.40 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(2) atom. The C(3)-H(2) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(2) and one H(3) atom. The C(4)-H(3) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(3), and one O(4) atom. The C(5)-C(6) bond length is 1.51 Å. The C(5)-O(3) bond length is 1.23 Å. The C(5)-O(4) bond length is 1.27 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(8) atom. The C(6)-C(7) bond length is 1.38 Å. The C(6)-C(8) bond length is 1.38 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(6) and one H(4) atom. The C(7)-H(4) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(6) and one H(5) atom. The C(8)-H(5) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(5), and one O(6) atom. The C(9)-C(10) bond length is 1.51 Å. The C(9)-O(5) bond length is 1.29 Å. The C(9)-O(6) bond length is 1.22 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(9) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-C(12) bond length is 1.39 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(10) and one H(6,7) atom. The C(11)-H(6,7) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(10) and one H(6,7) atom. The C(12)-H(6,7) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded to one N(1); one H(10); and two equivalent H(8,9,12) atoms to form CH3N tetrahedra that share a cornercorner with one Zn(1)NO3 tetrahedra and a cornercorner with one C(14)H3N tetrahedra. The C(13)-N(1) bond length is 1.47 Å. The C(13)-H(10) bond length is 0.96 Å. Both C(13)-H(8,9,12) bond lengths are 0.96 Å. In the fourteenth C site, C(14) is bonded to one N(1); one H(11); one H(13); and one H(8,9,12) atom to form CH3N tetrahedra that share a cornercorner with one Zn(1)NO3 tetrahedra and a cornercorner with one C(13)H3N tetrahedra. The C(14)-N(1) bond length is 1.48 Å. The C(14)-H(11) bond length is 0.96 Å. The C(14)-H(13) bond length is 0.96 Å. The C(14)-H(8,9,12) bond length is 0.96 Å. N(1) is bonded in a distorted single-bond geometry to one Zn(1), one C(13), one C(14), and one H(1) atom. The N(1)-H(1) bond length is 0.86 Å. There are ten inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(8) atom. In the sixth H site, H(6,7) is bonded in a single-bond geometry to one C(11) atom. In the seventh H site, H(8,9,12) is bonded in a single-bond geometry to one C(13) atom. In the eighth H site, H(10) is bonded in a single-bond geometry to one C(13) atom. In the ninth H site, H(11) is bonded in a single-bond geometry to one C(14) atom. In the tenth H site, H(13) is bonded in a single-bond geometry to one C(14) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Na(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Na(1) and one C(5) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one Zn(1) and one C(5) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Na(1), one Zn(1), and one C(9) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one C(9) atom. Linkers: 4 [O]C(=O)c1ccc(C([O])=O)cc1. Metal clusters: 1 [Na] ,2 [Zn]. The MOF has largest included sphere 3.90 A, density 1.37 g/cm3, surface area 4533.84 m2/g, accessible volume 0.33 cm3/g |
UZAFIL_clean | NiC18H20(N4O)2(CH2)2 crystallizes in the monoclinic P2_1/c space group. The structure consists of eight 02329_fluka molecules inside a NiC18H20(N4O)2 framework. In the NiC18H20(N4O)2 framework, Ni(1) is bonded in a square pyramidal geometry to one N(2), one N(4), one N(6), one N(8), and one O(1) atom. The Ni(1)-N(2) bond length is 2.10 Å. The Ni(1)-N(4) bond length is 2.12 Å. The Ni(1)-N(6) bond length is 2.10 Å. The Ni(1)-N(8) bond length is 2.10 Å. The Ni(1)-O(1) bond length is 2.06 Å. There are eighteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.37 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(2) atom. The C(2)-N(2) bond length is 1.38 Å. The C(2)-H(2) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(3) atom. The C(3)-N(1) bond length is 1.35 Å. The C(3)-N(2) bond length is 1.31 Å. The C(3)-H(3) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a 3-coordinate geometry to one C(5); one N(1); and two equivalent H(4,5) atoms. The C(4)-C(5) bond length is 1.55 Å. The C(4)-N(1) bond length is 1.47 Å. Both C(4)-H(4,5) bond lengths are 0.97 Å. In the fifth C site, C(5) is bonded in a tetrahedral geometry to one C(10), one C(14), one C(4), and one C(6) atom. The C(5)-C(10) bond length is 1.54 Å. The C(5)-C(14) bond length is 1.55 Å. The C(5)-C(6) bond length is 1.53 Å. In the sixth C site, C(6) is bonded in a 3-coordinate geometry to one C(5); one N(3); and two equivalent H(6,7) atoms. The C(6)-N(3) bond length is 1.47 Å. Both C(6)-H(6,7) bond lengths are 0.97 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(8), one N(3), and one H(8) atom. The C(7)-C(8) bond length is 1.34 Å. The C(7)-N(3) bond length is 1.38 Å. The C(7)-H(8) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(7), one N(4), and one H(9) atom. The C(8)-N(4) bond length is 1.37 Å. The C(8)-H(9) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(10) atom. The C(9)-N(3) bond length is 1.35 Å. The C(9)-N(4) bond length is 1.32 Å. The C(9)-H(10) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a 3-coordinate geometry to one C(5); one N(5); and two equivalent H(11,12) atoms. The C(10)-N(5) bond length is 1.47 Å. Both C(10)-H(11,12) bond lengths are 0.97 Å. In the eleventh C site, C(11) is bonded in a 2-coordinate geometry to one C(12), one N(5), and one H(13) atom. The C(11)-C(12) bond length is 1.34 Å. The C(11)-N(5) bond length is 1.36 Å. The C(11)-H(13) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(11), one N(6), and one H(14) atom. The C(12)-N(6) bond length is 1.37 Å. The C(12)-H(14) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one N(5), one N(6), and one H(15) atom. The C(13)-N(5) bond length is 1.34 Å. The C(13)-N(6) bond length is 1.31 Å. The C(13)-H(15) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a 3-coordinate geometry to one C(5); one N(7); and two equivalent H(16,17) atoms. The C(14)-N(7) bond length is 1.46 Å. Both C(14)-H(16,17) bond lengths are 0.97 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(16), one N(7), and one H(18) atom. The C(15)-C(16) bond length is 1.35 Å. The C(15)-N(7) bond length is 1.37 Å. The C(15)-H(18) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(15), one N(8), and one H(19) atom. The C(16)-N(8) bond length is 1.37 Å. The C(16)-H(19) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a trigonal planar geometry to one N(7), one N(8), and one H(20) atom. The C(17)-N(7) bond length is 1.35 Å. The C(17)-N(8) bond length is 1.31 Å. The C(17)-H(20) bond length is 0.93 Å. In the eighteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(18)-O(1) bond length is 1.26 Å. The C(18)-O(2) bond length is 1.25 Å. There are eight inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Ni(1), one C(2), and one C(3) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one C(6), one C(7), and one C(9) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Ni(1), one C(8), and one C(9) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(13) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Ni(1), one C(12), and one C(13) atom. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one C(14), one C(15), and one C(17) atom. In the eighth N site, N(8) is bonded in a trigonal planar geometry to one Ni(1), one C(16), and one C(17) atom. There are sixteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(4,5) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(6,7) is bonded in a single-bond geometry to one C(6) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(7) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(8) atom. In the eighth H site, H(10) is bonded in a single-bond geometry to one C(9) atom. In the ninth H site, H(11,12) is bonded in a single-bond geometry to one C(10) atom. In the tenth H site, H(13) is bonded in a single-bond geometry to one C(11) atom. In the eleventh H site, H(14) is bonded in a single-bond geometry to one C(12) atom. In the twelfth H site, H(15) is bonded in a single-bond geometry to one C(13) atom. In the thirteenth H site, H(16,17) is bonded in a single-bond geometry to one C(14) atom. In the fourteenth H site, H(18) is bonded in a single-bond geometry to one C(15) atom. In the fifteenth H site, H(19) is bonded in a single-bond geometry to one C(16) atom. In the sixteenth H site, H(20) is bonded in a single-bond geometry to one C(17) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one C(18) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(18) atom. Linkers: 2 [O]C(=O)CCCCC([O])=O ,4 c1cn(CC(Cn2ccnc2)(Cn2ccnc2)Cn2ccnc2)cn1. Metal clusters: 4 O=[C]O[Ni]. The MOF has largest included sphere 4.70 A, density 1.15 g/cm3, surface area 4824.68 m2/g, accessible volume 0.39 cm3/g |
UCUJOU_clean | Mo12Zn4C24N3H13O32C8N3H5 is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight C8N3H5 clusters and eight Mo12Zn4C24N3H13O32 clusters. In each C8N3H5 cluster, there are eight inequivalent C sites. In the first C site, C(19) is bonded in a distorted single-bond geometry to one C(3) and one H(10) atom. The C(19)-C(3) bond length is 1.40 Å. The C(19)-H(10) bond length is 0.93 Å. In the second C site, C(29) is bonded in a distorted single-bond geometry to one C(6) and one H(17) atom. The C(29)-C(6) bond length is 1.37 Å. The C(29)-H(17) bond length is 0.93 Å. In the third C site, C(1) is bonded in a distorted trigonal planar geometry to one C(3), one N(2), and one N(3) atom. The C(1)-C(3) bond length is 1.44 Å. The C(1)-N(2) bond length is 1.30 Å. The C(1)-N(3) bond length is 1.33 Å. In the fourth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(6), one N(1), and one N(2) atom. The C(5)-C(6) bond length is 1.45 Å. The C(5)-N(1) bond length is 1.33 Å. The C(5)-N(2) bond length is 1.30 Å. In the fifth C site, C(6) is bonded in a trigonal planar geometry to one C(2), one C(29), and one C(5) atom. The C(6)-C(2) bond length is 1.41 Å. In the sixth C site, C(3) is bonded in a trigonal planar geometry to one C(1), one C(19), and one C(4) atom. The C(3)-C(4) bond length is 1.45 Å. In the seventh C site, C(2) is bonded in a distorted single-bond geometry to one C(6) and one H(2) atom. The C(2)-H(2) bond length is 0.93 Å. In the eighth C site, C(4) is bonded in a single-bond geometry to one C(3) and one H(3) atom. The C(4)-H(3) bond length is 0.93 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted bent 120 degrees geometry to one C(5), one N(3), and one H(1) atom. The N(1)-N(3) bond length is 1.34 Å. The N(1)-H(1) bond length is 0.86 Å. In the second N site, N(3) is bonded in a distorted single-bond geometry to one C(1) and one N(1) atom. In the third N site, N(2) is bonded in a water-like geometry to one C(1) and one C(5) atom. There are five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(10) is bonded in a single-bond geometry to one C(19) atom. In the fifth H site, H(17) is bonded in a single-bond geometry to one C(29) atom. In each Mo12Zn4C24N3H13O32 cluster, there are twelve inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 4-coordinate geometry to one O(13), one O(25), one O(3), and one O(5) atom. The Mo(1)-O(13) bond length is 1.81 Å. The Mo(1)-O(25) bond length is 1.82 Å. The Mo(1)-O(3) bond length is 2.02 Å. The Mo(1)-O(5) bond length is 1.99 Å. In the second Mo site, Mo(2) is bonded in a distorted square co-planar geometry to one O(12), one O(13), one O(2), and one O(7) atom. The Mo(2)-O(12) bond length is 1.89 Å. The Mo(2)-O(13) bond length is 2.07 Å. The Mo(2)-O(2) bond length is 1.95 Å. The Mo(2)-O(7) bond length is 1.96 Å. In the third Mo site, Mo(3) is bonded in a distorted rectangular see-saw-like geometry to one O(19), one O(20), one O(6), and one O(9) atom. The Mo(3)-O(19) bond length is 1.98 Å. The Mo(3)-O(20) bond length is 1.78 Å. The Mo(3)-O(6) bond length is 1.99 Å. The Mo(3)-O(9) bond length is 1.82 Å. In the fourth Mo site, Mo(4) is bonded in a distorted square co-planar geometry to one O(16), one O(18), one O(4), and one O(8) atom. The Mo(4)-O(16) bond length is 2.07 Å. The Mo(4)-O(18) bond length is 2.02 Å. The Mo(4)-O(4) bond length is 1.93 Å. The Mo(4)-O(8) bond length is 1.94 Å. In the fifth Mo site, Mo(5) is bonded in a 4-coordinate geometry to one O(18), one O(19), one O(24), and one O(6) atom. The Mo(5)-O(18) bond length is 1.78 Å. The Mo(5)-O(19) bond length is 2.01 Å. The Mo(5)-O(24) bond length is 1.87 Å. The Mo(5)-O(6) bond length is 1.95 Å. In the sixth Mo site, Mo(6) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(17), one O(3), and one O(5) atom. The Mo(6)-O(11) bond length is 1.81 Å. The Mo(6)-O(17) bond length is 1.82 Å. The Mo(6)-O(3) bond length is 1.96 Å. The Mo(6)-O(5) bond length is 2.01 Å. In the seventh Mo site, Mo(7) is bonded in a distorted square co-planar geometry to one O(12), one O(25), one O(4), and one O(8) atom. The Mo(7)-O(12) bond length is 1.99 Å. The Mo(7)-O(25) bond length is 2.02 Å. The Mo(7)-O(4) bond length is 1.95 Å. The Mo(7)-O(8) bond length is 1.94 Å. In the eighth Mo site, Mo(8) is bonded in a 4-coordinate geometry to one O(2), one O(20), one O(21), and one O(7) atom. The Mo(8)-O(2) bond length is 1.94 Å. The Mo(8)-O(20) bond length is 2.05 Å. The Mo(8)-O(21) bond length is 2.06 Å. The Mo(8)-O(7) bond length is 1.95 Å. In the ninth Mo site, Mo(9) is bonded in a 4-coordinate geometry to one O(1), one O(11), one O(15), and one O(26) atom. The Mo(9)-O(1) bond length is 1.94 Å. The Mo(9)-O(11) bond length is 2.01 Å. The Mo(9)-O(15) bond length is 1.95 Å. The Mo(9)-O(26) bond length is 2.02 Å. In the tenth Mo site, Mo(10) is bonded in a 4-coordinate geometry to one O(1), one O(15), one O(21), and one O(9) atom. The Mo(10)-O(1) bond length is 1.96 Å. The Mo(10)-O(15) bond length is 1.93 Å. The Mo(10)-O(21) bond length is 2.07 Å. The Mo(10)-O(9) bond length is 2.01 Å. In the eleventh Mo site, Mo(11) is bonded in a 4-coordinate geometry to one O(10), one O(16), one O(22), and one O(24) atom. The Mo(11)-O(10) bond length is 1.96 Å. The Mo(11)-O(16) bond length is 2.08 Å. The Mo(11)-O(22) bond length is 1.95 Å. The Mo(11)-O(24) bond length is 1.97 Å. In the twelfth Mo site, Mo(12) is bonded in a 4-coordinate geometry to one O(10), one O(17), one O(22), and one O(26) atom. The Mo(12)-O(10) bond length is 1.95 Å. The Mo(12)-O(17) bond length is 1.99 Å. The Mo(12)-O(22) bond length is 1.94 Å. The Mo(12)-O(26) bond length is 2.09 Å. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a tetrahedral geometry to one O(29), one O(6), one O(7), and one O(8) atom. The Zn(1)-O(29) bond length is 1.91 Å. The Zn(1)-O(6) bond length is 2.00 Å. The Zn(1)-O(7) bond length is 2.01 Å. The Zn(1)-O(8) bond length is 1.99 Å. In the second Zn site, Zn(2) is bonded in a tetrahedral geometry to one O(1), one O(14), one O(2), and one O(5) atom. The Zn(2)-O(1) bond length is 1.97 Å. The Zn(2)-O(14) bond length is 1.91 Å. The Zn(2)-O(2) bond length is 1.98 Å. The Zn(2)-O(5) bond length is 1.95 Å. In the third Zn site, Zn(3) is bonded in a tetrahedral geometry to one O(10), one O(23), one O(3), and one O(4) atom. The Zn(3)-O(10) bond length is 1.97 Å. The Zn(3)-O(23) bond length is 1.93 Å. The Zn(3)-O(3) bond length is 1.96 Å. The Zn(3)-O(4) bond length is 1.97 Å. In the fourth Zn site, Zn(4) is bonded in a tetrahedral geometry to one O(15), one O(19), one O(22), and one O(27) atom. The Zn(4)-O(15) bond length is 1.99 Å. The Zn(4)-O(19) bond length is 1.96 Å. The Zn(4)-O(22) bond length is 1.97 Å. The Zn(4)-O(27) bond length is 1.90 Å. There are twenty-four inequivalent C sites. In the first C site, C(7) is bonded in a 3-coordinate geometry to one C(8), one N(4), and one N(5) atom. The C(7)-C(8) bond length is 1.46 Å. The C(7)-N(4) bond length is 1.33 Å. The C(7)-N(5) bond length is 1.34 Å. In the second C site, C(8) is bonded in a trigonal planar geometry to one C(11), one C(14), and one C(7) atom. The C(8)-C(11) bond length is 1.43 Å. The C(8)-C(14) bond length is 1.43 Å. In the third C site, C(9) is bonded in a single-bond geometry to one C(12) and one H(4) atom. The C(9)-C(12) bond length is 1.35 Å. The C(9)-H(4) bond length is 0.93 Å. In the fourth C site, C(10) is bonded in a distorted single-bond geometry to one C(12) and one H(5) atom. The C(10)-C(12) bond length is 1.43 Å. The C(10)-H(5) bond length is 0.93 Å. In the fifth C site, C(11) is bonded in a single-bond geometry to one C(8) and one H(6) atom. The C(11)-H(6) bond length is 0.93 Å. In the sixth C site, C(12) is bonded in a trigonal planar geometry to one C(10), one C(13), and one C(9) atom. The C(12)-C(13) bond length is 1.45 Å. In the seventh C site, C(13) is bonded in a bent 120 degrees geometry to one C(12), one O(23), and one O(30) atom. The C(13)-O(23) bond length is 1.23 Å. The C(13)-O(30) bond length is 1.24 Å. In the eighth C site, C(14) is bonded in a distorted single-bond geometry to one C(8) and one H(7) atom. The C(14)-H(7) bond length is 0.93 Å. In the ninth C site, C(15) is bonded in a 2-coordinate geometry to one C(27), one N(4), and one N(6) atom. The C(15)-C(27) bond length is 1.49 Å. The C(15)-N(4) bond length is 1.33 Å. The C(15)-N(6) bond length is 1.34 Å. In the tenth C site, C(16) is bonded in a trigonal planar geometry to one C(17), one C(22), and one C(26) atom. The C(16)-C(17) bond length is 1.41 Å. The C(16)-C(22) bond length is 1.41 Å. The C(16)-C(26) bond length is 1.48 Å. In the eleventh C site, C(17) is bonded in a distorted single-bond geometry to one C(16) and one H(8) atom. The C(17)-H(8) bond length is 0.93 Å. In the twelfth C site, C(18) is bonded in a distorted single-bond geometry to one C(30) and one H(9) atom. The C(18)-C(30) bond length is 1.36 Å. The C(18)-H(9) bond length is 0.93 Å. In the thirteenth C site, C(20) is bonded in a distorted single-bond geometry to one C(30) and one H(11) atom. The C(20)-C(30) bond length is 1.43 Å. The C(20)-H(11) bond length is 0.93 Å. In the fourteenth C site, C(21) is bonded in a trigonal planar geometry to one C(23), one C(28), and one C(32) atom. The C(21)-C(23) bond length is 1.46 Å. The C(21)-C(28) bond length is 1.42 Å. The C(21)-C(32) bond length is 1.41 Å. In the fifteenth C site, C(22) is bonded in a distorted trigonal planar geometry to one C(16), one C(25), and one H(12) atom. The C(22)-C(25) bond length is 1.41 Å. The C(22)-H(12) bond length is 0.93 Å. In the sixteenth C site, C(23) is bonded in a distorted trigonal planar geometry to one C(21), one O(29), and one O(31) atom. The C(23)-O(29) bond length is 1.26 Å. The C(23)-O(31) bond length is 1.23 Å. In the seventeenth C site, C(24) is bonded in a distorted single-bond geometry to one C(27) and one H(14) atom. The C(24)-C(27) bond length is 1.30 Å. The C(24)-H(14) bond length is 0.93 Å. In the eighteenth C site, C(25) is bonded in a distorted trigonal planar geometry to one C(22), one C(27), and one H(15) atom. The C(25)-C(27) bond length is 1.35 Å. The C(25)-H(15) bond length is 0.93 Å. In the nineteenth C site, C(26) is bonded in a bent 120 degrees geometry to one C(16), one O(14), and one O(28) atom. The C(26)-O(14) bond length is 1.29 Å. The C(26)-O(28) bond length is 1.23 Å. In the twentieth C site, C(27) is bonded in a trigonal planar geometry to one C(15), one C(24), and one C(25) atom. In the twenty-first C site, C(28) is bonded in a distorted single-bond geometry to one C(21) and one H(16) atom. The C(28)-H(16) bond length is 0.93 Å. In the twenty-second C site, C(30) is bonded in a trigonal planar geometry to one C(18), one C(20), and one C(31) atom. The C(30)-C(31) bond length is 1.41 Å. In the twenty-third C site, C(31) is bonded in a bent 120 degrees geometry to one C(30), one O(27), and one O(32) atom. The C(31)-O(27) bond length is 1.31 Å. The C(31)-O(32) bond length is 1.26 Å. In the twenty-fourth C site, C(32) is bonded in a distorted single-bond geometry to one C(21) and one H(18) atom. The C(32)-H(18) bond length is 0.92 Å. There are three inequivalent N sites. In the first N site, N(4) is bonded in a water-like geometry to one C(15) and one C(7) atom. In the second N site, N(5) is bonded in a 2-coordinate geometry to one C(7) and one H(13) atom. The N(5)-H(13) bond length is 0.86 Å. In the third N site, N(6) is bonded in a distorted single-bond geometry to one C(15) atom. There are thirteen inequivalent H sites. In the first H site, H(4) is bonded in a single-bond geometry to one C(9) atom. In the second H site, H(5) is bonded in a single-bond geometry to one C(10) atom. In the third H site, H(6) is bonded in a single-bond geometry to one C(11) atom. In the fourth H site, H(7) is bonded in a single-bond geometry to one C(14) atom. In the fifth H site, H(8) is bonded in a single-bond geometry to one C(17) atom. In the sixth H site, H(9) is bonded in a single-bond geometry to one C(18) atom. In the seventh H site, H(11) is bonded in a single-bond geometry to one C(20) atom. In the eighth H site, H(12) is bonded in a single-bond geometry to one C(22) atom. In the ninth H site, H(13) is bonded in a single-bond geometry to one N(5) atom. In the tenth H site, H(14) is bonded in a single-bond geometry to one C(24) atom. In the eleventh H site, H(15) is bonded in a single-bond geometry to one C(25) atom. In the twelfth H site, H(16) is bonded in a single-bond geometry to one C(28) atom. In the thirteenth H site, H(18) is bonded in a single-bond geometry to one C(32) atom. There are thirty-two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mo(10), one Mo(9), and one Zn(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mo(2), one Mo(8), and one Zn(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mo(1), one Mo(6), and one Zn(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mo(4), one Mo(7), and one Zn(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mo(1), one Mo(6), and one Zn(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Mo(3), one Mo(5), and one Zn(1) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Mo(2), one Mo(8), and one Zn(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Mo(4), one Mo(7), and one Zn(1) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Mo(10) and one Mo(3) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Mo(11), one Mo(12), and one Zn(3) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Mo(6) and one Mo(9) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Mo(2) and one Mo(7) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one Mo(1) and one Mo(2) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(26) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Mo(10), one Mo(9), and one Zn(4) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one Mo(11) and one Mo(4) atom. In the seventeenth O site, O(17) is bonded in a distorted single-bond geometry to one Mo(12) and one Mo(6) atom. In the eighteenth O site, O(18) is bonded in a bent 120 degrees geometry to one Mo(4) and one Mo(5) atom. In the nineteenth O site, O(19) is bonded in a distorted single-bond geometry to one Mo(3), one Mo(5), and one Zn(4) atom. In the twentieth O site, O(20) is bonded in a bent 120 degrees geometry to one Mo(3) and one Mo(8) atom. In the twenty-first O site, O(21) is bonded in a bent 120 degrees geometry to one Mo(10) and one Mo(8) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Mo(11), one Mo(12), and one Zn(4) atom. In the twenty-third O site, O(23) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(13) atom. In the twenty-fourth O site, O(24) is bonded in a bent 120 degrees geometry to one Mo(11) and one Mo(5) atom. In the twenty-fifth O site, O(25) is bonded in a bent 120 degrees geometry to one Mo(1) and one Mo(7) atom. In the twenty-sixth O site, O(26) is bonded in a bent 120 degrees geometry to one Mo(12) and one Mo(9) atom. In the twenty-seventh O site, O(27) is bonded in a bent 120 degrees geometry to one Zn(4) and one C(31) atom. In the twenty-eighth O site, O(28) is bonded in a single-bond geometry to one C(26) atom. In the twenty-ninth O site, O(29) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(23) atom. In the thirtieth O site, O(30) is bonded in a single-bond geometry to one C(13) atom. In the thirty-first O site, O(31) is bonded in a single-bond geometry to one C(23) atom. In the thirty-second O site, O(32) is bonded in a single-bond geometry to one C(31) atom. Linkers: 16 [O]C(=O)c1ccc([C]2N=C(c3ccc(C([O])=O)cc3)[N]N2)cc1. Metal clusters: 8 O=[C]O[Zn].O=[C]O[Zn]O[Mo]1O[Mo]234O[Mo]25(O[Mo]2O[Mo]6(O[Zn]O[C]=O)O[Mo]78(O[Mo]7(O1)(O3)O8)O[Mo]13(O6)O[Mo]16(O[Mo](O[Zn]O[C]=O)O[Mo]17(O[Mo]1(O2)(O5)O7)O6)O3)O4. RCSR code: dia. The MOF has largest included sphere 7.86 A, density 1.30 g/cm3, surface area 2456.68 m2/g, accessible volume 0.47 cm3/g |
IPIMEA_clean | NaLa3(S2O9)3 crystallizes in the orthorhombic Cmce space group. Na(1) is bonded in a 8-coordinate geometry to one O(13), one O(15), two equivalent O(12), two equivalent O(4), and two equivalent O(6) atoms. The Na(1)-O(13) bond length is 2.47 Å. The Na(1)-O(15) bond length is 2.48 Å. Both Na(1)-O(12) bond lengths are 2.56 Å. Both Na(1)-O(4) bond lengths are 2.64 Å. Both Na(1)-O(6) bond lengths are 2.57 Å. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to one O(1), one O(10), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. The La(1)-O(1) bond length is 2.72 Å. The La(1)-O(10) bond length is 2.47 Å. The La(1)-O(2) bond length is 2.58 Å. The La(1)-O(3) bond length is 2.56 Å. The La(1)-O(4) bond length is 2.51 Å. The La(1)-O(5) bond length is 2.61 Å. The La(1)-O(6) bond length is 2.70 Å. The La(1)-O(7) bond length is 2.45 Å. The La(1)-O(8) bond length is 2.69 Å. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(13), one O(14), one O(15), two equivalent O(11), two equivalent O(12), and two equivalent O(9) atoms. The La(2)-O(13) bond length is 2.61 Å. The La(2)-O(14) bond length is 2.43 Å. The La(2)-O(15) bond length is 2.82 Å. Both La(2)-O(11) bond lengths are 2.44 Å. Both La(2)-O(12) bond lengths are 2.53 Å. Both La(2)-O(9) bond lengths are 2.48 Å. There are five inequivalent S sites. In the first S site, S(1) is bonded in a tetrahedral geometry to one O(3), one O(5), one O(6), and one O(8) atom. The S(1)-O(3) bond length is 1.47 Å. The S(1)-O(5) bond length is 1.47 Å. The S(1)-O(6) bond length is 1.47 Å. The S(1)-O(8) bond length is 1.46 Å. In the second S site, S(2) is bonded in a tetrahedral geometry to one O(13), one O(14), and two equivalent O(4) atoms. The S(2)-O(13) bond length is 1.46 Å. The S(2)-O(14) bond length is 1.44 Å. Both S(2)-O(4) bond lengths are 1.46 Å. In the third S site, S(3) is bonded in a tetrahedral geometry to two equivalent O(7) and two equivalent O(9) atoms. Both S(3)-O(7) bond lengths are 1.48 Å. Both S(3)-O(9) bond lengths are 1.46 Å. In the fourth S site, S(4) is bonded in a tetrahedral geometry to two equivalent O(1) and two equivalent O(2) atoms. Both S(4)-O(1) bond lengths are 1.49 Å. Both S(4)-O(2) bond lengths are 1.47 Å. In the fifth S site, S(5) is bonded in a tetrahedral geometry to two equivalent O(10) and two equivalent O(11) atoms. Both S(5)-O(10) bond lengths are 1.46 Å. Both S(5)-O(11) bond lengths are 1.45 Å. There are fifteen inequivalent O sites. In the first O site, O(13) is bonded in a distorted single-bond geometry to one Na(1), one La(2), and one S(2) atom. In the second O site, O(14) is bonded in a distorted linear geometry to one La(2) and one S(2) atom. In the third O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Na(1) and one La(2) atom. In the fourth O site, O(1) is bonded in a distorted single-bond geometry to one La(1) and one S(4) atom. In the fifth O site, O(2) is bonded in a distorted water-like geometry to one La(1) and one S(4) atom. In the sixth O site, O(3) is bonded in a distorted water-like geometry to one La(1) and one S(1) atom. In the seventh O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one La(1), and one S(2) atom. In the eighth O site, O(5) is bonded in a distorted single-bond geometry to one La(1) and one S(1) atom. In the ninth O site, O(6) is bonded in a distorted single-bond geometry to one Na(1), one La(1), and one S(1) atom. In the tenth O site, O(7) is bonded in a distorted bent 150 degrees geometry to one La(1) and one S(3) atom. In the eleventh O site, O(8) is bonded in a distorted single-bond geometry to one La(1) and one S(1) atom. In the twelfth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one La(2) and one S(3) atom. In the thirteenth O site, O(10) is bonded in a bent 150 degrees geometry to one La(1) and one S(5) atom. In the fourteenth O site, O(11) is bonded in a distorted linear geometry to one La(2) and one S(5) atom. In the fifteenth O site, O(12) is bonded in a water-like geometry to one Na(1) and one La(2) atom. Linkers: 48 [O]S([O])(=O)=O. Metal clusters: 8 [Na] ,24 [La]. The MOF has largest included sphere 5.12 A, density 2.72 g/cm3, surface area 1851.41 m2/g, accessible volume 0.10 cm3/g |
OGIYAF_clean | CoH3(CO2)3 crystallizes in the orthorhombic Imma space group. Co(1) is bonded in an octahedral geometry to two equivalent O(2) and four equivalent O(1) atoms. Both Co(1)-O(2) bond lengths are 2.14 Å. All Co(1)-O(1) bond lengths are 2.08 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one H(1) and two equivalent O(2) atoms. The C(1)-H(1) bond length is 0.93 Å. Both C(1)-O(2) bond lengths are 1.24 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one H(2) and two equivalent O(1) atoms. The C(2)-H(2) bond length is 0.93 Å. Both C(2)-O(1) bond lengths are 1.19 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. There are two inequivalent O sites. In the first O site, O(2) is bonded in a bent 120 degrees geometry to one Co(1) and one C(1) atom. In the second O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(2) atom. Linkers: 6 [O]C=O. Metal clusters: 2 [Co]. RCSR code: pcu. The MOF has largest included sphere 4.13 A, density 1.53 g/cm3, surface area 3459.71 m2/g, accessible volume 0.33 cm3/g |
BEFNOR_clean | Al4P4O17 crystallizes in the orthorhombic Pbcm space group. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form AlO4 tetrahedra that share a cornercorner with one P(3)O4 tetrahedra and corners with two equivalent P(1)O4 tetrahedra. The Al(1)-O(1) bond length is 1.92 Å. The Al(1)-O(2) bond length is 1.91 Å. The Al(1)-O(4) bond length is 1.90 Å. The Al(1)-O(5) bond length is 1.89 Å. In the second Al site, Al(2) is bonded to one O(10), one O(9), and two equivalent O(3) atoms to form AlO4 tetrahedra that share a cornercorner with one P(3)O4 tetrahedra and corners with two equivalent P(1)O4 tetrahedra. The Al(2)-O(10) bond length is 1.90 Å. The Al(2)-O(9) bond length is 1.85 Å. Both Al(2)-O(3) bond lengths are 1.95 Å. In the third Al site, Al(3) is bonded in a 5-coordinate geometry to one O(8), two equivalent O(6), and two equivalent O(7) atoms. The Al(3)-O(8) bond length is 1.83 Å. Both Al(3)-O(6) bond lengths are 1.77 Å. Both Al(3)-O(7) bond lengths are 1.79 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Al(2)O4 tetrahedra and corners with two equivalent Al(1)O4 tetrahedra. The P(1)-O(1) bond length is 1.51 Å. The P(1)-O(3) bond length is 1.47 Å. The P(1)-O(4) bond length is 1.47 Å. The P(1)-O(6) bond length is 1.49 Å. In the second P site, P(2) is bonded in a 5-coordinate geometry to one O(10), two equivalent O(5), and two equivalent O(7) atoms. The P(2)-O(10) bond length is 1.51 Å. Both P(2)-O(5) bond lengths are 1.40 Å. Both P(2)-O(7) bond lengths are 1.50 Å. In the third P site, P(3) is bonded to one O(8), one O(9), and two equivalent O(2) atoms to form PO4 tetrahedra that share a cornercorner with one Al(2)O4 tetrahedra and corners with two equivalent Al(1)O4 tetrahedra. The P(3)-O(8) bond length is 1.52 Å. The P(3)-O(9) bond length is 1.51 Å. Both P(3)-O(2) bond lengths are 1.50 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Al(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Al(1) and one P(3) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Al(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Al(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Al(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Al(3) and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Al(3), one P(2), and one O(7) atom. The O(7)-O(7) bond length is 1.00 Å. In the eighth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Al(2) and one P(3) atom. In the ninth O site, O(10) is bonded in a bent 150 degrees geometry to one Al(2) and one P(2) atom. In the tenth O site, O(8) is bonded in a bent 120 degrees geometry to one Al(3) and one P(3) atom. Linkers: 4 [O].[O]OP(=O)=O. Metal clusters: 16 [Al]. The MOF has largest included sphere 4.97 A, density 1.70 g/cm3, surface area 2671.16 m2/g, accessible volume 0.26 cm3/g |
YOZBOF_SL | (ZnC6N5H3O2)2C4H5C5H6CH crystallizes in the triclinic P1 space group. The structure consists of twelve 02329_fluka molecules, twelve 2-methyl-2-butene molecules, and twelve isobutylene molecules inside a ZnC6N5H3O2 framework. In the ZnC6N5H3O2 framework, there are seventeen inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a tetrahedral geometry to one N(1,5,9,13,17,21,25,29,33,37,41,45,49,53,57,61,65,69,73,77,81,85,89,93); one N(2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90,94); one N(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91,95); and one N(4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68,72,76,80,84,88,92,96) atom. The Zn(1)-N(1,5,9,13,17,21,25,29,33,37,41,45,49,53,57,61,65,69,73,77,81,85,89,93) bond length is 1.96 Å. The Zn(1)-N(2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90,94) bond length is 1.95 Å. The Zn(1)-N(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91,95) bond length is 1.96 Å. The Zn(1)-N(4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68,72,76,80,84,88,92,96) bond length is 1.99 Å. In the second Zn site, Zn(2,11) is bonded in a tetrahedral geometry to one N(1,5,9,13,17,21,25,29,33,37,41,45,49,53,57,61,65,69,73,77,81,85,89,93); one N(2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90,94); one N(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91,95); and one N(4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68,72,76,80,84,88,92,96) atom. The Zn(2,11)-N(1,5,9,13,17,21,25,29,33,37,41,45,49,53,57,61,65,69,73,77,81,85,89,93) bond length is 1.96 Å. The Zn(2,11)-N(2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90,94) bond length is 1.95 Å. The Zn(2,11)-N(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91,95) bond length is 1.96 Å. The Zn(2,11)-N(4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68,72,76,80,84,88,92,96) bond length is 1.99 Å. In the third Zn site, Zn(3) is bonded in a tetrahedral geometry to one N(1,5,9,13,17,21,25,29,33,37,41,45,49,53,57,61,65,69,73,77,81,85,89,93); one N(2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90,94); one N(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91,95); and one N(4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68,72,76,80,84,88,92,96) atom. The Zn(3)-N(1,5,9,13,17,21,25,29,33,37,41,45,49,53,57,61,65,69,73,77,81,85,89,93) bond length is 1.96 Å. The Zn(3)-N(2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90,94) bond length is 1.95 Å. The Zn(3)-N(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91,95) bond length is 1.96 Å. The Zn(3)-N(4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68,72,76,80,84,88,92,96) bond length is 1.99 Å. In the fourth Zn site, Zn(4) is bonded in a tetrahedral geometry to one N(1,5,9,13,17,21,25,29,33,37,41,45,49,53,57,61,65,69,73,77,81,85,89,93); one N(2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90,94); one N(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91,95); and one N(4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68,72,76,80,84,88,92,96) atom. The Zn(4)-N(1,5,9,13,17,21,25,29,33,37,41,45,49,53,57,61,65,69,73,77,81,85,89,93) bond length is 1.96 Å. The Zn(4)-N(2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90,94) bond length is 1.95 Å. The Zn(4)-N(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91,95) bond length is 1.96 Å. The Zn(4)-N(4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68,72,76,80,84,88,92,96) bond length is 1.99 Å. In the fifth Zn site, Zn(5) is bonded in a tetrahedral geometry to one N(1,5,9,13,17,21,25,29,33,37,41,45,49,53,57,61,65,69,73,77,81,85,89,93); one N(2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90,94); one N(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91,95); and one N(4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68,72,76,80,84,88,92,96) atom. The Zn(5)-N(1,5,9,13,17,21,25,29,33,37,41,45,49,53,57,61,65,69,73,77,81,85,89,93) bond length is 1.96 Å. The Zn(5)-N(2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90,94) bond length is 1.95 Å. The Zn(5)-N(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91,95) bond length is 1.96 Å. The Zn(5)-N(4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68,72,76,80,84,88,92,96) bond length is 1.99 Å. In the sixth Zn site, Zn(6,7,24) is bonded in a tetrahedral geometry to one N(1,5,9,13,17,21,25,29,33,37,41,45,49,53,57,61,65,69,73,77,81,85,89,93); one N(2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90,94); one N(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91,95); and one N(4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68,72,76,80,84,88,92,96) atom. The Zn(6,7,24)-N(1,5,9,13,17,21,25,29,33,37,41,45,49,53,57,61,65,69,73,77,81,85,89,93) bond length is 1.96 Å. The Zn(6,7,24)-N(2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90,94) bond length is 1.95 Å. The Zn(6,7,24)-N(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91,95) bond length is 1.96 Å. The Zn(6,7,24)-N(4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68,72,76,80,84,88,92,96) bond length is 1.99 Å. In the seventh Zn site, Zn(8) is bonded in a tetrahedral geometry to one N(1,5,9,13,17,21,25,29,33,37,41,45,49,53,57,61,65,69,73,77,81,85,89,93); one N(2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90,94); one N(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91,95); and one N(4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68,72,76,80,84,88,92,96) atom. The Zn(8)-N(1,5,9,13,17,21,25,29,33,37,41,45,49,53,57,61,65,69,73,77,81,85,89,93) bond length is 1.96 Å. The Zn(8)-N(2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90,94) bond length is 1.95 Å. The Zn(8)-N(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91,95) bond length is 1.96 Å. The Zn(8)-N(4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68,72,76,80,84,88,92,96) bond length is 1.99 Å. In the eighth Zn site, Zn(9,13,15,22) is bonded in a tetrahedral geometry to one N(1,5,9,13,17,21,25,29,33,37,41,45,49,53,57,61,65,69,73,77,81,85,89,93); one N(2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90,94); one N(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91,95); and one N(4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68,72,76,80,84,88,92,96) atom. The Zn(9,13,15,22)-N(1,5,9,13,17,21,25,29,33,37,41,45,49,53,57,61,65,69,73,77,81,85,89,93) bond length is 1.96 Å. The Zn(9,13,15,22)-N(2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90,94) bond length is 1.95 Å. The Zn(9,13,15,22)-N(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91,95) bond length is 1.96 Å. The Zn(9,13,15,22)-N(4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68,72,76,80,84,88,92,96) bond length is 1.99 Å. In the ninth Zn site, Zn(10) is bonded in a tetrahedral geometry to one N(1,5,9,13,17,21,25,29,33,37,41,45,49,53,57,61,65,69,73,77,81,85,89,93); one N(2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90,94); one N(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91,95); and one N(4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68,72,76,80,84,88,92,96) atom. The Zn(10)-N(1,5,9,13,17,21,25,29,33,37,41,45,49,53,57,61,65,69,73,77,81,85,89,93) bond length is 1.96 Å. The Zn(10)-N(2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90,94) bond length is 1.95 Å. The Zn(10)-N(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91,95) bond length is 1.96 Å. The Zn(10)-N(4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68,72,76,80,84,88,92,96) bond length is 1.99 Å. In the tenth Zn site, Zn(12) is bonded in a tetrahedral geometry to one N(1,5,9,13,17,21,25,29,33,37,41,45,49,53,57,61,65,69,73,77,81,85,89,93); one N(2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90,94); one N(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91,95); and one N(4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68,72,76,80,84,88,92,96) atom. The Zn(12)-N(1,5,9,13,17,21,25,29,33,37,41,45,49,53,57,61,65,69,73,77,81,85,89,93) bond length is 1.96 Å. The Zn(12)-N(2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90,94) bond length is 1.95 Å. The Zn(12)-N(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91,95) bond length is 1.96 Å. The Zn(12)-N(4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68,72,76,80,84,88,92,96) bond length is 1.99 Å. In the eleventh Zn site, Zn(14) is bonded in a tetrahedral geometry to one N(1,5,9,13,17,21,25,29,33,37,41,45,49,53,57,61,65,69,73,77,81,85,89,93); one N(2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90,94); one N(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91,95); and one N(4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68,72,76,80,84,88,92,96) atom. The Zn(14)-N(1,5,9,13,17,21,25,29,33,37,41,45,49,53,57,61,65,69,73,77,81,85,89,93) bond length is 1.96 Å. The Zn(14)-N(2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90,94) bond length is 1.95 Å. The Zn(14)-N(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91,95) bond length is 1.96 Å. The Zn(14)-N(4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68,72,76,80,84,88,92,96) bond length is 1.99 Å. In the twelfth Zn site, Zn(16,18) is bonded in a tetrahedral geometry to one N(1,5,9,13,17,21,25,29,33,37,41,45,49,53,57,61,65,69,73,77,81,85,89,93); one N(2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90,94); one N(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91,95); and one N(4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68,72,76,80,84,88,92,96) atom. The Zn(16,18)-N(1,5,9,13,17,21,25,29,33,37,41,45,49,53,57,61,65,69,73,77,81,85,89,93) bond length is 1.96 Å. The Zn(16,18)-N(2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90,94) bond length is 1.95 Å. The Zn(16,18)-N(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91,95) bond length is 1.96 Å. The Zn(16,18)-N(4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68,72,76,80,84,88,92,96) bond length is 1.99 Å. In the thirteenth Zn site, Zn(17) is bonded in a tetrahedral geometry to one N(1,5,9,13,17,21,25,29,33,37,41,45,49,53,57,61,65,69,73,77,81,85,89,93); one N(2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90,94); one N(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91,95); and one N(4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68,72,76,80,84,88,92,96) atom. The Zn(17)-N(1,5,9,13,17,21,25,29,33,37,41,45,49,53,57,61,65,69,73,77,81,85,89,93) bond length is 1.96 Å. The Zn(17)-N(2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90,94) bond length is 1.95 Å. The Zn(17)-N(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91,95) bond length is 1.96 Å. The Zn(17)-N(4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68,72,76,80,84,88,92,96) bond length is 1.99 Å. In the fourteenth Zn site, Zn(19) is bonded in a tetrahedral geometry to one N(1,5,9,13,17,21,25,29,33,37,41,45,49,53,57,61,65,69,73,77,81,85,89,93); one N(2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90,94); one N(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91,95); and one N(4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68,72,76,80,84,88,92,96) atom. The Zn(19)-N(1,5,9,13,17,21,25,29,33,37,41,45,49,53,57,61,65,69,73,77,81,85,89,93) bond length is 1.96 Å. The Zn(19)-N(2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90,94) bond length is 1.95 Å. The Zn(19)-N(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91,95) bond length is 1.96 Å. The Zn(19)-N(4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68,72,76,80,84,88,92,96) bond length is 1.99 Å. In the fifteenth Zn site, Zn(20) is bonded in a tetrahedral geometry to one N(1,5,9,13,17,21,25,29,33,37,41,45,49,53,57,61,65,69,73,77,81,85,89,93); one N(2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90,94); one N(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91,95); and one N(4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68,72,76,80,84,88,92,96) atom. The Zn(20)-N(1,5,9,13,17,21,25,29,33,37,41,45,49,53,57,61,65,69,73,77,81,85,89,93) bond length is 1.96 Å. The Zn(20)-N(2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90,94) bond length is 1.95 Å. The Zn(20)-N(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91,95) bond length is 1.96 Å. The Zn(20)-N(4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68,72,76,80,84,88,92,96) bond length is 1.99 Å. In the sixteenth Zn site, Zn(21) is bonded in a tetrahedral geometry to one N(1,5,9,13,17,21,25,29,33,37,41,45,49,53,57,61,65,69,73,77,81,85,89,93); one N(2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90,94); one N(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91,95); and one N(4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68,72,76,80,84,88,92,96) atom. The Zn(21)-N(1,5,9,13,17,21,25,29,33,37,41,45,49,53,57,61,65,69,73,77,81,85,89,93) bond length is 1.96 Å. The Zn(21)-N(2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90,94) bond length is 1.95 Å. The Zn(21)-N(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91,95) bond length is 1.96 Å. The Zn(21)-N(4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68,72,76,80,84,88,92,96) bond length is 1.99 Å. In the seventeenth Zn site, Zn(23) is bonded in a tetrahedral geometry to one N(1,5,9,13,17,21,25,29,33,37,41,45,49,53,57,61,65,69,73,77,81,85,89,93); one N(2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90,94); one N(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91,95); and one N(4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68,72,76,80,84,88,92,96) atom. The Zn(23)-N(1,5,9,13,17,21,25,29,33,37,41,45,49,53,57,61,65,69,73,77,81,85,89,93) bond length is 1.96 Å. The Zn(23)-N(2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90,94) bond length is 1.95 Å. The Zn(23)-N(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91,95) bond length is 1.96 Å. The Zn(23)-N(4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68,72,76,80,84,88,92,96) bond length is 1.99 Å. There are twenty-five inequivalent C sites. In the first C site, C(20,59,68,77,94,103,112,216) is bonded in a distorted bent 120 degrees geometry to one N(4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68,72,76,80,84,88,92,96) and one H(7,14,18,25,32,39,46,53,60,64,71,78,82,86,90,94,98,105,112,116,120,124,128,132) atom. The C(20,59,68,77,94,103,112,216)-N(4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68,72,76,80,84,88,92,96) bond length is 1.39 Å. The C(20,59,68,77,94,103,112,216)-H(7,14,18,25,32,39,46,53,60,64,71,78,82,86,90,94,98,105,112,116,120,124,128,132) bond length is 0.95 Å. In the second C site, C(28,93,156,191) is bonded in a distorted bent 120 degrees geometry to one N(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91,95) and one H(6,13,17,24,31,38,45,52,59,63,70,77,81,85,89,93,97,104,111,115,119,123,127,131) atom. The C(28,93,156,191)-N(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91,95) bond length is 1.36 Å. The C(28,93,156,191)-H(6,13,17,24,31,38,45,52,59,63,70,77,81,85,89,93,97,104,111,115,119,123,127,131) bond length is 0.95 Å. In the third C site, C(34,54,63,81,117,135,196,212) is bonded in a distorted single-bond geometry to one N(2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90,94) atom. The C(34,54,63,81,117,135,196,212)-N(2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90,94) bond length is 1.38 Å. In the fourth C site, C(39,148,167) is bonded in a distorted bent 120 degrees geometry to one N(4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68,72,76,80,84,88,92,96) and one H(7,14,18,25,32,39,46,53,60,64,71,78,82,86,90,94,98,105,112,116,120,124,128,132) atom. The C(39,148,167)-N(4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68,72,76,80,84,88,92,96) bond length is 1.39 Å. The C(39,148,167)-H(7,14,18,25,32,39,46,53,60,64,71,78,82,86,90,94,98,105,112,116,120,124,128,132) bond length is 0.95 Å. In the fifth C site, C(44,72,126,204) is bonded in a distorted single-bond geometry to one N(2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90,94) atom. The C(44,72,126,204)-N(2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90,94) bond length is 1.38 Å. In the sixth C site, C(86,121,139,157,176,184,192,200,208) is bonded in a distorted bent 120 degrees geometry to one N(4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68,72,76,80,84,88,92,96) and one H(7,14,18,25,32,39,46,53,60,64,71,78,82,86,90,94,98,105,112,116,120,124,128,132) atom. The C(86,121,139,157,176,184,192,200,208)-N(4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68,72,76,80,84,88,92,96) bond length is 1.39 Å. The C(86,121,139,157,176,184,192,200,208)-H(7,14,18,25,32,39,46,53,60,64,71,78,82,86,90,94,98,105,112,116,120,124,128,132) bond length is 0.95 Å. In the seventh C site, C(217,218,219,220,221,222,223,224,225,226,227,228) is bonded in a trigonal planar geometry to two equivalent N(1,5,9,13,17,21,25,29,33,37,41,45,49,53,57,61,65,69,73,77,81,85,89,93) and one H(133,134,135,136,137,138,139,140,141,142,143,144) atom. Both C(217,218,219,220,221,222,223,224,225,226,227,228)-N(1,5,9,13,17,21,25,29,33,37,41,45,49,53,57,61,65,69,73,77,81,85,89,93) bond lengths are 1.40 Å. The C(217,218,219,220,221,222,223,224,225,226,227,228)-H(133,134,135,136,137,138,139,140,141,142,143,144) bond length is 0.95 Å. In the eighth C site, C(229,231,238,240) is bonded in a trigonal planar geometry to two equivalent N(2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90,94) and one H(145,146,147,148,149,150,151,152,153,154,155,156) atom. Both C(229,231,238,240)-N(2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90,94) bond lengths are 1.38 Å. The C(229,231,238,240)-H(145,146,147,148,149,150,151,152,153,154,155,156) bond length is 0.95 Å. In the ninth C site, C(230,239) is bonded in a trigonal planar geometry to two equivalent N(2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90,94) and one H(145,146,147,148,149,150,151,152,153,154,155,156) atom. Both C(230,239)-N(2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90,94) bond lengths are 1.38 Å. The C(230,239)-H(145,146,147,148,149,150,151,152,153,154,155,156) bond length is 0.95 Å. In the tenth C site, C(232,234,235,237) is bonded in a trigonal planar geometry to two equivalent N(2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90,94) and one H(145,146,147,148,149,150,151,152,153,154,155,156) atom. Both C(232,234,235,237)-N(2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90,94) bond lengths are 1.38 Å. The C(232,234,235,237)-H(145,146,147,148,149,150,151,152,153,154,155,156) bond length is 0.95 Å. In the eleventh C site, C(233,236) is bonded in a trigonal planar geometry to two equivalent N(2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90,94) and one H(145,146,147,148,149,150,151,152,153,154,155,156) atom. Both C(233,236)-N(2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90,94) bond lengths are 1.38 Å. The C(233,236)-H(145,146,147,148,149,150,151,152,153,154,155,156) bond length is 0.95 Å. In the twelfth C site, C(241,242,244,246,247,248,251,252) is bonded in a trigonal planar geometry to one N(97,98,99,100,101,102,103,104,105,106,107,108) and two equivalent N(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91,95) atoms. The C(241,242,244,246,247,248,251,252)-N(97,98,99,100,101,102,103,104,105,106,107,108) bond length is 1.40 Å. Both C(241,242,244,246,247,248,251,252)-N(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91,95) bond lengths are 1.30 Å. In the thirteenth C site, C(243,250) is bonded in a trigonal planar geometry to one N(97,98,99,100,101,102,103,104,105,106,107,108) and two equivalent N(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91,95) atoms. The C(243,250)-N(97,98,99,100,101,102,103,104,105,106,107,108) bond length is 1.40 Å. Both C(243,250)-N(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91,95) bond lengths are 1.30 Å. In the fourteenth C site, C(245,249) is bonded in a trigonal planar geometry to one N(97,98,99,100,101,102,103,104,105,106,107,108) and two equivalent N(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91,95) atoms. The C(245,249)-N(97,98,99,100,101,102,103,104,105,106,107,108) bond length is 1.40 Å. Both C(245,249)-N(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91,95) bond lengths are 1.30 Å. In the fifteenth C site, C(253,255) is bonded in a trigonal planar geometry to one N(109,110,111,112,113,114,115,116,117,118,119,120) and two equivalent N(4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68,72,76,80,84,88,92,96) atoms. The C(253,255)-N(109,110,111,112,113,114,115,116,117,118,119,120) bond length is 1.45 Å. Both C(253,255)-N(4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68,72,76,80,84,88,92,96) bond lengths are 1.31 Å. In the sixteenth C site, C(254,261) is bonded in a trigonal planar geometry to one N(109,110,111,112,113,114,115,116,117,118,119,120) and two equivalent N(4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68,72,76,80,84,88,92,96) atoms. The C(254,261)-N(109,110,111,112,113,114,115,116,117,118,119,120) bond length is 1.45 Å. Both C(254,261)-N(4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68,72,76,80,84,88,92,96) bond lengths are 1.31 Å. In the seventeenth C site, C(256) is bonded in a trigonal planar geometry to one N(109,110,111,112,113,114,115,116,117,118,119,120) and two equivalent N(4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68,72,76,80,84,88,92,96) atoms. The C(256)-N(109,110,111,112,113,114,115,116,117,118,119,120) bond length is 1.45 Å. Both C(256)-N(4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68,72,76,80,84,88,92,96) bond lengths are 1.31 Å. In the eighteenth C site, C(1,11,21,30,40,50,60,69,78,87,95,104,113,122,131,140,149,158,168,177,185,193,201,209) is bonded in a distorted single-bond geometry to one N(1,5,9,13,17,21,25,29,33,37,41,45,49,53,57,61,65,69,73,77,81,85,89,93) atom. The C(1,11,21,30,40,50,60,69,78,87,95,104,113,122,131,140,149,158,168,177,185,193,201,209)-N(1,5,9,13,17,21,25,29,33,37,41,45,49,53,57,61,65,69,73,77,81,85,89,93) bond length is 1.36 Å. In the nineteenth C site, C(130) is bonded in a distorted bent 120 degrees geometry to one N(4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68,72,76,80,84,88,92,96) and one H(7,14,18,25,32,39,46,53,60,64,71,78,82,86,90,94,98,105,112,116,120,124,128,132) atom. The C(130)-N(4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68,72,76,80,84,88,92,96) bond length is 1.39 Å. The C(130)-H(7,14,18,25,32,39,46,53,60,64,71,78,82,86,90,94,98,105,112,116,120,124,128,132) bond length is 0.95 Å. In the twentieth C site, C(257) is bonded in a trigonal planar geometry to one N(109,110,111,112,113,114,115,116,117,118,119,120) and two equivalent N(4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68,72,76,80,84,88,92,96) atoms. The C(257)-N(109,110,111,112,113,114,115,116,117,118,119,120) bond length is 1.45 Å. Both C(257)-N(4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68,72,76,80,84,88,92,96) bond lengths are 1.31 Å. In the twenty-first C site, C(258,259,260,262,263,264) is bonded in a trigonal planar geometry to one N(109,110,111,112,113,114,115,116,117,118,119,120) and two equivalent N(4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68,72,76,80,84,88,92,96) atoms. The C(258,259,260,262,263,264)-N(109,110,111,112,113,114,115,116,117,118,119,120) bond length is 1.45 Å. Both C(258,259,260,262,263,264)-N(4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68,72,76,80,84,88,92,96) bond lengths are 1.31 Å. In the twenty-second C site, C(5,25,90,107,144,162,171,188) is bonded in a distorted single-bond geometry to one N(2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90,94) atom. The C(5,25,90,107,144,162,171,188)-N(2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90,94) bond length is 1.38 Å. In the twenty-third C site, C(9,19,38,48,58,67,76,85,102,111,120,129,138,147,166,175,183,199,207,215) is bonded in a distorted bent 120 degrees geometry to one N(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91,95) and one H(6,13,17,24,31,38,45,52,59,63,70,77,81,85,89,93,97,104,111,115,119,123,127,131) atom. The C(9,19,38,48,58,67,76,85,102,111,120,129,138,147,166,175,183,199,207,215)-N(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91,95) bond length is 1.36 Å. The C(9,19,38,48,58,67,76,85,102,111,120,129,138,147,166,175,183,199,207,215)-H(6,13,17,24,31,38,45,52,59,63,70,77,81,85,89,93,97,104,111,115,119,123,127,131) bond length is 0.95 Å. In the twenty-fourth C site, C(10,29,49) is bonded in a distorted bent 120 degrees geometry to one N(4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68,72,76,80,84,88,92,96) and one H(7,14,18,25,32,39,46,53,60,64,71,78,82,86,90,94,98,105,112,116,120,124,128,132) atom. The C(10,29,49)-N(4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68,72,76,80,84,88,92,96) bond length is 1.39 Å. The C(10,29,49)-H(7,14,18,25,32,39,46,53,60,64,71,78,82,86,90,94,98,105,112,116,120,124,128,132) bond length is 0.95 Å. In the twenty-fifth C site, C(15,98,153,180) is bonded in a distorted single-bond geometry to one N(2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90,94) atom. The C(15,98,153,180)-N(2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90,94) bond length is 1.38 Å. There are six inequivalent N sites. In the first N site, N(97,98,99,100,101,102,103,104,105,106,107,108) is bonded in a trigonal planar geometry to one C(241,242,244,246,247,248,251,252) and two equivalent O(1,3,5,7,11,13,15,19,21,23,25,27,31,33,35,37,39,41,45,47) atoms. Both N(97,98,99,100,101,102,103,104,105,106,107,108)-O(1,3,5,7,11,13,15,19,21,23,25,27,31,33,35,37,39,41,45,47) bond lengths are 1.26 Å. In the second N site, N(109,110,111,112,113,114,115,116,117,118,119,120) is bonded in a trigonal planar geometry to one C(253,255) and two equivalent O(2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48) atoms. Both N(109,110,111,112,113,114,115,116,117,118,119,120)-O(2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48) bond lengths are 1.24 Å. In the third N site, N(1,5,9,13,17,21,25,29,33,37,41,45,49,53,57,61,65,69,73,77,81,85,89,93) is bonded in a trigonal planar geometry to one Zn(1); one C(1,11,21,30,40,50,60,69,78,87,95,104,113,122,131,140,149,158,168,177,185,193,201,209); and one C(217,218,219,220,221,222,223,224,225,226,227,228) atom. In the fourth N site, N(2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78,82,86,90,94) is bonded in a trigonal planar geometry to one Zn(1); one C(229,231,238,240); and one C(5,25,90,107,144,162,171,188) atom. In the fifth N site, N(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91,95) is bonded in a distorted trigonal planar geometry to one Zn(1); one C(241,242,244,246,247,248,251,252); and one C(9,19,38,48,58,67,76,85,102,111,120,129,138,147,166,175,183,199,207,215) atom. In the sixth N site, N(4,8,12,16,20,24,28,32,36,40,44,48,52,56,60,64,68,72,76,80,84,88,92,96) is bonded in a trigonal planar geometry to one Zn(1); one C(10,29,49); and one C(253,255) atom. There are four inequivalent H sites. In the first H site, H(133,134,135,136,137,138,139,140,141,142,143,144) is bonded in a single-bond geometry to one C(217,218,219,220,221,222,223,224,225,226,227,228) atom. In the second H site, H(6,13,17,24,31,38,45,52,59,63,70,77,81,85,89,93,97,104,111,115,119,123,127,131) is bonded in a single-bond geometry to one C(9,19,38,48,58,67,76,85,102,111,120,129,138,147,166,175,183,199,207,215) atom. In the third H site, H(7,14,18,25,32,39,46,53,60,64,71,78,82,86,90,94,98,105,112,116,120,124,128,132) is bonded in a single-bond geometry to one C(10,29,49) atom. In the fourth H site, H(145,146,147,148,149,150,151,152,153,154,155,156) is bonded in a single-bond geometry to one C(229,231,238,240) atom. There are three inequivalent O sites. In the first O site, O(9,17,29,43) is bonded in a single-bond geometry to one N(97,98,99,100,101,102,103,104,105,106,107,108) atom. The O(9,17,29,43)-N(97,98,99,100,101,102,103,104,105,106,107,108) bond length is 1.26 Å. In the second O site, O(1,3,5,7,11,13,15,19,21,23,25,27,31,33,35,37,39,41,45,47) is bonded in a single-bond geometry to one N(97,98,99,100,101,102,103,104,105,106,107,108) atom. In the third O site, O(2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48) is bonded in a single-bond geometry to one N(109,110,111,112,113,114,115,116,117,118,119,120) atom. Linkers: 14 Cc1ccc2c(c1)N=C[N]2 ,10 Cc1ccc2c(c1)[N]C=N2 ,14 O=[N+]([O-])C1=NC=C[N]1 ,10 O=[N+]([O-])C1=N[CH]C=N1. Metal clusters: 24 [Zn]. The MOF has largest included sphere 7.83 A, density 1.08 g/cm3, surface area 4571.52 m2/g, accessible volume 0.57 cm3/g |
QOJTUE_clean | CuC9N2H6ICH crystallizes in the monoclinic C2/c space group. The structure consists of eight 02329_fluka molecules inside a CuC9N2H6I framework. In the CuC9N2H6I framework, Cu(1) is bonded in a 2-coordinate geometry to one N(1), one N(2), and two equivalent I(1) atoms. The Cu(1)-N(1) bond length is 2.05 Å. The Cu(1)-N(2) bond length is 2.04 Å. There is one shorter (2.64 Å) and one longer (2.69 Å) Cu(1)-I(1) bond length. There are nine inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one N(1), and one H(1) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-N(1) bond length is 1.33 Å. The C(1)-H(1) bond length is 0.95 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-C(7) bond length is 1.50 Å. In the third C site, C(3) is bonded in a single-bond geometry to one C(2), one C(4), and one H(2) atom. The C(3)-C(4) bond length is 1.38 Å. The C(3)-H(2) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(4), and one C(5) atom. The C(4)-C(4) bond length is 1.51 Å. The C(4)-C(5) bond length is 1.38 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(4), one N(1), and one H(3) atom. The C(5)-N(1) bond length is 1.33 Å. The C(5)-H(3) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(7), one N(2), and one H(4) atom. The C(6)-C(7) bond length is 1.39 Å. The C(6)-N(2) bond length is 1.36 Å. The C(6)-H(4) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(8) atom. The C(7)-C(8) bond length is 1.37 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(7) and one H(5) atom. The C(8)-H(5) bond length is 0.95 Å. In the ninth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(7) atom. The C(10)-N(2) bond length is 1.32 Å. The C(10)-H(7) bond length is 0.95 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cu(1), one C(1), and one C(5) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(1), one C(10), and one C(6) atom. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(8) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(10) atom. I(1) is bonded in a 2-coordinate geometry to two equivalent Cu(1) atoms. Linkers: 5 c1cncc(-c2cncc(-c3cncc(-c4cccnc4)c3)c2)c1. Metal clusters: 4 I[Cu][Cu]I. The MOF has largest included sphere 4.99 A, density 1.39 g/cm3, surface area 3351.40 m2/g, accessible volume 0.40 cm3/g |
JAVWUY_clean | AgH12(C2S)3(CH2)3 is Indium-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of twelve 02329_fluka molecules and four AgH12(C2S)3 clusters. In each AgH12(C2S)3 cluster, Ag(1) is bonded in a distorted trigonal non-coplanar geometry to one S(1), one S(2), and one S(3) atom. The Ag(1)-S(1) bond length is 2.46 Å. The Ag(1)-S(2) bond length is 2.48 Å. The Ag(1)-S(3) bond length is 2.62 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a distorted water-like geometry to one H(1), one H(2), and one S(1) atom. The C(1)-H(1) bond length is 1.03 Å. The C(1)-H(2) bond length is 1.06 Å. The C(1)-S(1) bond length is 1.83 Å. In the second C site, C(3) is bonded in a distorted bent 120 degrees geometry to one H(5), one H(6), and one S(2) atom. The C(3)-H(5) bond length is 1.13 Å. The C(3)-H(6) bond length is 1.07 Å. The C(3)-S(2) bond length is 1.83 Å. In the third C site, C(4) is bonded in a bent 120 degrees geometry to one H(7), one H(8), and one S(2) atom. The C(4)-H(7) bond length is 1.03 Å. The C(4)-H(8) bond length is 0.96 Å. The C(4)-S(2) bond length is 1.82 Å. In the fourth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one H(11), one H(12), and one S(3) atom. The C(6)-H(11) bond length is 1.05 Å. The C(6)-H(12) bond length is 0.81 Å. The C(6)-S(3) bond length is 1.82 Å. In the fifth C site, C(7) is bonded in a distorted L-shaped geometry to one H(13), one H(14), and one S(3) atom. The C(7)-H(13) bond length is 1.18 Å. The C(7)-H(14) bond length is 1.06 Å. The C(7)-S(3) bond length is 1.81 Å. In the sixth C site, C(9) is bonded in a water-like geometry to one H(17), one H(18), and one S(1) atom. The C(9)-H(17) bond length is 1.02 Å. The C(9)-H(18) bond length is 0.95 Å. The C(9)-S(1) bond length is 1.82 Å. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(1) atom. In the third H site, H(5) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(3) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(4) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(4) atom. In the seventh H site, H(11) is bonded in a single-bond geometry to one C(6) atom. In the eighth H site, H(12) is bonded in a single-bond geometry to one C(6) atom. In the ninth H site, H(13) is bonded in a single-bond geometry to one C(7) atom. In the tenth H site, H(14) is bonded in a single-bond geometry to one C(7) atom. In the eleventh H site, H(17) is bonded in a single-bond geometry to one C(9) atom. In the twelfth H site, H(18) is bonded in a single-bond geometry to one C(9) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in a trigonal non-coplanar geometry to one Ag(1), one C(1), and one C(9) atom. In the second S site, S(2) is bonded in a trigonal non-coplanar geometry to one Ag(1), one C(3), and one C(4) atom. In the third S site, S(3) is bonded in a trigonal non-coplanar geometry to one Ag(1), one C(6), and one C(7) atom. Linkers: 4 C1CSCCCSCCCSC1. Metal clusters: 4 [Ag]. The MOF has largest included sphere 5.48 A, density 1.11 g/cm3, surface area 4253.75 m2/g, accessible volume 0.43 cm3/g |
VACFUB_clean_h | ZnC12H8(NO2)2 crystallizes in the triclinic P1 space group. Zn(1,2,3) is bonded in a tetrahedral geometry to one N(1,3); one N(2,4); one O(1,9); and one O(2,10) atom. The Zn(1,2,3)-N(1,3) bond length is 2.04 Å. The Zn(1,2,3)-N(2,4) bond length is 2.03 Å. The Zn(1,2,3)-O(1,9) bond length is 1.95 Å. The Zn(1,2,3)-O(2,10) bond length is 1.96 Å. There are eighteen inequivalent C sites. In the first C site, C(1,25) is bonded in a distorted bent 120 degrees geometry to one C(3,27); one O(2,10); and one O(4,12) atom. The C(1,25)-C(3,27) bond length is 1.53 Å. The C(1,25)-O(2,10) bond length is 1.28 Å. The C(1,25)-O(4,12) bond length is 1.22 Å. In the second C site, C(2,14,26) is bonded in a distorted bent 120 degrees geometry to one C(5,17,29); one O(1,9); and one O(3,7,11) atom. The C(2,14,26)-C(5,17,29) bond length is 1.52 Å. The C(2,14,26)-O(1,9) bond length is 1.27 Å. The C(2,14,26)-O(3,7,11) bond length is 1.23 Å. In the third C site, C(3,27) is bonded in a trigonal planar geometry to one C(1,25); one C(7,31); and one C(9) atom. The C(3,27)-C(7,31) bond length is 1.37 Å. The C(3,27)-C(9) bond length is 1.41 Å. In the fourth C site, C(4,16,28) is bonded in a distorted bent 120 degrees geometry to one N(1,3) and one H(1,9) atom. The C(4,16,28)-N(1,3) bond length is 1.32 Å. The C(4,16,28)-H(1,9) bond length is 1.14 Å. In the fifth C site, C(5,17,29) is bonded in a trigonal planar geometry to one C(2,14,26); one C(6,18,30); and one C(8,20,32) atom. The C(5,17,29)-C(6,18,30) bond length is 1.41 Å. The C(5,17,29)-C(8,20,32) bond length is 1.38 Å. In the sixth C site, C(6,18,30) is bonded in a distorted trigonal planar geometry to one C(12,24,36); one C(5,17,29); and one H(2,10,18) atom. The C(6,18,30)-C(12,24,36) bond length is 1.38 Å. The C(6,18,30)-H(2,10,18) bond length is 1.14 Å. In the seventh C site, C(7,31) is bonded in a distorted single-bond geometry to one C(3,27) and one H(3,19) atom. The C(7,31)-H(3,19) bond length is 1.14 Å. In the eighth C site, C(8,20,32) is bonded in a distorted single-bond geometry to one C(5,17,29) and one H(4,12,20) atom. The C(8,20,32)-H(4,12,20) bond length is 1.14 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(11,35); one C(3,27); and one H(5,21) atom. The C(9)-C(11,35) bond length is 1.40 Å. The C(9)-H(5,21) bond length is 1.14 Å. In the tenth C site, C(10,22,34) is bonded in a distorted bent 120 degrees geometry to one N(2,4) and one H(6,14,22) atom. The C(10,22,34)-N(2,4) bond length is 1.34 Å. The C(10,22,34)-H(6,14,22) bond length is 1.14 Å. In the eleventh C site, C(11,35) is bonded in a distorted bent 120 degrees geometry to one C(9); one N(1,3); and one H(7,15) atom. The C(11,35)-N(1,3) bond length is 1.34 Å. The C(11,35)-H(7,15) bond length is 1.14 Å. In the twelfth C site, C(12,24,36) is bonded in a distorted bent 120 degrees geometry to one C(6,18,30); one N(2,4); and one H(8,16,24) atom. The C(12,24,36)-N(2,4) bond length is 1.34 Å. The C(12,24,36)-H(8,16,24) bond length is 1.14 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(15), one O(6), and one O(8) atom. The C(13)-C(15) bond length is 1.53 Å. The C(13)-O(6) bond length is 1.28 Å. The C(13)-O(8) bond length is 1.22 Å. In the fourteenth C site, C(15) is bonded in a trigonal planar geometry to one C(13), one C(19), and one C(21) atom. The C(15)-C(19) bond length is 1.37 Å. The C(15)-C(21) bond length is 1.41 Å. In the fifteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(15) and one H(11) atom. The C(19)-H(11) bond length is 1.14 Å. In the sixteenth C site, C(21) is bonded in a distorted trigonal planar geometry to one C(15), one C(23), and one H(13) atom. The C(21)-C(23) bond length is 1.40 Å. The C(21)-H(13) bond length is 1.14 Å. In the seventeenth C site, C(23) is bonded in a distorted bent 120 degrees geometry to one C(21); one N(1,3); and one H(7,15) atom. The C(23)-N(1,3) bond length is 1.34 Å. The C(23)-H(7,15) bond length is 1.14 Å. In the eighteenth C site, C(33) is bonded in a distorted trigonal planar geometry to one C(11,35); one C(3,27); and one H(5,21) atom. The C(33)-C(11,35) bond length is 1.40 Å. The C(33)-C(3,27) bond length is 1.41 Å. The C(33)-H(5,21) bond length is 1.14 Å. There are four inequivalent N sites. In the first N site, N(1,3) is bonded in a trigonal planar geometry to one Zn(1,2,3); one C(11,35); and one C(4,16,28) atom. In the second N site, N(2,4) is bonded in a trigonal planar geometry to one Zn(1,2,3); one C(10,22,34); and one C(12,24,36) atom. In the third N site, N(5) is bonded in a trigonal planar geometry to one Zn(1,2,3); one C(11,35); and one C(4,16,28) atom. The N(5)-Zn(1,2,3) bond length is 2.04 Å. The N(5)-C(11,35) bond length is 1.34 Å. The N(5)-C(4,16,28) bond length is 1.32 Å. In the fourth N site, N(6) is bonded in a trigonal planar geometry to one Zn(1,2,3); one C(10,22,34); and one C(12,24,36) atom. The N(6)-Zn(1,2,3) bond length is 2.03 Å. The N(6)-C(10,22,34) bond length is 1.34 Å. The N(6)-C(12,24,36) bond length is 1.34 Å. There are twelve inequivalent H sites. In the first H site, H(1,9) is bonded in a single-bond geometry to one C(4,16,28) atom. In the second H site, H(2,10,18) is bonded in a single-bond geometry to one C(6,18,30) atom. In the third H site, H(3,19) is bonded in a single-bond geometry to one C(7,31) atom. In the fourth H site, H(4,12,20) is bonded in a single-bond geometry to one C(8,20,32) atom. In the fifth H site, H(5,21) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(6,14,22) is bonded in a single-bond geometry to one C(10,22,34) atom. In the seventh H site, H(7,15) is bonded in a single-bond geometry to one C(11,35) atom. In the eighth H site, H(8,16,24) is bonded in a single-bond geometry to one C(12,24,36) atom. In the ninth H site, H(11) is bonded in a single-bond geometry to one C(19) atom. In the tenth H site, H(13) is bonded in a single-bond geometry to one C(21) atom. In the eleventh H site, H(17) is bonded in a single-bond geometry to one C(4,16,28) atom. The H(17)-C(4,16,28) bond length is 1.14 Å. In the twelfth H site, H(23) is bonded in a single-bond geometry to one C(11,35) atom. The H(23)-C(11,35) bond length is 1.14 Å. There are seven inequivalent O sites. In the first O site, O(1,9) is bonded in a water-like geometry to one Zn(1,2,3) and one C(2,14,26) atom. In the second O site, O(2,10) is bonded in a water-like geometry to one Zn(1,2,3) and one C(1,25) atom. In the third O site, O(3,7,11) is bonded in a single-bond geometry to one C(2,14,26) atom. In the fourth O site, O(4,12) is bonded in a single-bond geometry to one C(1,25) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one Zn(1,2,3) and one C(2,14,26) atom. The O(5)-Zn(1,2,3) bond length is 1.95 Å. The O(5)-C(2,14,26) bond length is 1.27 Å. In the sixth O site, O(6) is bonded in a water-like geometry to one Zn(1,2,3) and one C(13) atom. The O(6)-Zn(1,2,3) bond length is 1.96 Å. In the seventh O site, O(8) is bonded in a single-bond geometry to one C(13) atom. Linkers: 1 [CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH][C]=[CH].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]#N.[C]/C=N\[C].[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]N=[CH].[C]O[Zn][O].[C][CH].[C][C].[C][C].[C][C]C(=O)O[Zn].[C][C][O].[C][N].[C][N].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O][Zn].[Zn].[Zn].[Zn].[Zn] ,1 O=[C]O[Zn].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH]=[C][N].[CH]=[N].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=[CH].[C]=[C][CH].[C]N=[CH].[C]N=[C].[C][CH].[C][C].[C][C]=[C].[C][N].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O][Zn].[O][Zn].[O][Zn].[Zn].[Zn].[Zn] ,1 [CH]=[C]C(=O)O[Zn](OC(=O)[C]=[CH])(N1[CH]C=C(C([O])=O)C=C1)N1[CH]C=C(C([O])=O)C=C1 ,1 [C]N(C=[CH])[Zn](OC(=O)c1ccncc1)(OC(=O)c1ccncc1)N([C])C=[CH]. Metal clusters: 1 O=[C]O[Zn]O[C]=O. The MOF has largest included sphere 8.51 A, density 1.18 g/cm3, surface area 4695.31 m2/g, accessible volume 0.35 cm3/g |
FERVUV_clean | FeAg2H4(C4N3)2(C4NH2)2 crystallizes in the trigonal R-3m space group. The structure consists of six C4NH2 clusters inside a FeAg2H4(C4N3)2 framework. In each C4NH2 cluster, there are three inequivalent C sites. In the first C site, C(2) is bonded in a distorted single-bond geometry to one C(4) and one H(2) atom. The C(2)-C(4) bond length is 1.40 Å. The C(2)-H(2) bond length is 0.93 Å. In the second C site, C(4) is bonded in a trigonal planar geometry to one C(5) and two equivalent C(2) atoms. The C(4)-C(5) bond length is 1.48 Å. In the third C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4) and two equivalent N(3) atoms. Both C(5)-N(3) bond lengths are 1.35 Å. N(3) is bonded in a bent 120 degrees geometry to two equivalent C(5) atoms. H(2) is bonded in a single-bond geometry to one C(2) atom. In the FeAg2H4(C4N3)2 framework, Fe(1) is bonded in an octahedral geometry to two equivalent N(2) and four equivalent N(1) atoms. Both Fe(1)-N(2) bond lengths are 1.99 Å. All Fe(1)-N(1) bond lengths are 1.94 Å. Ag(1) is bonded in a linear geometry to two equivalent C(3) atoms. Both Ag(1)-C(3) bond lengths are 2.07 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(1) atom. The C(1)-N(2) bond length is 1.35 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(3) is bonded in a linear geometry to one Ag(1) and one N(1) atom. The C(3)-N(1) bond length is 1.17 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a linear geometry to one Fe(1) and one C(3) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Fe(1) and two equivalent C(1) atoms. H(1) is bonded in a single-bond geometry to one C(1) atom. Linkers: 3 [C]#[N][Fe](N1[CH]C=C(C=C1)C1=NC(=[N]=C([N]1)c1ccncc1)c1ccncc1)(N1[CH]C=C(C=C1)C1=NC(=[N]=C([N]1)c1ccncc1)c1ccncc1)([N]#[C])([N]#[C])[N]#[C]. Metal clusters: 6 [Fe]. The MOF has largest included sphere 4.63 A, density 1.53 g/cm3, surface area 3204.67 m2/g, accessible volume 0.32 cm3/g |
QIRWAR_clean | Cu5C20H8(N2O3)4 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to one N(2), one O(1), one O(2), and one O(3) atom. The Cu(1)-N(2) bond length is 1.99 Å. The Cu(1)-O(1) bond length is 1.95 Å. The Cu(1)-O(2) bond length is 1.98 Å. The Cu(1)-O(3) bond length is 1.90 Å. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to one N(1), one N(3), one N(4), and one O(4) atom. The Cu(2)-N(1) bond length is 1.99 Å. The Cu(2)-N(3) bond length is 2.03 Å. The Cu(2)-N(4) bond length is 2.00 Å. The Cu(2)-O(4) bond length is 1.96 Å. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent O(5) and two equivalent O(6) atoms. Both Cu(3)-O(5) bond lengths are 1.96 Å. Both Cu(3)-O(6) bond lengths are 1.92 Å. There are ten inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one N(1), and one O(3) atom. The C(1)-C(2) bond length is 1.42 Å. The C(1)-N(1) bond length is 1.37 Å. The C(1)-O(3) bond length is 1.28 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one C(3), and one N(2) atom. The C(2)-C(3) bond length is 1.49 Å. The C(2)-N(2) bond length is 1.33 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(3)-O(1) bond length is 1.26 Å. The C(3)-O(2) bond length is 1.27 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(5), one N(2), and one H(1) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-N(2) bond length is 1.34 Å. The C(4)-H(1) bond length is 0.95 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(4), one N(1), and one H(2) atom. The C(5)-N(1) bond length is 1.34 Å. The C(5)-H(2) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(7), one N(4), and one O(6) atom. The C(6)-C(7) bond length is 1.43 Å. The C(6)-N(4) bond length is 1.36 Å. The C(6)-O(6) bond length is 1.27 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(6), one C(8), and one N(3) atom. The C(7)-C(8) bond length is 1.50 Å. The C(7)-N(3) bond length is 1.33 Å. In the eighth C site, C(8) is bonded in a bent 120 degrees geometry to one C(7), one O(4), and one O(5) atom. The C(8)-O(4) bond length is 1.26 Å. The C(8)-O(5) bond length is 1.25 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(3) atom. The C(9)-N(3) bond length is 1.33 Å. The C(9)-H(3) bond length is 0.95 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(4) atom. The C(10)-N(4) bond length is 1.34 Å. The C(10)-H(4) bond length is 0.95 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cu(2), one C(1), and one C(5) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(1), one C(2), and one C(4) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cu(2), one C(7), and one C(9) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Cu(2), one C(10), and one C(6) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(9) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(10) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(3) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(3) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(8) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Cu(3) and one C(8) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Cu(3) and one C(6) atom. Linkers: 3 [O]C(=O)C1=N[CH]C=NC1=O ,4 [O]C(=O)C1=NC=C[N]C1=O. Metal clusters: 10 [Cu]. The MOF has largest included sphere 5.04 A, density 1.35 g/cm3, surface area 3115.18 m2/g, accessible volume 0.34 cm3/g |
QIYDOT_clean | Cu3C68NH32O12C3H2 crystallizes in the tetragonal I4/mcm space group. The structure consists of four 2,3-dimethyl-2-butene molecules inside a Cu3C68NH32O12 framework. In the Cu3C68NH32O12 framework, there are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square co-planar geometry to four equivalent O(2) atoms. All Cu(1)-O(2) bond lengths are 1.93 Å. In the second Cu site, Cu(2) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(1) atoms. All Cu(2)-O(1) bond lengths are 1.93 Å. In the third Cu site, Cu(3) is bonded in a distorted square pyramidal geometry to one N(1) and four equivalent O(3) atoms. The Cu(3)-N(1) bond length is 2.19 Å. All Cu(3)-O(3) bond lengths are 1.92 Å. There are twenty-one inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(22), one O(1), and one O(3) atom. The C(1)-C(22) bond length is 1.47 Å. The C(1)-O(1) bond length is 1.32 Å. The C(1)-O(3) bond length is 1.23 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(11) and two equivalent C(4) atoms. The C(2)-C(11) bond length is 1.55 Å. Both C(2)-C(4) bond lengths are 1.43 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(22), one C(6), and one H(8) atom. The C(3)-C(22) bond length is 1.39 Å. The C(3)-C(6) bond length is 1.39 Å. The C(3)-H(8) bond length is 0.94 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(14), one C(2), and one H(9) atom. The C(4)-C(14) bond length is 1.33 Å. The C(4)-H(9) bond length is 0.94 Å. In the fifth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(3), one C(7), and one H(1) atom. The C(6)-C(7) bond length is 1.39 Å. The C(6)-H(1) bond length is 0.94 Å. In the sixth C site, C(7) is bonded in a trigonal planar geometry to one C(10), one C(19), and one C(6) atom. The C(7)-C(10) bond length is 1.39 Å. The C(7)-C(19) bond length is 1.47 Å. In the seventh C site, C(9) is bonded in a trigonal planar geometry to one C(16) and two equivalent C(14) atoms. The C(9)-C(16) bond length is 1.38 Å. Both C(9)-C(14) bond lengths are 1.42 Å. In the eighth C site, C(10) is bonded in a distorted single-bond geometry to one C(7) and one H(2) atom. The C(10)-H(2) bond length is 0.94 Å. In the ninth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(2) and two equivalent O(2) atoms. Both C(11)-O(2) bond lengths are 1.24 Å. In the tenth C site, C(12) is bonded in a trigonal planar geometry to one C(13), one C(17), and one C(18) atom. The C(12)-C(13) bond length is 1.44 Å. The C(12)-C(17) bond length is 1.36 Å. The C(12)-C(18) bond length is 1.35 Å. In the eleventh C site, C(13) is bonded in a linear geometry to one C(12) and one C(19) atom. The C(13)-C(19) bond length is 1.27 Å. In the twelfth C site, C(14) is bonded in a distorted trigonal planar geometry to one C(4), one C(9), and one H(10) atom. The C(14)-H(10) bond length is 0.94 Å. In the thirteenth C site, C(15) is bonded in a trigonal planar geometry to one C(23) and two equivalent C(17) atoms. The C(15)-C(23) bond length is 1.60 Å. Both C(15)-C(17) bond lengths are 1.40 Å. In the fourteenth C site, C(16) is bonded in a linear geometry to one C(23) and one C(9) atom. The C(16)-C(23) bond length is 1.32 Å. In the fifteenth C site, C(17) is bonded in a distorted single-bond geometry to one C(12), one C(15), and one H(4) atom. The C(17)-H(4) bond length is 0.94 Å. In the sixteenth C site, C(18) is bonded in a distorted single-bond geometry to two equivalent C(12) and one H(3) atom. The C(18)-H(3) bond length is 0.94 Å. In the seventeenth C site, C(19) is bonded in a linear geometry to one C(13) and one C(7) atom. In the eighteenth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(5) atom. The C(20)-N(1) bond length is 1.44 Å. The C(20)-H(5) bond length is 0.94 Å. In the nineteenth C site, C(21) is bonded in a distorted single-bond geometry to one C(22) and one H(7) atom. The C(21)-C(22) bond length is 1.39 Å. The C(21)-H(7) bond length is 0.94 Å. In the twentieth C site, C(22) is bonded in a trigonal planar geometry to one C(1), one C(21), and one C(3) atom. In the twenty-first C site, C(23) is bonded in a linear geometry to one C(15) and one C(16) atom. N(1) is bonded in a trigonal planar geometry to one Cu(3) and two equivalent C(20) atoms. There are nine inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(6) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(10) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(18) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(17) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(20) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(21) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(3) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(4) atom. In the ninth H site, H(10) is bonded in a single-bond geometry to one C(14) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(11) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(3) and one C(1) atom. Linkers: 8 [O]C(=O)c1ccc(C#Cc2cc(C#Cc3ccc(C([O])=O)cc3)cc(C#Cc3ccc(C([O])=O)cc3)c2)cc1 ,2 c1cc(-c2ccncc2)ccn1. Metal clusters: 6 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: fjh. The MOF has largest included sphere 19.82 A, density 0.21 g/cm3, surface area 4850.59 m2/g, accessible volume 4.25 cm3/g |
LEYFUS_clean | Tm3W12C21N3H9O43 crystallizes in the trigonal R3c space group. Tm(1) is bonded in a 3-coordinate geometry to one O(2), one O(6), and one O(8) atom. The Tm(1)-O(2) bond length is 2.38 Å. The Tm(1)-O(6) bond length is 2.25 Å. The Tm(1)-O(8) bond length is 2.27 Å. There are four inequivalent W sites. In the first W site, W(1) is bonded to one O(1), one O(10), one O(3), one O(4), and one O(7) atom to form distorted WO5 square pyramids that share a cornercorner with one W(2)O6 octahedra, a cornercorner with one W(3)O5 square pyramid, an edgeedge with one W(2)O6 octahedra, and an edgeedge with one W(4)O5 square pyramid. The corner-sharing octahedral tilt angles are 29°. The W(1)-O(1) bond length is 1.90 Å. The W(1)-O(10) bond length is 1.94 Å. The W(1)-O(3) bond length is 2.21 Å. The W(1)-O(4) bond length is 1.96 Å. The W(1)-O(7) bond length is 1.91 Å. In the second W site, W(2) is bonded to one O(1), one O(10), one O(2), one O(3), one O(5), and one O(9) atom to form a mixture of distorted edge and corner-sharing WO6 octahedra. The W(2)-O(1) bond length is 2.02 Å. The W(2)-O(10) bond length is 1.82 Å. The W(2)-O(2) bond length is 1.74 Å. The W(2)-O(3) bond length is 2.15 Å. The W(2)-O(5) bond length is 1.97 Å. The W(2)-O(9) bond length is 1.88 Å. In the third W site, W(3) is bonded to one O(15), one O(5), one O(7), and two equivalent O(11) atoms to form distorted WO5 square pyramids that share a cornercorner with one W(2)O6 octahedra, a cornercorner with one W(1)O5 square pyramid, and edges with two equivalent W(3)O5 square pyramids. The corner-sharing octahedral tilt angles are 31°. The W(3)-O(15) bond length is 2.26 Å. The W(3)-O(5) bond length is 1.83 Å. The W(3)-O(7) bond length is 1.88 Å. There is one shorter (1.91 Å) and one longer (1.98 Å) W(3)-O(11) bond length. In the fourth W site, W(4) is bonded to one O(3), one O(4), one O(9), and two equivalent O(12) atoms to form distorted WO5 square pyramids that share corners with two equivalent W(4)O5 square pyramids, an edgeedge with one W(2)O6 octahedra, and an edgeedge with one W(1)O5 square pyramid. The W(4)-O(3) bond length is 2.23 Å. The W(4)-O(4) bond length is 1.89 Å. The W(4)-O(9) bond length is 2.01 Å. There is one shorter (1.85 Å) and one longer (1.93 Å) W(4)-O(12) bond length. There are seven inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(5), and one C(7) atom. The C(1)-C(2) bond length is 1.35 Å. The C(1)-C(5) bond length is 1.39 Å. The C(1)-C(7) bond length is 1.50 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one N(1), and one H(1) atom. The C(2)-N(1) bond length is 1.36 Å. The C(2)-H(1) bond length is 0.96 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(4), one C(5), and one C(6) atom. The C(3)-C(4) bond length is 1.38 Å. The C(3)-C(5) bond length is 1.37 Å. The C(3)-C(6) bond length is 1.49 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(3), one N(1), and one H(2) atom. The C(4)-N(1) bond length is 1.36 Å. The C(4)-H(2) bond length is 0.96 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(3) atom. The C(5)-H(3) bond length is 0.96 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(13), and one O(6) atom. The C(6)-O(13) bond length is 1.22 Å. The C(6)-O(6) bond length is 1.26 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(14), and one O(8) atom. The C(7)-O(14) bond length is 1.19 Å. The C(7)-O(8) bond length is 1.28 Å. N(1) is bonded in a bent 120 degrees geometry to one C(2) and one C(4) atom. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(5) atom. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one W(1) and one W(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Tm(1) and one W(2) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one W(1), one W(2), and one W(4) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one W(1) and one W(4) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one W(2) and one W(3) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Tm(1) and one C(6) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one W(1) and one W(3) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Tm(1) and one C(7) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one W(2) and one W(4) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one W(1) and one W(2) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to two equivalent W(3) atoms. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to two equivalent W(4) atoms. In the thirteenth O site, O(13) is bonded in a single-bond geometry to one C(6) atom. In the fourteenth O site, O(14) is bonded in a single-bond geometry to one C(7) atom. In the fifteenth O site, O(15) is bonded in a distorted T-shaped geometry to three equivalent W(3) atoms. Linkers: 18 [O]C(=O)c1cncc(C([O])=O)c1. Metal clusters: 3 O=[C]O[Tm](O[C]=O)O[W]1234O[W]56(O1)O[W]178(O[Tm](O[C]=O)O[C]=O)O[W]9%10(O1)O[W]1%11%12(O[Tm](O[C]=O)O[C]=O)O[W](O2)(O1)(O[W@]1(O3)O[W@@](O5)(O7)O[W@@](O9)(O%11)O1)O[W@]1(O%12)O[W@@](O%10)(O8)O[W@@](O6)(O4)O1 ,3 O=[C]O[Tm](O[C]=O)O[W]1234O[W]56(O1)O[W]178(O[Tm](O[C]=O)O[C]=O)O[W]9%10(O1)O[W]1%11%12(O[Tm](O[C]=O)O[C]=O)O[W](O2)(O1)(O[W@]1(O3)O[W@@](O9)(O%11)O[W@@](O5)(O7)O1)O[W@]1(O%12)O[W@@](O6)(O4)O[W@@](O%10)(O8)O1. RCSR code: pcu. The MOF has largest included sphere 6.97 A, density 3.00 g/cm3, surface area 1514.74 m2/g, accessible volume 0.18 cm3/g |
HAZGOF08_clean_h | ScH6(C2O)6 crystallizes in the triclinic P1 space group. Sc(1,2,3,4) is bonded in an octahedral geometry to one O(1,7,19,22); one O(4,10); two equivalent O(2,5,8,11,20,23); and two equivalent O(3,6,9,12,15) atoms. The Sc(1,2,3,4)-O(1,7,19,22) bond length is 2.07 Å. The Sc(1,2,3,4)-O(4,10) bond length is 2.07 Å. Both Sc(1,2,3,4)-O(2,5,8,11,20,23) bond lengths are 2.10 Å. Both Sc(1,2,3,4)-O(3,6,9,12,15) bond lengths are 2.06 Å. There are twenty-nine inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(16); one C(42); and one H(1,13,16,19,22) atom. The C(1)-C(16) bond length is 1.40 Å. The C(1)-C(42) bond length is 1.38 Å. The C(1)-H(1,13,16,19,22) bond length is 1.14 Å. In the second C site, C(2,12,17,22) is bonded in a bent 120 degrees geometry to one C(3,23); one O(2,5,8,11,20,23); and one O(3,6,9,12,15) atom. The C(2,12,17,22)-C(3,23) bond length is 1.50 Å. The C(2,12,17,22)-O(2,5,8,11,20,23) bond length is 1.21 Å. The C(2,12,17,22)-O(3,6,9,12,15) bond length is 1.26 Å. In the third C site, C(3,23) is bonded in a trigonal planar geometry to one C(2,12,17,22); one C(4,24); and one C(5,15,20,25) atom. The C(3,23)-C(4,24) bond length is 1.39 Å. The C(3,23)-C(5,15,20,25) bond length is 1.37 Å. In the fourth C site, C(4,24) is bonded in a distorted trigonal planar geometry to one C(3,23); one C(5,15,20,25); and one H(2,14,20,23) atom. The C(4,24)-C(5,15,20,25) bond length is 1.40 Å. The C(4,24)-H(2,14,20,23) bond length is 1.14 Å. In the fifth C site, C(5,15,20,25) is bonded in a distorted single-bond geometry to one C(3,23); one C(4,24); and one H(3,9,12,15) atom. The C(5,15,20,25)-H(3,9,12,15) bond length is 1.14 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(11), one C(44), and one H(4) atom. The C(6)-C(11) bond length is 1.40 Å. The C(6)-C(44) bond length is 1.38 Å. The C(6)-H(4) bond length is 1.14 Å. In the seventh C site, C(7) is bonded in a bent 120 degrees geometry to one C(8); one O(2,5,8,11,20,23); and one O(3,6,9,12,15) atom. The C(7)-C(8) bond length is 1.50 Å. The C(7)-O(2,5,8,11,20,23) bond length is 1.21 Å. The C(7)-O(3,6,9,12,15) bond length is 1.26 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(10), one C(7), and one C(9) atom. The C(8)-C(10) bond length is 1.37 Å. The C(8)-C(9) bond length is 1.39 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(30); one C(8); and one H(5,8,11) atom. The C(9)-C(30) bond length is 1.40 Å. The C(9)-H(5,8,11) bond length is 1.14 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(29), one C(8), and one H(6) atom. The C(10)-C(29) bond length is 1.40 Å. The C(10)-H(6) bond length is 1.14 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal planar geometry to one C(42), one C(6), and one H(7) atom. The C(11)-C(42) bond length is 1.38 Å. The C(11)-H(7) bond length is 1.14 Å. In the twelfth C site, C(13,18) is bonded in a trigonal planar geometry to one C(14,19); one C(2,12,17,22); and one C(5,15,20,25) atom. The C(13,18)-C(14,19) bond length is 1.39 Å. The C(13,18)-C(2,12,17,22) bond length is 1.50 Å. The C(13,18)-C(5,15,20,25) bond length is 1.37 Å. In the thirteenth C site, C(14,19) is bonded in a distorted trigonal planar geometry to one C(13,18); one C(35,40); and one H(5,8,11) atom. The C(14,19)-C(35,40) bond length is 1.40 Å. The C(14,19)-H(5,8,11) bond length is 1.14 Å. In the fourteenth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(1), one C(44), and one H(10) atom. The C(16)-C(44) bond length is 1.38 Å. The C(16)-H(10) bond length is 1.14 Å. In the fifteenth C site, C(21,26,31,36) is bonded in a distorted trigonal planar geometry to one C(21,26,31,36); one C(46,48); and one H(1,13,16,19,22) atom. The C(21,26,31,36)-C(21,26,31,36) bond length is 1.40 Å. The C(21,26,31,36)-C(46,48) bond length is 1.38 Å. The C(21,26,31,36)-H(1,13,16,19,22) bond length is 1.14 Å. In the sixteenth C site, C(27) is bonded in a bent 120 degrees geometry to one C(28), one O(17), and one O(18) atom. The C(27)-C(28) bond length is 1.50 Å. The C(27)-O(17) bond length is 1.21 Å. The C(27)-O(18) bond length is 1.26 Å. In the seventeenth C site, C(28) is bonded in a trigonal planar geometry to one C(27), one C(29), and one C(30) atom. The C(28)-C(29) bond length is 1.39 Å. The C(28)-C(30) bond length is 1.37 Å. In the eighteenth C site, C(29) is bonded in a distorted trigonal planar geometry to one C(10), one C(28), and one H(17) atom. The C(29)-H(17) bond length is 1.14 Å. In the nineteenth C site, C(30) is bonded in a distorted single-bond geometry to one C(28), one C(9), and one H(18) atom. The C(30)-H(18) bond length is 1.14 Å. In the twentieth C site, C(32,37) is bonded in a bent 120 degrees geometry to one C(33,38); one O(2,5,8,11,20,23); and one O(21) atom. The C(32,37)-C(33,38) bond length is 1.50 Å. The C(32,37)-O(2,5,8,11,20,23) bond length is 1.21 Å. The C(32,37)-O(21) bond length is 1.26 Å. In the twenty-first C site, C(33,38) is bonded in a trigonal planar geometry to one C(32,37); one C(34,39); and one C(35,40) atom. The C(33,38)-C(34,39) bond length is 1.39 Å. The C(33,38)-C(35,40) bond length is 1.37 Å. In the twenty-second C site, C(34,39) is bonded in a distorted trigonal planar geometry to one C(33,38); one C(5,15,20,25); and one H(2,14,20,23) atom. The C(34,39)-C(5,15,20,25) bond length is 1.40 Å. The C(34,39)-H(2,14,20,23) bond length is 1.14 Å. In the twenty-third C site, C(35,40) is bonded in a distorted single-bond geometry to one C(14,19); one C(33,38); and one H(21,24) atom. The C(35,40)-H(21,24) bond length is 1.14 Å. In the twenty-fourth C site, C(41) is bonded in a bent 120 degrees geometry to one C(42) and two equivalent O(1,7,19,22) atoms. The C(41)-C(42) bond length is 1.47 Å. Both C(41)-O(1,7,19,22) bond lengths are 1.25 Å. In the twenty-fifth C site, C(42) is bonded in a trigonal planar geometry to one C(1), one C(11), and one C(41) atom. In the twenty-sixth C site, C(43) is bonded in a bent 120 degrees geometry to one C(44) and two equivalent O(4,10) atoms. The C(43)-C(44) bond length is 1.47 Å. Both C(43)-O(4,10) bond lengths are 1.25 Å. In the twenty-seventh C site, C(44) is bonded in a trigonal planar geometry to one C(16), one C(43), and one C(6) atom. In the twenty-eighth C site, C(45,47) is bonded in a bent 120 degrees geometry to one C(46,48); one O(1,7,19,22); and one O(13) atom. The C(45,47)-C(46,48) bond length is 1.47 Å. The C(45,47)-O(1,7,19,22) bond length is 1.25 Å. The C(45,47)-O(13) bond length is 1.25 Å. In the twenty-ninth C site, C(46,48) is bonded in a trigonal planar geometry to one C(45,47) and two equivalent C(21,26,31,36) atoms. There are eleven inequivalent H sites. In the first H site, H(1,13,16,19,22) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2,14,20,23) is bonded in a single-bond geometry to one C(4,24) atom. In the third H site, H(3,9,12,15) is bonded in a single-bond geometry to one C(5,15,20,25) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(5,8,11) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(10) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(11) atom. In the eighth H site, H(10) is bonded in a single-bond geometry to one C(16) atom. In the ninth H site, H(17) is bonded in a single-bond geometry to one C(29) atom. In the tenth H site, H(18) is bonded in a single-bond geometry to one C(30) atom. In the eleventh H site, H(21,24) is bonded in a single-bond geometry to one C(35,40) atom. There are eleven inequivalent O sites. In the first O site, O(1,7,19,22) is bonded in a bent 150 degrees geometry to one Sc(1,2,3,4) and one C(41) atom. In the second O site, O(2,5,8,11,20,23) is bonded in a distorted bent 150 degrees geometry to one Sc(1,2,3,4) and one C(2,12,17,22) atom. In the third O site, O(3,6,9,12,15) is bonded in a linear geometry to one Sc(1,2,3,4) and one C(2,12,17,22) atom. In the fourth O site, O(4,10) is bonded in a bent 150 degrees geometry to one Sc(1,2,3,4) and one C(43) atom. In the fifth O site, O(13) is bonded in a bent 150 degrees geometry to one Sc(1,2,3,4) and one C(45,47) atom. The O(13)-Sc(1,2,3,4) bond length is 2.07 Å. In the sixth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Sc(1,2,3,4) and one C(2,12,17,22) atom. The O(14)-Sc(1,2,3,4) bond length is 2.10 Å. The O(14)-C(2,12,17,22) bond length is 1.21 Å. In the seventh O site, O(16) is bonded in a bent 150 degrees geometry to one Sc(1,2,3,4) and one C(45,47) atom. The O(16)-Sc(1,2,3,4) bond length is 2.07 Å. The O(16)-C(45,47) bond length is 1.25 Å. In the eighth O site, O(17) is bonded in a distorted bent 150 degrees geometry to one Sc(1,2,3,4) and one C(27) atom. The O(17)-Sc(1,2,3,4) bond length is 2.10 Å. In the ninth O site, O(18) is bonded in a linear geometry to one Sc(1,2,3,4) and one C(27) atom. The O(18)-Sc(1,2,3,4) bond length is 2.06 Å. In the tenth O site, O(21) is bonded in a linear geometry to one Sc(1,2,3,4) and one C(32,37) atom. The O(21)-Sc(1,2,3,4) bond length is 2.06 Å. In the eleventh O site, O(24) is bonded in a linear geometry to one Sc(1,2,3,4) and one C(32,37) atom. The O(24)-Sc(1,2,3,4) bond length is 2.06 Å. The O(24)-C(32,37) bond length is 1.26 Å. Linkers: 6 [O]C(=O)c1ccc(C([O])=O)cc1. Metal clusters: 4 [Sc]. The MOF has largest included sphere 3.91 A, density 1.25 g/cm3, surface area 4310.38 m2/g, accessible volume 0.40 cm3/g |
LAWFOF_clean | Zn4C24H12O13 is alpha Po structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight Zn4C24H12O13 clusters. Zn(1) is bonded to one O(1) and three equivalent O(2) atoms to form corner-sharing ZnO4 tetrahedra. The Zn(1)-O(1) bond length is 1.95 Å. All Zn(1)-O(2) bond lengths are 1.94 Å. There are three inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(3) and one H(1) atom. The C(1)-C(3) bond length is 1.39 Å. The C(1)-H(1) bond length is 0.96 Å. In the second C site, C(2) is bonded in a bent 120 degrees geometry to one C(3) and two equivalent O(2) atoms. The C(2)-C(3) bond length is 1.50 Å. Both C(2)-O(2) bond lengths are 1.26 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2) and two equivalent C(1) atoms. H(1) is bonded in a single-bond geometry to one C(1) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a tetrahedral geometry to four equivalent Zn(1) atoms. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(2) atom. Linkers: 25 [O]C(=O)c1ccc(C([O])=O)cc1. Metal clusters: 8 [C]1O[Zn]2O[C]O[Zn@]34O[C]O[Zn](O1)O[C]O[Zn@](O[C]O2)(O[C]O3)O4. RCSR code: pcu. The MOF has largest included sphere 15.09 A, density 0.59 g/cm3, surface area 3627.21 m2/g, accessible volume 1.31 cm3/g |
IZEVAM_clean | Cu2C3N2H6Cl3 crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one N(1), one Cl(1), and two equivalent Cl(2) atoms to form distorted CuNCl3 trigonal pyramids that share a cornercorner with one Cu(2)NCl3 tetrahedra, a cornercorner with one C(1)H2N2 tetrahedra, corners with two equivalent C(2)H2N2 tetrahedra, and corners with two equivalent Cu(1)NCl3 trigonal pyramids. The Cu(1)-N(1) bond length is 2.19 Å. The Cu(1)-Cl(1) bond length is 2.37 Å. Both Cu(1)-Cl(2) bond lengths are 2.33 Å. In the second Cu site, Cu(2) is bonded to one N(2) and three equivalent Cl(1) atoms to form CuNCl3 tetrahedra that share corners with three equivalent C(1)H2N2 tetrahedra and corners with three equivalent Cu(1)NCl3 trigonal pyramids. The Cu(2)-N(2) bond length is 2.16 Å. All Cu(2)-Cl(1) bond lengths are 2.39 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded to one N(1), one N(2), and two equivalent H(1) atoms to form distorted CH2N2 tetrahedra that share a cornercorner with one Cu(2)NCl3 tetrahedra, corners with two equivalent C(1)H2N2 tetrahedra, corners with two equivalent C(2)H2N2 tetrahedra, and a cornercorner with one Cu(1)NCl3 trigonal pyramid. The C(1)-N(1) bond length is 1.51 Å. The C(1)-N(2) bond length is 1.46 Å. Both C(1)-H(1) bond lengths are 0.98 Å. In the second C site, C(2) is bonded to two equivalent N(1), one H(2), and one H(3) atom to form CH2N2 tetrahedra that share corners with two equivalent C(1)H2N2 tetrahedra, corners with two equivalent C(2)H2N2 tetrahedra, and corners with two equivalent Cu(1)NCl3 trigonal pyramids. Both C(2)-N(1) bond lengths are 1.47 Å. The C(2)-H(2) bond length is 0.97 Å. The C(2)-H(3) bond length is 0.96 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Cu(1), one C(1), and two equivalent C(2) atoms to form distorted corner-sharing NCuC3 tetrahedra. In the second N site, N(2) is bonded to one Cu(2) and three equivalent C(1) atoms to form corner-sharing NCuC3 tetrahedra. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(2) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in an L-shaped geometry to one Cu(1) and one Cu(2) atom. In the second Cl site, Cl(2) is bonded in an L-shaped geometry to two equivalent Cu(1) atoms. Linkers: 2 C1N2CN3CN1CN(C2)C3. Metal clusters: 2 Cl[Cu].Cl[Cu](Cl)Cl.Cl[Cu]Cl.[Cu]. The MOF has largest included sphere 6.17 A, density 1.67 g/cm3, surface area 3372.38 m2/g, accessible volume 0.27 cm3/g |
RUYNIK_clean | Cd2C23H8(N2O7)3CH3 crystallizes in the triclinic P1 space group. The structure consists of two 02329_fluka molecules inside a Cd2C23H8(N2O7)3 framework. In the Cd2C23H8(N2O7)3 framework, there are four inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a distorted pentagonal planar geometry to one O(1), one O(27), one O(3), one O(38), and one O(40) atom. The Cd(1)-O(1) bond length is 2.37 Å. The Cd(1)-O(27) bond length is 2.20 Å. The Cd(1)-O(3) bond length is 2.35 Å. The Cd(1)-O(38) bond length is 2.36 Å. The Cd(1)-O(40) bond length is 2.54 Å. In the second Cd site, Cd(2) is bonded to one O(1), one O(28), one O(29), one O(4), and one O(41) atom to form distorted corner-sharing CdO5 trigonal bipyramids. The Cd(2)-O(1) bond length is 2.28 Å. The Cd(2)-O(28) bond length is 2.37 Å. The Cd(2)-O(29) bond length is 2.39 Å. The Cd(2)-O(4) bond length is 2.22 Å. The Cd(2)-O(41) bond length is 2.22 Å. In the third Cd site, Cd(3) is bonded to one O(15), one O(16), one O(2), one O(29), one O(39), and one O(5) atom to form distorted CdO6 pentagonal pyramids that share a cornercorner with one Cd(4)O7 pentagonal bipyramid and a cornercorner with one Cd(2)O5 trigonal bipyramid. The Cd(3)-O(15) bond length is 2.26 Å. The Cd(3)-O(16) bond length is 2.28 Å. The Cd(3)-O(2) bond length is 2.31 Å. The Cd(3)-O(29) bond length is 2.28 Å. The Cd(3)-O(39) bond length is 2.31 Å. The Cd(3)-O(5) bond length is 2.24 Å. In the fourth Cd site, Cd(4) is bonded to one O(14), one O(17), one O(26), one O(38), one O(39), one O(40), and one O(42) atom to form distorted corner-sharing CdO7 pentagonal bipyramids. The Cd(4)-O(14) bond length is 2.32 Å. The Cd(4)-O(17) bond length is 2.23 Å. The Cd(4)-O(26) bond length is 2.25 Å. The Cd(4)-O(38) bond length is 2.61 Å. The Cd(4)-O(39) bond length is 2.38 Å. The Cd(4)-O(40) bond length is 2.33 Å. The Cd(4)-O(42) bond length is 2.32 Å. There are forty-six inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.31 Å. The C(1)-O(2) bond length is 1.22 Å. In the second C site, C(2) is bonded in a distorted water-like geometry to one C(1), one H(1), and one O(3) atom. The C(2)-H(1) bond length is 0.98 Å. The C(2)-O(3) bond length is 1.46 Å. In the third C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(4), and one O(5) atom. The C(4)-C(5) bond length is 1.49 Å. The C(4)-O(4) bond length is 1.26 Å. The C(4)-O(5) bond length is 1.23 Å. In the fourth C site, C(5) is bonded in a trigonal planar geometry to one C(10), one C(4), and one C(6) atom. The C(5)-C(10) bond length is 1.38 Å. The C(5)-C(6) bond length is 1.32 Å. In the fifth C site, C(6) is bonded in a distorted single-bond geometry to one C(5), one C(7), and one H(5) atom. The C(6)-C(7) bond length is 1.44 Å. The C(6)-H(5) bond length is 0.93 Å. In the sixth C site, C(7) is bonded in a distorted trigonal planar geometry to one C(6), one C(8), and one N(2) atom. The C(7)-C(8) bond length is 1.33 Å. The C(7)-N(2) bond length is 1.51 Å. In the seventh C site, C(8) is bonded in a trigonal planar geometry to one C(11), one C(7), and one C(9) atom. The C(8)-C(11) bond length is 1.48 Å. The C(8)-C(9) bond length is 1.44 Å. In the eighth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(10), one C(8), and one N(3) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-N(3) bond length is 1.44 Å. In the ninth C site, C(10) is bonded in a distorted single-bond geometry to one C(5), one C(9), and one H(6) atom. The C(10)-H(6) bond length is 0.93 Å. In the tenth C site, C(11) is bonded in a trigonal planar geometry to one C(12), one C(16), and one C(8) atom. The C(11)-C(12) bond length is 1.44 Å. The C(11)-C(16) bond length is 1.38 Å. In the eleventh C site, C(12) is bonded in a distorted trigonal planar geometry to one C(11), one C(13), and one N(4) atom. The C(12)-C(13) bond length is 1.37 Å. The C(12)-N(4) bond length is 1.48 Å. In the twelfth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(12), one C(14), and one H(7) atom. The C(13)-C(14) bond length is 1.38 Å. The C(13)-H(7) bond length is 0.93 Å. In the thirteenth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(17) atom. The C(14)-C(15) bond length is 1.41 Å. The C(14)-C(17) bond length is 1.51 Å. In the fourteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(14), one C(16), and one H(8) atom. The C(15)-C(16) bond length is 1.39 Å. The C(15)-H(8) bond length is 0.93 Å. In the fifteenth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(11), one C(15), and one N(5) atom. The C(16)-N(5) bond length is 1.49 Å. In the sixteenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(14), and one O(15) atom. The C(17)-O(14) bond length is 1.30 Å. The C(17)-O(15) bond length is 1.24 Å. In the seventeenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(19), one O(16), and one O(17) atom. The C(18)-C(19) bond length is 1.55 Å. The C(18)-O(16) bond length is 1.21 Å. The C(18)-O(17) bond length is 1.29 Å. In the eighteenth C site, C(19) is bonded in a trigonal planar geometry to one C(18), one C(20), and one C(24) atom. The C(19)-C(20) bond length is 1.42 Å. The C(19)-C(24) bond length is 1.32 Å. In the nineteenth C site, C(20) is bonded in a distorted single-bond geometry to one C(19), one C(21), and one H(9) atom. The C(20)-C(21) bond length is 1.33 Å. The C(20)-H(9) bond length is 0.93 Å. In the twentieth C site, C(21) is bonded in a distorted trigonal planar geometry to one C(20), one C(22), and one N(6) atom. The C(21)-C(22) bond length is 1.41 Å. The C(21)-N(6) bond length is 1.49 Å. In the twenty-first C site, C(22) is bonded in a trigonal planar geometry to one C(21), one C(23), and one C(25) atom. The C(22)-C(23) bond length is 1.37 Å. The C(22)-C(25) bond length is 1.51 Å. In the twenty-second C site, C(23) is bonded in a distorted trigonal planar geometry to one C(22), one C(24), and one N(9) atom. The C(23)-C(24) bond length is 1.44 Å. The C(23)-N(9) bond length is 1.49 Å. In the twenty-third C site, C(24) is bonded in a distorted single-bond geometry to one C(19), one C(23), and one H(10) atom. The C(24)-H(10) bond length is 0.93 Å. In the twenty-fourth C site, C(25) is bonded in a trigonal planar geometry to one C(22), one C(26), and one C(30) atom. The C(25)-C(26) bond length is 1.40 Å. The C(25)-C(30) bond length is 1.38 Å. In the twenty-fifth C site, C(26) is bonded in a distorted trigonal planar geometry to one C(25), one C(27), and one N(7) atom. The C(26)-C(27) bond length is 1.43 Å. The C(26)-N(7) bond length is 1.46 Å. In the twenty-sixth C site, C(27) is bonded in a distorted single-bond geometry to one C(26), one C(28), and one H(11) atom. The C(27)-C(28) bond length is 1.38 Å. The C(27)-H(11) bond length is 0.93 Å. In the twenty-seventh C site, C(28) is bonded in a trigonal planar geometry to one C(27), one C(29), and one C(31) atom. The C(28)-C(29) bond length is 1.34 Å. The C(28)-C(31) bond length is 1.55 Å. In the twenty-eighth C site, C(29) is bonded in a distorted trigonal planar geometry to one C(28), one C(30), and one H(12) atom. The C(29)-C(30) bond length is 1.37 Å. The C(29)-H(12) bond length is 0.93 Å. In the twenty-ninth C site, C(30) is bonded in a distorted trigonal planar geometry to one C(25), one C(29), and one N(8) atom. The C(30)-N(8) bond length is 1.45 Å. In the thirtieth C site, C(31) is bonded in a distorted bent 120 degrees geometry to one C(28), one O(26), and one O(27) atom. The C(31)-O(26) bond length is 1.24 Å. The C(31)-O(27) bond length is 1.28 Å. In the thirty-first C site, C(32) is bonded in a bent 120 degrees geometry to one C(33), one O(28), and one O(29) atom. The C(32)-C(33) bond length is 1.53 Å. The C(32)-O(28) bond length is 1.24 Å. The C(32)-O(29) bond length is 1.28 Å. In the thirty-second C site, C(33) is bonded in a trigonal planar geometry to one C(32), one C(34), and one C(38) atom. The C(33)-C(34) bond length is 1.34 Å. The C(33)-C(38) bond length is 1.40 Å. In the thirty-third C site, C(34) is bonded in a distorted single-bond geometry to one C(33), one C(35), and one H(13) atom. The C(34)-C(35) bond length is 1.40 Å. The C(34)-H(13) bond length is 0.93 Å. In the thirty-fourth C site, C(35) is bonded in a distorted trigonal planar geometry to one C(34), one C(36), and one N(12) atom. The C(35)-C(36) bond length is 1.39 Å. The C(35)-N(12) bond length is 1.46 Å. In the thirty-fifth C site, C(36) is bonded in a trigonal planar geometry to one C(35), one C(37), and one C(39) atom. The C(36)-C(37) bond length is 1.38 Å. The C(36)-C(39) bond length is 1.47 Å. In the thirty-sixth C site, C(37) is bonded in a distorted trigonal planar geometry to one C(36), one C(38), and one N(1) atom. The C(37)-C(38) bond length is 1.32 Å. The C(37)-N(1) bond length is 1.45 Å. In the thirty-seventh C site, C(38) is bonded in a distorted single-bond geometry to one C(33), one C(37), and one H(14) atom. The C(38)-H(14) bond length is 0.93 Å. In the thirty-eighth C site, C(39) is bonded in a trigonal planar geometry to one C(36), one C(40), and one C(44) atom. The C(39)-C(40) bond length is 1.40 Å. The C(39)-C(44) bond length is 1.48 Å. In the thirty-ninth C site, C(40) is bonded in a distorted single-bond geometry to one C(39) and one N(11) atom. The C(40)-N(11) bond length is 1.42 Å. In the fortieth C site, C(41) is bonded in a distorted single-bond geometry to one C(42) and one H(15) atom. The C(41)-C(42) bond length is 1.40 Å. The C(41)-H(15) bond length is 0.93 Å. In the forty-first C site, C(42) is bonded in a trigonal planar geometry to one C(41), one C(43), and one C(45) atom. The C(42)-C(43) bond length is 1.39 Å. The C(42)-C(45) bond length is 1.54 Å. In the forty-second C site, C(43) is bonded in a distorted single-bond geometry to one C(42), one C(44), and one H(16) atom. The C(43)-C(44) bond length is 1.33 Å. The C(43)-H(16) bond length is 0.93 Å. In the forty-third C site, C(44) is bonded in a distorted trigonal planar geometry to one C(39), one C(43), and one N(10) atom. The C(44)-N(10) bond length is 1.47 Å. In the forty-fourth C site, C(45) is bonded in a distorted bent 120 degrees geometry to one C(42), one O(38), and one O(39) atom. The C(45)-O(38) bond length is 1.25 Å. The C(45)-O(39) bond length is 1.23 Å. In the forty-fifth C site, C(46) is bonded in a distorted trigonal planar geometry to one O(40) and one O(41) atom. The C(46)-O(40) bond length is 1.26 Å. The C(46)-O(41) bond length is 1.27 Å. In the forty-sixth C site, C(47) is bonded in a distorted water-like geometry to one H(17) and one O(42) atom. The C(47)-H(17) bond length is 0.98 Å. The C(47)-O(42) bond length is 1.38 Å. There are twelve inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one C(37), one O(30), and one O(31) atom. The N(1)-O(30) bond length is 1.28 Å. The N(1)-O(31) bond length is 1.22 Å. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(7), one O(6), and one O(7) atom. The N(2)-O(6) bond length is 1.22 Å. The N(2)-O(7) bond length is 1.18 Å. In the third N site, N(3) is bonded in a trigonal planar geometry to one C(9), one O(8), and one O(9) atom. The N(3)-O(8) bond length is 1.26 Å. The N(3)-O(9) bond length is 1.20 Å. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one C(12), one O(10), and one O(11) atom. The N(4)-O(10) bond length is 1.15 Å. The N(4)-O(11) bond length is 1.21 Å. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one C(16), one O(12), and one O(13) atom. The N(5)-O(12) bond length is 1.23 Å. The N(5)-O(13) bond length is 1.21 Å. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one C(21), one O(18), and one O(19) atom. The N(6)-O(18) bond length is 1.15 Å. The N(6)-O(19) bond length is 1.23 Å. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one C(26), one O(22), and one O(23) atom. The N(7)-O(22) bond length is 1.26 Å. The N(7)-O(23) bond length is 1.15 Å. In the eighth N site, N(8) is bonded in a trigonal planar geometry to one C(30), one O(24), and one O(25) atom. The N(8)-O(24) bond length is 1.21 Å. The N(8)-O(25) bond length is 1.19 Å. In the ninth N site, N(9) is bonded in a trigonal planar geometry to one C(23), one O(20), and one O(21) atom. The N(9)-O(20) bond length is 1.22 Å. The N(9)-O(21) bond length is 1.18 Å. In the tenth N site, N(10) is bonded in a trigonal planar geometry to one C(44), one O(34), and one O(35) atom. The N(10)-O(34) bond length is 1.20 Å. The N(10)-O(35) bond length is 1.20 Å. In the eleventh N site, N(11) is bonded in a trigonal planar geometry to one C(40), one O(36), and one O(37) atom. The N(11)-O(36) bond length is 1.23 Å. The N(11)-O(37) bond length is 1.13 Å. In the twelfth N site, N(12) is bonded in a trigonal planar geometry to one C(35), one O(32), and one O(33) atom. The N(12)-O(32) bond length is 1.28 Å. The N(12)-O(33) bond length is 1.19 Å. There are sixteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(5) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(6) is bonded in a single-bond geometry to one C(10) atom. In the fourth H site, H(7) is bonded in a single-bond geometry to one C(13) atom. In the fifth H site, H(8) is bonded in a single-bond geometry to one C(15) atom. In the sixth H site, H(9) is bonded in a single-bond geometry to one C(20) atom. In the seventh H site, H(10) is bonded in a single-bond geometry to one C(24) atom. In the eighth H site, H(11) is bonded in a single-bond geometry to one C(27) atom. In the ninth H site, H(12) is bonded in a single-bond geometry to one C(29) atom. In the tenth H site, H(13) is bonded in a single-bond geometry to one C(34) atom. In the eleventh H site, H(14) is bonded in a single-bond geometry to one C(38) atom. In the twelfth H site, H(15) is bonded in a single-bond geometry to one C(41) atom. In the thirteenth H site, H(16) is bonded in a single-bond geometry to one C(43) atom. In the fourteenth H site, H(17) is bonded in a single-bond geometry to one C(47) atom. In the fifteenth H site, H(21) is bonded in a single-bond geometry to one O(3) atom. The H(21)-O(3) bond length is 0.93 Å. In the sixteenth H site, H(22) is bonded in a single-bond geometry to one O(42) atom. The H(22)-O(42) bond length is 0.93 Å. There are forty-two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Cd(1), one Cd(2), and one C(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Cd(3) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cd(1), one C(2), and one H(21) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Cd(2) and one C(4) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Cd(3) and one C(4) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one N(2) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one N(2) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one N(3) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one N(3) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one N(4) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one N(4) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one N(5) atom. In the thirteenth O site, O(13) is bonded in a single-bond geometry to one N(5) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one Cd(4) and one C(17) atom. In the fifteenth O site, O(15) is bonded in a water-like geometry to one Cd(3) and one C(17) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 150 degrees geometry to one Cd(3) and one C(18) atom. In the seventeenth O site, O(17) is bonded in a bent 120 degrees geometry to one Cd(4) and one C(18) atom. In the eighteenth O site, O(18) is bonded in a single-bond geometry to one N(6) atom. In the nineteenth O site, O(19) is bonded in a single-bond geometry to one N(6) atom. In the twentieth O site, O(20) is bonded in a single-bond geometry to one N(9) atom. In the twenty-first O site, O(21) is bonded in a single-bond geometry to one N(9) atom. In the twenty-second O site, O(22) is bonded in a single-bond geometry to one N(7) atom. In the twenty-third O site, O(23) is bonded in a single-bond geometry to one N(7) atom. In the twenty-fourth O site, O(24) is bonded in a single-bond geometry to one N(8) atom. In the twenty-fifth O site, O(25) is bonded in a single-bond geometry to one N(8) atom. In the twenty-sixth O site, O(26) is bonded in a bent 120 degrees geometry to one Cd(4) and one C(31) atom. In the twenty-seventh O site, O(27) is bonded in a bent 150 degrees geometry to one Cd(1) and one C(31) atom. In the twenty-eighth O site, O(28) is bonded in a distorted single-bond geometry to one Cd(2) and one C(32) atom. In the twenty-ninth O site, O(29) is bonded in a 3-coordinate geometry to one Cd(2), one Cd(3), and one C(32) atom. In the thirtieth O site, O(30) is bonded in a single-bond geometry to one N(1) atom. In the thirty-first O site, O(31) is bonded in a single-bond geometry to one N(1) atom. In the thirty-second O site, O(32) is bonded in a single-bond geometry to one N(12) atom. In the thirty-third O site, O(33) is bonded in a single-bond geometry to one N(12) atom. In the thirty-fourth O site, O(34) is bonded in a single-bond geometry to one N(10) atom. In the thirty-fifth O site, O(35) is bonded in a single-bond geometry to one N(10) atom. In the thirty-sixth O site, O(36) is bonded in a single-bond geometry to one N(11) atom. In the thirty-seventh O site, O(37) is bonded in a single-bond geometry to one N(11) atom. In the thirty-eighth O site, O(38) is bonded in a distorted single-bond geometry to one Cd(1), one Cd(4), and one C(45) atom. In the thirty-ninth O site, O(39) is bonded in a 3-coordinate geometry to one Cd(3), one Cd(4), and one C(45) atom. In the fortieth O site, O(40) is bonded in a 3-coordinate geometry to one Cd(1), one Cd(4), and one C(46) atom. In the forty-first O site, O(41) is bonded in a bent 120 degrees geometry to one Cd(2) and one C(46) atom. In the forty-second O site, O(42) is bonded in a distorted trigonal planar geometry to one Cd(4), one C(47), and one H(22) atom. Linkers: 3 [O]C(=O)c1cc([N+](=O)[O-])c(-c2c([N+](=O)[O-])cc(C([O])=O)cc2[N+](=O)[O-])c([N+](=O)[O-])c1 ,2 C[C@H](O)C([O])=O. Metal clusters: 4 [Cd]. The MOF has largest included sphere 5.72 A, density 1.35 g/cm3, surface area 3541.49 m2/g, accessible volume 0.31 cm3/g |
PENNIH_clean | Co2C35N3H16O11 crystallizes in the tetragonal I-42d space group. Co(1) is bonded to one N(1), one O(1), one O(2), one O(3), one O(4), and one O(6) atom to form corner-sharing CoNO5 octahedra. The corner-sharing octahedral tilt angles are 69°. The Co(1)-N(1) bond length is 2.13 Å. The Co(1)-O(1) bond length is 2.12 Å. The Co(1)-O(2) bond length is 2.20 Å. The Co(1)-O(3) bond length is 1.98 Å. The Co(1)-O(4) bond length is 2.00 Å. The Co(1)-O(6) bond length is 2.18 Å. There are eighteen inequivalent C sites. In the first C site, C(18) is bonded in a single-bond geometry to one N(2) atom. The C(18)-N(2) bond length is 1.43 Å. In the second C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(8)-C(1) bond length is 1.47 Å. The C(8)-O(1) bond length is 1.29 Å. The C(8)-O(2) bond length is 1.27 Å. In the third C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(3), and one O(4) atom. The C(9)-C(4) bond length is 1.49 Å. The C(9)-O(3) bond length is 1.22 Å. The C(9)-O(4) bond length is 1.28 Å. In the fourth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(11), one N(1), and one H(4) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-N(1) bond length is 1.39 Å. The C(10)-H(4) bond length is 0.95 Å. In the fifth C site, C(3) is bonded in a distorted single-bond geometry to one C(1), one C(4), and one H(1) atom. The C(3)-C(1) bond length is 1.36 Å. The C(3)-C(4) bond length is 1.42 Å. The C(3)-H(1) bond length is 0.95 Å. In the sixth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(9) atom. The C(4)-C(5) bond length is 1.41 Å. In the seventh C site, C(5) is bonded in a distorted single-bond geometry to one C(4), one C(6), and one H(2) atom. The C(5)-C(6) bond length is 1.36 Å. The C(5)-H(2) bond length is 0.95 Å. In the eighth C site, C(6) is bonded in a trigonal planar geometry to one C(2), one C(5), and one C(7) atom. The C(6)-C(2) bond length is 1.46 Å. The C(6)-C(7) bond length is 1.38 Å. In the ninth C site, C(7) is bonded in a distorted single-bond geometry to one C(1), one C(6), and one H(3) atom. The C(7)-C(1) bond length is 1.38 Å. The C(7)-H(3) bond length is 0.95 Å. In the tenth C site, C(11) is bonded in a distorted trigonal planar geometry to one C(10), one C(12), and one H(5) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-H(5) bond length is 0.95 Å. In the eleventh C site, C(12) is bonded in a distorted single-bond geometry to one C(11) and one H(6) atom. The C(12)-H(6) bond length is 0.95 Å. In the twelfth C site, C(13) is bonded in a distorted single-bond geometry to one C(14) and one H(7) atom. The C(13)-C(14) bond length is 1.39 Å. The C(13)-H(7) bond length is 0.95 Å. In the thirteenth C site, C(14) is bonded in a 3-coordinate geometry to one C(13), one N(1), and one H(8) atom. The C(14)-N(1) bond length is 1.39 Å. The C(14)-H(8) bond length is 0.95 Å. In the fourteenth C site, C(15) is bonded in a 5-coordinate geometry to one C(15), one C(16), one C(17), one N(2), and one O(6) atom. The C(15)-C(15) bond length is 1.26 Å. The C(15)-C(16) bond length is 1.53 Å. The C(15)-C(17) bond length is 1.33 Å. The C(15)-N(2) bond length is 1.41 Å. The C(15)-O(6) bond length is 1.20 Å. In the fifteenth C site, C(16) is bonded in a 2-coordinate geometry to one C(15) and one C(17) atom. The C(16)-C(17) bond length is 0.97 Å. In the sixteenth C site, C(17) is bonded in a 3-coordinate geometry to one C(15), one C(16), and one N(2) atom. The C(17)-N(2) bond length is 1.45 Å. In the seventeenth C site, C(1) is bonded in a trigonal planar geometry to one C(3), one C(7), and one C(8) atom. In the eighteenth C site, C(2) is bonded in a distorted trigonal planar geometry to one C(2), one C(6), and one O(5) atom. The C(2)-C(2) bond length is 1.21 Å. The C(2)-O(5) bond length is 1.47 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Co(1), one C(10), and one C(14) atom. In the second N site, N(2) is bonded in a 5-coordinate geometry to one C(18), two equivalent C(15), and two equivalent C(17) atoms. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(11) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(12) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(13) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(14) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in an L-shaped geometry to one Co(1) and one C(8) atom. In the second O site, O(2) is bonded in an L-shaped geometry to one Co(1) and one C(8) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Co(1) and one C(9) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Co(1) and one C(9) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one C(2) atom. In the sixth O site, O(6) is bonded in a distorted tetrahedral geometry to two equivalent Co(1) and two equivalent C(15) atoms. Linkers: 8 [O][C]([C]([O])c1cc(C([O])=O)cc(C([O])=O)c1)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 16 [Co]. The MOF has largest included sphere 6.36 A, density 1.08 g/cm3, surface area 4178.23 m2/g, accessible volume 0.46 cm3/g |
UMOVID_clean | CuC21H13O5 crystallizes in the trigonal R-3m space group. Cu(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Cu(1)-O(1) bond lengths are 1.95 Å. Both Cu(1)-O(2) bond lengths are 1.95 Å. There are twelve inequivalent C sites. In the first C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(8) atom. The C(5)-C(4) bond length is 1.39 Å. The C(5)-C(6) bond length is 1.38 Å. The C(5)-C(8) bond length is 1.47 Å. In the second C site, C(6) is bonded in a distorted single-bond geometry to one C(5) and one H(3) atom. The C(6)-H(3) bond length is 0.93 Å. In the third C site, C(7) is bonded in a distorted single-bond geometry to one C(2) and one H(4) atom. The C(7)-C(2) bond length is 1.34 Å. The C(7)-H(4) bond length is 0.93 Å. In the fourth C site, C(8) is bonded in a trigonal planar geometry to one C(11), one C(5), and one C(9) atom. The C(8)-C(11) bond length is 1.36 Å. The C(8)-C(9) bond length is 1.42 Å. In the fifth C site, C(9) is bonded in a distorted single-bond geometry to one C(10), one C(8), and one H(5) atom. The C(9)-C(10) bond length is 1.40 Å. The C(9)-H(5) bond length is 0.93 Å. In the sixth C site, C(10) is bonded in a trigonal planar geometry to one C(10) and two equivalent C(9) atoms. The C(10)-C(10) bond length is 1.46 Å. In the seventh C site, C(11) is bonded in a single-bond geometry to two equivalent C(8) and one O(3) atom. The C(11)-O(3) bond length is 1.42 Å. In the eighth C site, C(12) is bonded in a tetrahedral geometry to three equivalent H(6,7) and one O(3) atom. All C(12)-H(6,7) bond lengths are 0.96 Å. The C(12)-O(3) bond length is 1.40 Å. In the ninth C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.48 Å. The C(1)-O(1) bond length is 1.24 Å. The C(1)-O(2) bond length is 1.25 Å. In the tenth C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.35 Å. In the eleventh C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.36 Å. The C(3)-H(1) bond length is 0.93 Å. In the twelfth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(3), one C(5), and one H(2) atom. The C(4)-H(2) bond length is 0.93 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(6,7) is bonded in a single-bond geometry to one C(12) atom. There are three inequivalent O sites. In the first O site, O(3) is bonded in a water-like geometry to one C(11) and one C(12) atom. In the second O site, O(1) is bonded in a distorted single-bond geometry to one Cu(1) and one C(1) atom. In the third O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(1) atom. Linkers: 10 COc1c(-c2ccc(C([O])=O)cc2)cc(-c2cc(-c3ccc(C([O])=O)cc3)c(OC)c(-c3ccc(C([O])=O)cc3)c2)cc1-c1ccc(C([O])=O)cc1. Metal clusters: 9 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: nbo. The MOF has largest included sphere 12.08 A, density 0.50 g/cm3, surface area 4341.90 m2/g, accessible volume 1.58 cm3/g |
JODFOZ_clean | CoC16H11(NO2)2(C4H3)3 is Indium-derived structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of twelve isobutylene molecules and four CoC16H11(NO2)2 clusters. In each CoC16H11(NO2)2 cluster, Co(1) is bonded in a 6-coordinate geometry to one N(1), one N(2), one O(1), one O(2), one O(3), and one O(4) atom. The Co(1)-N(1) bond length is 2.06 Å. The Co(1)-N(2) bond length is 2.08 Å. The Co(1)-O(1) bond length is 2.37 Å. The Co(1)-O(2) bond length is 2.20 Å. The Co(1)-O(3) bond length is 2.07 Å. The Co(1)-O(4) bond length is 2.07 Å. There are sixteen inequivalent C sites. In the first C site, C(27) is bonded in a distorted single-bond geometry to one C(4) and one H(14) atom. The C(27)-C(4) bond length is 1.38 Å. The C(27)-H(14) bond length is 0.94 Å. In the second C site, C(1) is bonded in a distorted single-bond geometry to one C(5) and one H(11) atom. The C(1)-C(5) bond length is 1.37 Å. The C(1)-H(11) bond length is 0.94 Å. In the third C site, C(4) is bonded in a trigonal planar geometry to one C(14), one C(24), and one C(27) atom. The C(4)-C(14) bond length is 1.48 Å. The C(4)-C(24) bond length is 1.36 Å. In the fourth C site, C(5) is bonded in a trigonal planar geometry to one C(1), one C(12), and one C(26) atom. The C(5)-C(12) bond length is 1.39 Å. The C(5)-C(26) bond length is 1.50 Å. In the fifth C site, C(6) is bonded in a distorted single-bond geometry to one C(20), one C(21), and one H(15) atom. The C(6)-C(20) bond length is 1.37 Å. The C(6)-C(21) bond length is 1.39 Å. The C(6)-H(15) bond length is 0.94 Å. In the sixth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(19) atom. The C(11)-N(2) bond length is 1.36 Å. The C(11)-H(19) bond length is 0.94 Å. In the seventh C site, C(12) is bonded in a distorted single-bond geometry to one C(5) and one H(17) atom. The C(12)-H(17) bond length is 0.94 Å. In the eighth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(2), and one O(4) atom. The C(14)-O(2) bond length is 1.26 Å. The C(14)-O(4) bond length is 1.28 Å. In the ninth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(2) atom. The C(18)-N(2) bond length is 1.35 Å. The C(18)-H(2) bond length is 0.94 Å. In the tenth C site, C(19) is bonded in a distorted single-bond geometry to one C(20) and one H(16) atom. The C(19)-C(20) bond length is 1.49 Å. The C(19)-H(16) bond length is 0.94 Å. In the eleventh C site, C(20) is bonded in a trigonal planar geometry to one C(19), one C(23), and one C(6) atom. The C(20)-C(23) bond length is 1.38 Å. In the twelfth C site, C(21) is bonded in a 3-coordinate geometry to one C(6), one N(1), and one H(7) atom. The C(21)-N(1) bond length is 1.33 Å. The C(21)-H(7) bond length is 0.94 Å. In the thirteenth C site, C(22) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(20) atom. The C(22)-N(1) bond length is 1.34 Å. The C(22)-H(20) bond length is 0.94 Å. In the fourteenth C site, C(23) is bonded in a distorted single-bond geometry to one C(20) and one H(5) atom. The C(23)-H(5) bond length is 0.94 Å. In the fifteenth C site, C(24) is bonded in a distorted single-bond geometry to one C(4) and one H(3) atom. The C(24)-H(3) bond length is 0.94 Å. In the sixteenth C site, C(26) is bonded in a bent 120 degrees geometry to one C(5), one O(1), and one O(3) atom. The C(26)-O(1) bond length is 1.25 Å. The C(26)-O(3) bond length is 1.25 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Co(1), one C(21), and one C(22) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Co(1), one C(11), and one C(18) atom. There are eleven inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(18) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(24) atom. In the third H site, H(5) is bonded in a single-bond geometry to one C(23) atom. In the fourth H site, H(7) is bonded in a single-bond geometry to one C(21) atom. In the fifth H site, H(11) is bonded in a single-bond geometry to one C(1) atom. In the sixth H site, H(14) is bonded in a single-bond geometry to one C(27) atom. In the seventh H site, H(15) is bonded in a single-bond geometry to one C(6) atom. In the eighth H site, H(16) is bonded in a single-bond geometry to one C(19) atom. In the ninth H site, H(17) is bonded in a single-bond geometry to one C(12) atom. In the tenth H site, H(19) is bonded in a single-bond geometry to one C(11) atom. In the eleventh H site, H(20) is bonded in a single-bond geometry to one C(22) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Co(1) and one C(26) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Co(1) and one C(14) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one Co(1) and one C(26) atom. In the fourth O site, O(4) is bonded in an L-shaped geometry to one Co(1) and one C(14) atom. Linkers: 4 [O]C(=O)c1ccc(/C=C/c2ccncc2)cc1 ,1 O=[C]c1ccc(/C=C/c2ccncc2)cc1. Metal clusters: 2 [C]1O[Co]2(O1)O[C]O2. The MOF has largest included sphere 4.69 A, density 1.20 g/cm3, surface area 4917.96 m2/g, accessible volume 0.32 cm3/g |
QIDDAI02_clean | CdH8(C2N)4(C7H4F2)4 is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen C7H4F2 clusters and four CdH8(C2N)4 clusters. In each C7H4F2 cluster, there are seven inequivalent C sites. In the first C site, C(3) is bonded in a distorted single-bond geometry to one C(5) and one H(3) atom. The C(3)-C(5) bond length is 1.39 Å. The C(3)-H(3) bond length is 0.95 Å. In the second C site, C(5) is bonded in a trigonal planar geometry to one C(3), one C(4), and one C(6) atom. The C(5)-C(4) bond length is 1.39 Å. The C(5)-C(6) bond length is 1.52 Å. In the third C site, C(6) is bonded in a water-like geometry to one C(5), one C(7), one H(5), and one H(6) atom. The C(6)-C(7) bond length is 1.51 Å. The C(6)-H(5) bond length is 0.99 Å. The C(6)-H(6) bond length is 0.99 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(5) and one H(4) atom. The C(4)-H(4) bond length is 0.95 Å. In the fifth C site, C(7) is bonded in a trigonal planar geometry to one C(6), one C(8), and one C(9) atom. The C(7)-C(8) bond length is 1.39 Å. The C(7)-C(9) bond length is 1.39 Å. In the sixth C site, C(8) is bonded in a distorted single-bond geometry to one C(7) and one F(1) atom. The C(8)-F(1) bond length is 1.35 Å. In the seventh C site, C(9) is bonded in a distorted single-bond geometry to one C(7) and one F(2) atom. The C(9)-F(2) bond length is 1.35 Å. There are four inequivalent H sites. In the first H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(5) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(6) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one C(8) atom. In the second F site, F(2) is bonded in a single-bond geometry to one C(9) atom. In each CdH8(C2N)4 cluster, Cd(1) is bonded in a square co-planar geometry to two equivalent N(1) and two equivalent N(2) atoms. Both Cd(1)-N(1) bond lengths are 2.35 Å. Both Cd(1)-N(2) bond lengths are 2.38 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.34 Å. The C(1)-H(1) bond length is 0.95 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(2) atom. The C(2)-N(1) bond length is 1.34 Å. The C(2)-H(2) bond length is 0.95 Å. In the third C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(7) atom. The C(10)-N(2) bond length is 1.33 Å. The C(10)-H(7) bond length is 0.95 Å. In the fourth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(8) atom. The C(11)-N(2) bond length is 1.34 Å. The C(11)-H(8) bond length is 0.95 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cd(1), one C(1), and one C(2) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cd(1), one C(10), and one C(11) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(7) is bonded in a single-bond geometry to one C(10) atom. In the fourth H site, H(8) is bonded in a single-bond geometry to one C(11) atom. Linkers: 4 Fc1c(F)c(Cc2ccncc2)c(F)c(F)c1Cc1c[c]ncc1 ,4 Fc1c(F)c(Cc2ccncc2)c(F)c(F)c1Cc1ccncc1. Metal clusters: 2 [Cd]. The MOF has largest included sphere 5.04 A, density 1.04 g/cm3, surface area 4602.53 m2/g, accessible volume 0.47 cm3/g |
MEFZUU_manual | Mn96C832N64H320O256Cl49 crystallizes in the triclinic P1 space group. There are seventeen inequivalent Mn sites. In the first Mn site, Mn(1,25) is bonded in a square pyramidal geometry to one N(1,2,3,4,12,18,19,42,43,44,49,52,58,59,60); one N(10,11,17,20,25,26,27,33,34,35,36,41,50,51,57); one N(14,16,21,23,29,30,32,37,38,39,40,45,54,56,61); one N(5,6,7,8,15,22,24,46,47,48,53,55,62,63,64); and one Cl(5,6,7,8,14,19,20,34,35,36,41,42,47,48,49) atom. The Mn(1,25)-N(1,2,3,4,12,18,19,42,43,44,49,52,58,59,60) bond length is 2.01 Å. The Mn(1,25)-N(10,11,17,20,25,26,27,33,34,35,36,41,50,51,57) bond length is 2.01 Å. The Mn(1,25)-N(14,16,21,23,29,30,32,37,38,39,40,45,54,56,61) bond length is 2.01 Å. The Mn(1,25)-N(5,6,7,8,15,22,24,46,47,48,53,55,62,63,64) bond length is 2.01 Å. The Mn(1,25)-Cl(5,6,7,8,14,19,20,34,35,36,41,42,47,48,49) bond length is 2.45 Å. In the second Mn site, Mn(2,37) is bonded in a square pyramidal geometry to one N(1,2,3,4,12,18,19,42,43,44,49,52,58,59,60); one N(10,11,17,20,25,26,27,33,34,35,36,41,50,51,57); one N(14,16,21,23,29,30,32,37,38,39,40,45,54,56,61); one N(5,6,7,8,15,22,24,46,47,48,53,55,62,63,64); and one Cl(5,6,7,8,14,19,20,34,35,36,41,42,47,48,49) atom. The Mn(2,37)-N(1,2,3,4,12,18,19,42,43,44,49,52,58,59,60) bond length is 2.01 Å. The Mn(2,37)-N(10,11,17,20,25,26,27,33,34,35,36,41,50,51,57) bond length is 2.01 Å. The Mn(2,37)-N(14,16,21,23,29,30,32,37,38,39,40,45,54,56,61) bond length is 2.01 Å. The Mn(2,37)-N(5,6,7,8,15,22,24,46,47,48,53,55,62,63,64) bond length is 2.01 Å. The Mn(2,37)-Cl(5,6,7,8,14,19,20,34,35,36,41,42,47,48,49) bond length is 2.45 Å. In the third Mn site, Mn(3,4,15,16,27,28,39,40,51,52,63,64,75,76,87,88) is bonded in a square co-planar geometry to four equivalent O(1,9,17,25,41,45,57,61,65,81,85,109,117,121,141,161,165,177,181,185,201,205,217,225,241,249) atoms. All Mn(3,4,15,16,27,28,39,40,51,52,63,64,75,76,87,88)-O(1,9,17,25,41,45,57,61,65,81,85,109,117,121,141,161,165,177,181,185,201,205,217,225,241,249) bond lengths are 2.14 Å. In the fourth Mn site, Mn(5,7,42,44,54,65,78,89) is bonded in an L-shaped geometry to two equivalent O(2,10,18,26,110,118,126,158,162,186,222,226,250) atoms. Both Mn(5,7,42,44,54,65,78,89)-O(2,10,18,26,110,118,126,158,162,186,222,226,250) bond lengths are 2.06 Å. In the fifth Mn site, Mn(6,17,18,19,20,29,30,31,32,41,56,66,67,68,77,79,80,91) is bonded in an L-shaped geometry to one O(30,34,38,50,54,74,78,90,94,98,150,170,174,190,194,210,214,234) and one O(6,42,62,70,82,178,202,242) atom. The Mn(6,17,18,19,20,29,30,31,32,41,56,66,67,68,77,79,80,91)-O(30,34,38,50,54,74,78,90,94,98,150,170,174,190,194,210,214,234) bond length is 2.06 Å. The Mn(6,17,18,19,20,29,30,31,32,41,56,66,67,68,77,79,80,91)-O(6,42,62,70,82,178,202,242) bond length is 2.06 Å. In the sixth Mn site, Mn(8,43,53,55,90,92) is bonded in an L-shaped geometry to two equivalent O(14,22,106,114,130,138,146,154,238,246,254) atoms. Both Mn(8,43,53,55,90,92)-O(14,22,106,114,130,138,146,154,238,246,254) bond lengths are 2.06 Å. In the seventh Mn site, Mn(9,10,11,12,21,22,23,24,33,34,35,36,45,46,47,48,57,58,59,60,69,70,71,72,81,82,83,84,93,94,95,96) is bonded in a distorted trigonal bipyramidal geometry to two equivalent O(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91,95,99,103,107,111,115,119,123,127,131,135,139,143,147,151,155,159,163,167,171,175,179,183,187,191,195,199,203,207,211,215,219,223,227,231,235,239,243,247,251,255); two equivalent O(4,8,12,20,28,32,36,40,44,52,60,64,72,76,80,84,92,96,100,104,108,112,116,124,128,132,136,140,148,156,160,164,168,172,180,188,192,200,204,208,212,220,224,228,232,236,240,244,252,256); and one Cl(1,2,3,4,9,10,11,12,15,16,17,18,21,22,23,24,26,27,28,29,30,31,32,33,37,38,39,40,43,44,45,46) atom. Both Mn(9,10,11,12,21,22,23,24,33,34,35,36,45,46,47,48,57,58,59,60,69,70,71,72,81,82,83,84,93,94,95,96)-O(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91,95,99,103,107,111,115,119,123,127,131,135,139,143,147,151,155,159,163,167,171,175,179,183,187,191,195,199,203,207,211,215,219,223,227,231,235,239,243,247,251,255) bond lengths are 2.11 Å. Both Mn(9,10,11,12,21,22,23,24,33,34,35,36,45,46,47,48,57,58,59,60,69,70,71,72,81,82,83,84,93,94,95,96)-O(4,8,12,20,28,32,36,40,44,52,60,64,72,76,80,84,92,96,100,104,108,112,116,124,128,132,136,140,148,156,160,164,168,172,180,188,192,200,204,208,212,220,224,228,232,236,240,244,252,256) bond lengths are 2.13 Å. The Mn(9,10,11,12,21,22,23,24,33,34,35,36,45,46,47,48,57,58,59,60,69,70,71,72,81,82,83,84,93,94,95,96)-Cl(1,2,3,4,9,10,11,12,15,16,17,18,21,22,23,24,26,27,28,29,30,31,32,33,37,38,39,40,43,44,45,46) bond length is 2.34 Å. In the eighth Mn site, Mn(13) is bonded in an octahedral geometry to two equivalent N(13,31); two equivalent N(9,28); and two equivalent Cl(13,25) atoms. Both Mn(13)-N(13,31) bond lengths are 2.01 Å. Both Mn(13)-N(9,28) bond lengths are 2.01 Å. Both Mn(13)-Cl(13,25) bond lengths are 2.45 Å. In the ninth Mn site, Mn(14) is bonded in a square pyramidal geometry to one N(1,2,3,4,12,18,19,42,43,44,49,52,58,59,60); one N(10,11,17,20,25,26,27,33,34,35,36,41,50,51,57); one N(14,16,21,23,29,30,32,37,38,39,40,45,54,56,61); one N(5,6,7,8,15,22,24,46,47,48,53,55,62,63,64); and one Cl(5,6,7,8,14,19,20,34,35,36,41,42,47,48,49) atom. The Mn(14)-N(1,2,3,4,12,18,19,42,43,44,49,52,58,59,60) bond length is 2.01 Å. The Mn(14)-N(10,11,17,20,25,26,27,33,34,35,36,41,50,51,57) bond length is 2.01 Å. The Mn(14)-N(14,16,21,23,29,30,32,37,38,39,40,45,54,56,61) bond length is 2.01 Å. The Mn(14)-N(5,6,7,8,15,22,24,46,47,48,53,55,62,63,64) bond length is 2.01 Å. The Mn(14)-Cl(5,6,7,8,14,19,20,34,35,36,41,42,47,48,49) bond length is 2.45 Å. In the tenth Mn site, Mn(26) is bonded in a square pyramidal geometry to one N(1,2,3,4,12,18,19,42,43,44,49,52,58,59,60); one N(10,11,17,20,25,26,27,33,34,35,36,41,50,51,57); one N(14,16,21,23,29,30,32,37,38,39,40,45,54,56,61); one N(5,6,7,8,15,22,24,46,47,48,53,55,62,63,64); and one Cl(5,6,7,8,14,19,20,34,35,36,41,42,47,48,49) atom. The Mn(26)-N(1,2,3,4,12,18,19,42,43,44,49,52,58,59,60) bond length is 2.01 Å. The Mn(26)-N(10,11,17,20,25,26,27,33,34,35,36,41,50,51,57) bond length is 2.01 Å. The Mn(26)-N(14,16,21,23,29,30,32,37,38,39,40,45,54,56,61) bond length is 2.01 Å. The Mn(26)-N(5,6,7,8,15,22,24,46,47,48,53,55,62,63,64) bond length is 2.01 Å. The Mn(26)-Cl(5,6,7,8,14,19,20,34,35,36,41,42,47,48,49) bond length is 2.45 Å. In the eleventh Mn site, Mn(38) is bonded in a square pyramidal geometry to one N(1,2,3,4,12,18,19,42,43,44,49,52,58,59,60); one N(10,11,17,20,25,26,27,33,34,35,36,41,50,51,57); one N(14,16,21,23,29,30,32,37,38,39,40,45,54,56,61); one N(5,6,7,8,15,22,24,46,47,48,53,55,62,63,64); and one Cl(5,6,7,8,14,19,20,34,35,36,41,42,47,48,49) atom. The Mn(38)-N(1,2,3,4,12,18,19,42,43,44,49,52,58,59,60) bond length is 2.01 Å. The Mn(38)-N(10,11,17,20,25,26,27,33,34,35,36,41,50,51,57) bond length is 2.01 Å. The Mn(38)-N(14,16,21,23,29,30,32,37,38,39,40,45,54,56,61) bond length is 2.01 Å. The Mn(38)-N(5,6,7,8,15,22,24,46,47,48,53,55,62,63,64) bond length is 2.01 Å. The Mn(38)-Cl(5,6,7,8,14,19,20,34,35,36,41,42,47,48,49) bond length is 2.45 Å. In the twelfth Mn site, Mn(49,61) is bonded in a square pyramidal geometry to one N(1,2,3,4,12,18,19,42,43,44,49,52,58,59,60); one N(10,11,17,20,25,26,27,33,34,35,36,41,50,51,57); one N(14,16,21,23,29,30,32,37,38,39,40,45,54,56,61); one N(5,6,7,8,15,22,24,46,47,48,53,55,62,63,64); and one Cl(5,6,7,8,14,19,20,34,35,36,41,42,47,48,49) atom. The Mn(49,61)-N(1,2,3,4,12,18,19,42,43,44,49,52,58,59,60) bond length is 2.01 Å. The Mn(49,61)-N(10,11,17,20,25,26,27,33,34,35,36,41,50,51,57) bond length is 2.01 Å. The Mn(49,61)-N(14,16,21,23,29,30,32,37,38,39,40,45,54,56,61) bond length is 2.01 Å. The Mn(49,61)-N(5,6,7,8,15,22,24,46,47,48,53,55,62,63,64) bond length is 2.01 Å. The Mn(49,61)-Cl(5,6,7,8,14,19,20,34,35,36,41,42,47,48,49) bond length is 2.45 Å. In the thirteenth Mn site, Mn(50,74) is bonded in a square pyramidal geometry to one N(1,2,3,4,12,18,19,42,43,44,49,52,58,59,60); one N(10,11,17,20,25,26,27,33,34,35,36,41,50,51,57); one N(14,16,21,23,29,30,32,37,38,39,40,45,54,56,61); one N(5,6,7,8,15,22,24,46,47,48,53,55,62,63,64); and one Cl(5,6,7,8,14,19,20,34,35,36,41,42,47,48,49) atom. The Mn(50,74)-N(1,2,3,4,12,18,19,42,43,44,49,52,58,59,60) bond length is 2.01 Å. The Mn(50,74)-N(10,11,17,20,25,26,27,33,34,35,36,41,50,51,57) bond length is 2.01 Å. The Mn(50,74)-N(14,16,21,23,29,30,32,37,38,39,40,45,54,56,61) bond length is 2.01 Å. The Mn(50,74)-N(5,6,7,8,15,22,24,46,47,48,53,55,62,63,64) bond length is 2.01 Å. The Mn(50,74)-Cl(5,6,7,8,14,19,20,34,35,36,41,42,47,48,49) bond length is 2.45 Å. In the fourteenth Mn site, Mn(62) is bonded in a square pyramidal geometry to one N(1,2,3,4,12,18,19,42,43,44,49,52,58,59,60); one N(10,11,17,20,25,26,27,33,34,35,36,41,50,51,57); one N(14,16,21,23,29,30,32,37,38,39,40,45,54,56,61); one N(5,6,7,8,15,22,24,46,47,48,53,55,62,63,64); and one Cl(5,6,7,8,14,19,20,34,35,36,41,42,47,48,49) atom. The Mn(62)-N(1,2,3,4,12,18,19,42,43,44,49,52,58,59,60) bond length is 2.01 Å. The Mn(62)-N(10,11,17,20,25,26,27,33,34,35,36,41,50,51,57) bond length is 2.01 Å. The Mn(62)-N(14,16,21,23,29,30,32,37,38,39,40,45,54,56,61) bond length is 2.01 Å. The Mn(62)-N(5,6,7,8,15,22,24,46,47,48,53,55,62,63,64) bond length is 2.01 Å. The Mn(62)-Cl(5,6,7,8,14,19,20,34,35,36,41,42,47,48,49) bond length is 2.45 Å. In the fifteenth Mn site, Mn(73) is bonded in a square pyramidal geometry to one N(1,2,3,4,12,18,19,42,43,44,49,52,58,59,60); one N(10,11,17,20,25,26,27,33,34,35,36,41,50,51,57); one N(14,16,21,23,29,30,32,37,38,39,40,45,54,56,61); one N(5,6,7,8,15,22,24,46,47,48,53,55,62,63,64); and one Cl(5,6,7,8,14,19,20,34,35,36,41,42,47,48,49) atom. The Mn(73)-N(1,2,3,4,12,18,19,42,43,44,49,52,58,59,60) bond length is 2.01 Å. The Mn(73)-N(10,11,17,20,25,26,27,33,34,35,36,41,50,51,57) bond length is 2.01 Å. The Mn(73)-N(14,16,21,23,29,30,32,37,38,39,40,45,54,56,61) bond length is 2.01 Å. The Mn(73)-N(5,6,7,8,15,22,24,46,47,48,53,55,62,63,64) bond length is 2.01 Å. The Mn(73)-Cl(5,6,7,8,14,19,20,34,35,36,41,42,47,48,49) bond length is 2.45 Å. In the sixteenth Mn site, Mn(85) is bonded in a square pyramidal geometry to one N(1,2,3,4,12,18,19,42,43,44,49,52,58,59,60); one N(10,11,17,20,25,26,27,33,34,35,36,41,50,51,57); one N(14,16,21,23,29,30,32,37,38,39,40,45,54,56,61); one N(5,6,7,8,15,22,24,46,47,48,53,55,62,63,64); and one Cl(5,6,7,8,14,19,20,34,35,36,41,42,47,48,49) atom. The Mn(85)-N(1,2,3,4,12,18,19,42,43,44,49,52,58,59,60) bond length is 2.01 Å. The Mn(85)-N(10,11,17,20,25,26,27,33,34,35,36,41,50,51,57) bond length is 2.01 Å. The Mn(85)-N(14,16,21,23,29,30,32,37,38,39,40,45,54,56,61) bond length is 2.01 Å. The Mn(85)-N(5,6,7,8,15,22,24,46,47,48,53,55,62,63,64) bond length is 2.01 Å. The Mn(85)-Cl(5,6,7,8,14,19,20,34,35,36,41,42,47,48,49) bond length is 2.45 Å. In the seventeenth Mn site, Mn(86) is bonded in a square pyramidal geometry to one N(1,2,3,4,12,18,19,42,43,44,49,52,58,59,60); one N(10,11,17,20,25,26,27,33,34,35,36,41,50,51,57); one N(14,16,21,23,29,30,32,37,38,39,40,45,54,56,61); one N(5,6,7,8,15,22,24,46,47,48,53,55,62,63,64); and one Cl(5,6,7,8,14,19,20,34,35,36,41,42,47,48,49) atom. The Mn(86)-N(1,2,3,4,12,18,19,42,43,44,49,52,58,59,60) bond length is 2.01 Å. The Mn(86)-N(10,11,17,20,25,26,27,33,34,35,36,41,50,51,57) bond length is 2.01 Å. The Mn(86)-N(14,16,21,23,29,30,32,37,38,39,40,45,54,56,61) bond length is 2.01 Å. The Mn(86)-N(5,6,7,8,15,22,24,46,47,48,53,55,62,63,64) bond length is 2.01 Å. The Mn(86)-Cl(5,6,7,8,14,19,20,34,35,36,41,42,47,48,49) bond length is 2.45 Å. There are forty-five inequivalent C sites. In the first C site, C(105,144,365,404) is bonded in a distorted single-bond geometry to one C(106,145,366,405) and one H(41,56,141,156) atom. The C(105,144,365,404)-C(106,145,366,405) bond length is 1.43 Å. The C(105,144,365,404)-H(41,56,141,156) bond length is 0.93 Å. In the second C site, C(106,145,366,405) is bonded in a distorted trigonal planar geometry to one C(105,144,365,404); one C(107,354); and one N(13,31) atom. The C(106,145,366,405)-C(107,354) bond length is 1.39 Å. The C(106,145,366,405)-N(13,31) bond length is 1.36 Å. In the third C site, C(107,354) is bonded in a trigonal planar geometry to one C(106,145,366,405); one C(108,199,355,368); and one C(110,201,357,370) atom. The C(107,354)-C(108,199,355,368) bond length is 1.39 Å. The C(107,354)-C(110,201,357,370) bond length is 1.49 Å. In the fourth C site, C(108,199,355,368) is bonded in a distorted trigonal planar geometry to one C(107,354); one C(109,200,356,369); and one N(9,28) atom. The C(108,199,355,368)-C(109,200,356,369) bond length is 1.44 Å. The C(108,199,355,368)-N(9,28) bond length is 1.37 Å. In the fifth C site, C(109,200,356,369) is bonded in a distorted single-bond geometry to one C(108,199,355,368) and one H(42,77,137,142) atom. The C(109,200,356,369)-H(42,77,137,142) bond length is 0.93 Å. In the sixth C site, C(110,201,357,370) is bonded in a trigonal planar geometry to one C(107,354); one C(111,358); and one C(115,362) atom. The C(110,201,357,370)-C(111,358) bond length is 1.39 Å. The C(110,201,357,370)-C(115,362) bond length is 1.38 Å. In the seventh C site, C(111,358) is bonded in a distorted single-bond geometry to one C(110,201,357,370); one C(47,73,99,112,125,164,177,242,255,294,307,320,346,372,424,450,476,489,502,554,567,619,632,684,697,762,775,801,827); and one H(3,8,13,18,23,28,33,38,43,48,53,58,63,68,73,78,83,88,93,98,103,108,113,118,123,128,133,138,143,148,153,158,163,168,173,178,183,188,193,198,203,208,213,218,223,228,233,238,243,248,253,258,263,268,273,278,283,288,293,298,303,308,313,318) atom. The C(111,358)-C(47,73,99,112,125,164,177,242,255,294,307,320,346,372,424,450,476,489,502,554,567,619,632,684,697,762,775,801,827) bond length is 1.37 Å. The C(111,358)-H(3,8,13,18,23,28,33,38,43,48,53,58,63,68,73,78,83,88,93,98,103,108,113,118,123,128,133,138,143,148,153,158,163,168,173,178,183,188,193,198,203,208,213,218,223,228,233,238,243,248,253,258,263,268,273,278,283,288,293,298,303,308,313,318) bond length is 0.93 Å. In the eighth C site, C(115,362) is bonded in a distorted single-bond geometry to one C(10,23,36,49,62,75,88,101,114,127,140,153,166,179,192,205,218,231,244,257,270,283,296,309,322,335,348,361,374,387,400,413,426,439,452,465,478,491,504,517,530,543,556,569,582,595,608,621,634,647,660,673,686,699,712,725,738,751,764,777,790,803,816,829); one C(110,201,357,370); and one H(5,10,15,20,25,30,35,40,45,50,55,60,65,70,75,80,85,90,95,100,105,110,115,120,125,130,135,140,145,150,155,160,165,170,175,180,185,190,195,200,205,210,215,220,225,230,235,240,245,250,255,260,265,270,275,280,285,290,295,300,305,310,315,320) atom. The C(115,362)-C(10,23,36,49,62,75,88,101,114,127,140,153,166,179,192,205,218,231,244,257,270,283,296,309,322,335,348,361,374,387,400,413,426,439,452,465,478,491,504,517,530,543,556,569,582,595,608,621,634,647,660,673,686,699,712,725,738,751,764,777,790,803,816,829) bond length is 1.38 Å. The C(115,362)-H(5,10,15,20,25,30,35,40,45,50,55,60,65,70,75,80,85,90,95,100,105,110,115,120,125,130,135,140,145,150,155,160,165,170,175,180,185,190,195,200,205,210,215,220,225,230,235,240,245,250,255,260,265,270,275,280,285,290,295,300,305,310,315,320) bond length is 0.93 Å. In the ninth C site, C(120,263,302,328,406,471,510,614,822) is bonded in a trigonal planar geometry to one C(121,134,173,186,212,251,264,303,316,329,342,381,394,407,420,433,446,459,472,485,498,511,524,615,641,654,693,706,732,823); one C(123,136,175,188,214,253,266,305,318,331,344,383,396,409,422,435,448,461,474,487,500,513,526,617,643,656,695,708,734,825); and one C(15,41,67,93,132,184,197,210,223,262,275,314,340,392,418,444,470,496,522,535,587,613,652,665,704,717,730,743,795,821) atom. The C(120,263,302,328,406,471,510,614,822)-C(121,134,173,186,212,251,264,303,316,329,342,381,394,407,420,433,446,459,472,485,498,511,524,615,641,654,693,706,732,823) bond length is 1.39 Å. The C(120,263,302,328,406,471,510,614,822)-C(123,136,175,188,214,253,266,305,318,331,344,383,396,409,422,435,448,461,474,487,500,513,526,617,643,656,695,708,734,825) bond length is 1.49 Å. The C(120,263,302,328,406,471,510,614,822)-C(15,41,67,93,132,184,197,210,223,262,275,314,340,392,418,444,470,496,522,535,587,613,652,665,704,717,730,743,795,821) bond length is 1.39 Å. In the tenth C site, C(121,134,173,186,212,251,264,303,316,329,342,381,394,407,420,433,446,459,472,485,498,511,524,615,641,654,693,706,732,823) is bonded in a distorted trigonal planar geometry to one C(120,263,302,328,406,471,510,614,822); one C(122,135,174,187,213,252,265,304,317,330,343,382,395,408,421,434,447,460,473,486,499,512,525,616,642,655,694,707,733,824); and one N(10,11,17,20,25,26,27,33,34,35,36,41,50,51,57) atom. The C(121,134,173,186,212,251,264,303,316,329,342,381,394,407,420,433,446,459,472,485,498,511,524,615,641,654,693,706,732,823)-C(122,135,174,187,213,252,265,304,317,330,343,382,395,408,421,434,447,460,473,486,499,512,525,616,642,655,694,707,733,824) bond length is 1.44 Å. The C(121,134,173,186,212,251,264,303,316,329,342,381,394,407,420,433,446,459,472,485,498,511,524,615,641,654,693,706,732,823)-N(10,11,17,20,25,26,27,33,34,35,36,41,50,51,57) bond length is 1.37 Å. In the eleventh C site, C(122,135,174,187,213,252,265,304,317,330,343,382,395,408,421,434,447,460,473,486,499,512,525,616,642,655,694,707,733,824) is bonded in a distorted single-bond geometry to one C(121,134,173,186,212,251,264,303,316,329,342,381,394,407,420,433,446,459,472,485,498,511,524,615,641,654,693,706,732,823) and one H(47,52,67,72,82,97,102,117,122,127,132,147,152,157,162,167,172,177,182,187,192,197,202,237,247,252,267,272,282,317) atom. The C(122,135,174,187,213,252,265,304,317,330,343,382,395,408,421,434,447,460,473,486,499,512,525,616,642,655,694,707,733,824)-H(47,52,67,72,82,97,102,117,122,127,132,147,152,157,162,167,172,177,182,187,192,197,202,237,247,252,267,272,282,317) bond length is 0.93 Å. In the twelfth C site, C(123,136,175,188,214,253,266,305,318,331,344,383,396,409,422,435,448,461,474,487,500,513,526,617,643,656,695,708,734,825) is bonded in a trigonal planar geometry to one C(120,263,302,328,406,471,510,614,822); one C(124,267,306,332,410,475,514,618,826); and one C(128,271,310,336,414,479,518,622,830) atom. The C(123,136,175,188,214,253,266,305,318,331,344,383,396,409,422,435,448,461,474,487,500,513,526,617,643,656,695,708,734,825)-C(124,267,306,332,410,475,514,618,826) bond length is 1.39 Å. The C(123,136,175,188,214,253,266,305,318,331,344,383,396,409,422,435,448,461,474,487,500,513,526,617,643,656,695,708,734,825)-C(128,271,310,336,414,479,518,622,830) bond length is 1.38 Å. In the thirteenth C site, C(124,267,306,332,410,475,514,618,826) is bonded in a distorted single-bond geometry to one C(123,136,175,188,214,253,266,305,318,331,344,383,396,409,422,435,448,461,474,487,500,513,526,617,643,656,695,708,734,825); one C(47,73,99,112,125,164,177,242,255,294,307,320,346,372,424,450,476,489,502,554,567,619,632,684,697,762,775,801,827); and one H(3,8,13,18,23,28,33,38,43,48,53,58,63,68,73,78,83,88,93,98,103,108,113,118,123,128,133,138,143,148,153,158,163,168,173,178,183,188,193,198,203,208,213,218,223,228,233,238,243,248,253,258,263,268,273,278,283,288,293,298,303,308,313,318) atom. The C(124,267,306,332,410,475,514,618,826)-C(47,73,99,112,125,164,177,242,255,294,307,320,346,372,424,450,476,489,502,554,567,619,632,684,697,762,775,801,827) bond length is 1.37 Å. The C(124,267,306,332,410,475,514,618,826)-H(3,8,13,18,23,28,33,38,43,48,53,58,63,68,73,78,83,88,93,98,103,108,113,118,123,128,133,138,143,148,153,158,163,168,173,178,183,188,193,198,203,208,213,218,223,228,233,238,243,248,253,258,263,268,273,278,283,288,293,298,303,308,313,318) bond length is 0.93 Å. In the fourteenth C site, C(128,271,310,336,414,479,518,622,830) is bonded in a distorted single-bond geometry to one C(10,23,36,49,62,75,88,101,114,127,140,153,166,179,192,205,218,231,244,257,270,283,296,309,322,335,348,361,374,387,400,413,426,439,452,465,478,491,504,517,530,543,556,569,582,595,608,621,634,647,660,673,686,699,712,725,738,751,764,777,790,803,816,829); one C(123,136,175,188,214,253,266,305,318,331,344,383,396,409,422,435,448,461,474,487,500,513,526,617,643,656,695,708,734,825); and one H(5,10,15,20,25,30,35,40,45,50,55,60,65,70,75,80,85,90,95,100,105,110,115,120,125,130,135,140,145,150,155,160,165,170,175,180,185,190,195,200,205,210,215,220,225,230,235,240,245,250,255,260,265,270,275,280,285,290,295,300,305,310,315,320) atom. The C(128,271,310,336,414,479,518,622,830)-C(10,23,36,49,62,75,88,101,114,127,140,153,166,179,192,205,218,231,244,257,270,283,296,309,322,335,348,361,374,387,400,413,426,439,452,465,478,491,504,517,530,543,556,569,582,595,608,621,634,647,660,673,686,699,712,725,738,751,764,777,790,803,816,829) bond length is 1.38 Å. The C(128,271,310,336,414,479,518,622,830)-H(5,10,15,20,25,30,35,40,45,50,55,60,65,70,75,80,85,90,95,100,105,110,115,120,125,130,135,140,145,150,155,160,165,170,175,180,185,190,195,200,205,210,215,220,225,230,235,240,245,250,255,260,265,270,275,280,285,290,295,300,305,310,315,320) bond length is 0.93 Å. In the fifteenth C site, C(133,172,185,211,250,315,341,380,393,419,432,445,458,484,497,523,640,653,692,705,731) is bonded in a trigonal planar geometry to one C(121,134,173,186,212,251,264,303,316,329,342,381,394,407,420,433,446,459,472,485,498,511,524,615,641,654,693,706,732,823); one C(123,136,175,188,214,253,266,305,318,331,344,383,396,409,422,435,448,461,474,487,500,513,526,617,643,656,695,708,734,825); and one C(15,41,67,93,132,184,197,210,223,262,275,314,340,392,418,444,470,496,522,535,587,613,652,665,704,717,730,743,795,821) atom. The C(133,172,185,211,250,315,341,380,393,419,432,445,458,484,497,523,640,653,692,705,731)-C(121,134,173,186,212,251,264,303,316,329,342,381,394,407,420,433,446,459,472,485,498,511,524,615,641,654,693,706,732,823) bond length is 1.39 Å. The C(133,172,185,211,250,315,341,380,393,419,432,445,458,484,497,523,640,653,692,705,731)-C(123,136,175,188,214,253,266,305,318,331,344,383,396,409,422,435,448,461,474,487,500,513,526,617,643,656,695,708,734,825) bond length is 1.49 Å. The C(133,172,185,211,250,315,341,380,393,419,432,445,458,484,497,523,640,653,692,705,731)-C(15,41,67,93,132,184,197,210,223,262,275,314,340,392,418,444,470,496,522,535,587,613,652,665,704,717,730,743,795,821) bond length is 1.39 Å. In the sixteenth C site, C(137,176,189,215,254,319,345,384,397,423,436,449,462,488,501,527,644,657,696,709,735) is bonded in a distorted single-bond geometry to one C(123,136,175,188,214,253,266,305,318,331,344,383,396,409,422,435,448,461,474,487,500,513,526,617,643,656,695,708,734,825); one C(8,34,60,86,138,151,190,203,216,268,281,359,385,398,411,463,515,528,541,580,593,606,658,671,710,723,736,788,814); and one H(3,8,13,18,23,28,33,38,43,48,53,58,63,68,73,78,83,88,93,98,103,108,113,118,123,128,133,138,143,148,153,158,163,168,173,178,183,188,193,198,203,208,213,218,223,228,233,238,243,248,253,258,263,268,273,278,283,288,293,298,303,308,313,318) atom. The C(137,176,189,215,254,319,345,384,397,423,436,449,462,488,501,527,644,657,696,709,735)-C(123,136,175,188,214,253,266,305,318,331,344,383,396,409,422,435,448,461,474,487,500,513,526,617,643,656,695,708,734,825) bond length is 1.39 Å. The C(137,176,189,215,254,319,345,384,397,423,436,449,462,488,501,527,644,657,696,709,735)-C(8,34,60,86,138,151,190,203,216,268,281,359,385,398,411,463,515,528,541,580,593,606,658,671,710,723,736,788,814) bond length is 1.37 Å. The C(137,176,189,215,254,319,345,384,397,423,436,449,462,488,501,527,644,657,696,709,735)-H(3,8,13,18,23,28,33,38,43,48,53,58,63,68,73,78,83,88,93,98,103,108,113,118,123,128,133,138,143,148,153,158,163,168,173,178,183,188,193,198,203,208,213,218,223,228,233,238,243,248,253,258,263,268,273,278,283,288,293,298,303,308,313,318) bond length is 0.93 Å. In the seventeenth C site, C(141,180,193,219,258,323,349,388,401,427,440,453,466,492,505,531,648,661,700,713,739) is bonded in a distorted single-bond geometry to one C(10,23,36,49,62,75,88,101,114,127,140,153,166,179,192,205,218,231,244,257,270,283,296,309,322,335,348,361,374,387,400,413,426,439,452,465,478,491,504,517,530,543,556,569,582,595,608,621,634,647,660,673,686,699,712,725,738,751,764,777,790,803,816,829); one C(123,136,175,188,214,253,266,305,318,331,344,383,396,409,422,435,448,461,474,487,500,513,526,617,643,656,695,708,734,825); and one H(5,10,15,20,25,30,35,40,45,50,55,60,65,70,75,80,85,90,95,100,105,110,115,120,125,130,135,140,145,150,155,160,165,170,175,180,185,190,195,200,205,210,215,220,225,230,235,240,245,250,255,260,265,270,275,280,285,290,295,300,305,310,315,320) atom. The C(141,180,193,219,258,323,349,388,401,427,440,453,466,492,505,531,648,661,700,713,739)-C(10,23,36,49,62,75,88,101,114,127,140,153,166,179,192,205,218,231,244,257,270,283,296,309,322,335,348,361,374,387,400,413,426,439,452,465,478,491,504,517,530,543,556,569,582,595,608,621,634,647,660,673,686,699,712,725,738,751,764,777,790,803,816,829) bond length is 1.38 Å. The C(141,180,193,219,258,323,349,388,401,427,440,453,466,492,505,531,648,661,700,713,739)-C(123,136,175,188,214,253,266,305,318,331,344,383,396,409,422,435,448,461,474,487,500,513,526,617,643,656,695,708,734,825) bond length is 1.38 Å. The C(141,180,193,219,258,323,349,388,401,427,440,453,466,492,505,531,648,661,700,713,739)-H(5,10,15,20,25,30,35,40,45,50,55,60,65,70,75,80,85,90,95,100,105,110,115,120,125,130,135,140,145,150,155,160,165,170,175,180,185,190,195,200,205,210,215,220,225,230,235,240,245,250,255,260,265,270,275,280,285,290,295,300,305,310,315,320) bond length is 0.93 Å. In the eighteenth C site, C(198,367) is bonded in a trigonal planar geometry to one C(106,145,366,405); one C(108,199,355,368); and one C(110,201,357,370) atom. The C(198,367)-C(106,145,366,405) bond length is 1.39 Å. The C(198,367)-C(108,199,355,368) bond length is 1.39 Å. The C(198,367)-C(110,201,357,370) bond length is 1.49 Å. In the nineteenth C site, C(202,371) is bonded in a distorted single-bond geometry to one C(110,201,357,370); one C(8,34,60,86,138,151,190,203,216,268,281,359,385,398,411,463,515,528,541,580,593,606,658,671,710,723,736,788,814); and one H(3,8,13,18,23,28,33,38,43,48,53,58,63,68,73,78,83,88,93,98,103,108,113,118,123,128,133,138,143,148,153,158,163,168,173,178,183,188,193,198,203,208,213,218,223,228,233,238,243,248,253,258,263,268,273,278,283,288,293,298,303,308,313,318) atom. The C(202,371)-C(110,201,357,370) bond length is 1.39 Å. The C(202,371)-C(8,34,60,86,138,151,190,203,216,268,281,359,385,398,411,463,515,528,541,580,593,606,658,671,710,723,736,788,814) bond length is 1.37 Å. The C(202,371)-H(3,8,13,18,23,28,33,38,43,48,53,58,63,68,73,78,83,88,93,98,103,108,113,118,123,128,133,138,143,148,153,158,163,168,173,178,183,188,193,198,203,208,213,218,223,228,233,238,243,248,253,258,263,268,273,278,283,288,293,298,303,308,313,318) bond length is 0.93 Å. In the twentieth C site, C(206,375) is bonded in a distorted single-bond geometry to one C(10,23,36,49,62,75,88,101,114,127,140,153,166,179,192,205,218,231,244,257,270,283,296,309,322,335,348,361,374,387,400,413,426,439,452,465,478,491,504,517,530,543,556,569,582,595,608,621,634,647,660,673,686,699,712,725,738,751,764,777,790,803,816,829); one C(110,201,357,370); and one H(5,10,15,20,25,30,35,40,45,50,55,60,65,70,75,80,85,90,95,100,105,110,115,120,125,130,135,140,145,150,155,160,165,170,175,180,185,190,195,200,205,210,215,220,225,230,235,240,245,250,255,260,265,270,275,280,285,290,295,300,305,310,315,320) atom. The C(206,375)-C(10,23,36,49,62,75,88,101,114,127,140,153,166,179,192,205,218,231,244,257,270,283,296,309,322,335,348,361,374,387,400,413,426,439,452,465,478,491,504,517,530,543,556,569,582,595,608,621,634,647,660,673,686,699,712,725,738,751,764,777,790,803,816,829) bond length is 1.38 Å. The C(206,375)-C(110,201,357,370) bond length is 1.38 Å. The C(206,375)-H(5,10,15,20,25,30,35,40,45,50,55,60,65,70,75,80,85,90,95,100,105,110,115,120,125,130,135,140,145,150,155,160,165,170,175,180,185,190,195,200,205,210,215,220,225,230,235,240,245,250,255,260,265,270,275,280,285,290,295,300,305,310,315,320) bond length is 0.93 Å. In the twenty-first C site, C(749) is bonded in a trigonal planar geometry to one C(51,77,350,376,428,454,480,506,753,779,805,831); one C(59,98,163,540,579,683,722,748,787); and one C(61,100,126,165,204,269,308,334,373,412,477,516,542,581,620,685,724,750,789,828) atom. The C(749)-C(51,77,350,376,428,454,480,506,753,779,805,831) bond length is 1.51 Å. The C(749)-C(59,98,163,540,579,683,722,748,787) bond length is 1.37 Å. The C(749)-C(61,100,126,165,204,269,308,334,373,412,477,516,542,581,620,685,724,750,789,828) bond length is 1.37 Å. In the twenty-second C site, C(1,27,53,79,118,157,170,235,248,287,300,326,352,378,430,456,482,508,547,560,573,599,625,638,677,690,755,768,781,807) is bonded in a distorted single-bond geometry to one C(2,28,54,80,119,158,171,236,249,288,301,327,353,379,431,457,483,509,548,561,574,600,626,639,678,691,756,769,782,808) and one H(1,11,21,31,46,61,66,91,96,111,116,126,136,146,166,176,186,196,211,216,221,231,241,246,261,266,291,296,301,311) atom. The C(1,27,53,79,118,157,170,235,248,287,300,326,352,378,430,456,482,508,547,560,573,599,625,638,677,690,755,768,781,807)-C(2,28,54,80,119,158,171,236,249,288,301,327,353,379,431,457,483,509,548,561,574,600,626,639,678,691,756,769,782,808) bond length is 1.43 Å. The C(1,27,53,79,118,157,170,235,248,287,300,326,352,378,430,456,482,508,547,560,573,599,625,638,677,690,755,768,781,807)-H(1,11,21,31,46,61,66,91,96,111,116,126,136,146,166,176,186,196,211,216,221,231,241,246,261,266,291,296,301,311) bond length is 0.93 Å. In the twenty-third C site, C(2,28,54,80,119,158,171,236,249,288,301,327,353,379,431,457,483,509,548,561,574,600,626,639,678,691,756,769,782,808) is bonded in a distorted trigonal planar geometry to one C(1,27,53,79,118,157,170,235,248,287,300,326,352,378,430,456,482,508,547,560,573,599,625,638,677,690,755,768,781,807); one C(3,16,29,42,68,81,146,224,237,276,289,549,562,588,601,627,666,757,770,796,809); and one N(5,6,7,8,15,22,24,46,47,48,53,55,62,63,64) atom. The C(2,28,54,80,119,158,171,236,249,288,301,327,353,379,431,457,483,509,548,561,574,600,626,639,678,691,756,769,782,808)-C(3,16,29,42,68,81,146,224,237,276,289,549,562,588,601,627,666,757,770,796,809) bond length is 1.39 Å. The C(2,28,54,80,119,158,171,236,249,288,301,327,353,379,431,457,483,509,548,561,574,600,626,639,678,691,756,769,782,808)-N(5,6,7,8,15,22,24,46,47,48,53,55,62,63,64) bond length is 1.36 Å. In the twenty-fourth C site, C(3,16,29,42,68,81,146,224,237,276,289,549,562,588,601,627,666,757,770,796,809) is bonded in a trigonal planar geometry to one C(2,28,54,80,119,158,171,236,249,288,301,327,353,379,431,457,483,509,548,561,574,600,626,639,678,691,756,769,782,808); one C(4,17,30,43,56,69,82,95,147,160,225,238,277,290,537,550,563,576,589,602,628,667,680,719,745,758,771,784,797,810); and one C(6,19,32,45,58,71,84,97,149,162,227,240,279,292,539,552,565,578,591,604,630,669,682,721,747,760,773,786,799,812) atom. The C(3,16,29,42,68,81,146,224,237,276,289,549,562,588,601,627,666,757,770,796,809)-C(4,17,30,43,56,69,82,95,147,160,225,238,277,290,537,550,563,576,589,602,628,667,680,719,745,758,771,784,797,810) bond length is 1.39 Å. The C(3,16,29,42,68,81,146,224,237,276,289,549,562,588,601,627,666,757,770,796,809)-C(6,19,32,45,58,71,84,97,149,162,227,240,279,292,539,552,565,578,591,604,630,669,682,721,747,760,773,786,799,812) bond length is 1.49 Å. In the twenty-fifth C site, C(4,17,30,43,56,69,82,95,147,160,225,238,277,290,537,550,563,576,589,602,628,667,680,719,745,758,771,784,797,810) is bonded in a distorted trigonal planar geometry to one C(3,16,29,42,68,81,146,224,237,276,289,549,562,588,601,627,666,757,770,796,809); one C(5,18,31,44,57,70,83,96,148,161,226,239,278,291,538,551,564,577,590,603,629,668,681,720,746,759,772,785,798,811); and one N(1,2,3,4,12,18,19,42,43,44,49,52,58,59,60) atom. The C(4,17,30,43,56,69,82,95,147,160,225,238,277,290,537,550,563,576,589,602,628,667,680,719,745,758,771,784,797,810)-C(5,18,31,44,57,70,83,96,148,161,226,239,278,291,538,551,564,577,590,603,629,668,681,720,746,759,772,785,798,811) bond length is 1.44 Å. The C(4,17,30,43,56,69,82,95,147,160,225,238,277,290,537,550,563,576,589,602,628,667,680,719,745,758,771,784,797,810)-N(1,2,3,4,12,18,19,42,43,44,49,52,58,59,60) bond length is 1.37 Å. In the twenty-sixth C site, C(5,18,31,44,57,70,83,96,148,161,226,239,278,291,538,551,564,577,590,603,629,668,681,720,746,759,772,785,798,811) is bonded in a distorted single-bond geometry to one C(4,17,30,43,56,69,82,95,147,160,225,238,277,290,537,550,563,576,589,602,628,667,680,719,745,758,771,784,797,810) and one H(2,7,12,17,22,27,32,37,57,62,87,92,107,112,207,212,217,222,227,232,242,257,262,277,287,292,297,302,307,312) atom. The C(5,18,31,44,57,70,83,96,148,161,226,239,278,291,538,551,564,577,590,603,629,668,681,720,746,759,772,785,798,811)-H(2,7,12,17,22,27,32,37,57,62,87,92,107,112,207,212,217,222,227,232,242,257,262,277,287,292,297,302,307,312) bond length is 0.93 Å. In the twenty-seventh C site, C(6,19,32,45,58,71,84,97,149,162,227,240,279,292,539,552,565,578,591,604,630,669,682,721,747,760,773,786,799,812) is bonded in a trigonal planar geometry to one C(11,24,37,50,76,89,154,232,245,284,297,557,570,596,609,635,674,765,778,804,817); one C(3,16,29,42,68,81,146,224,237,276,289,549,562,588,601,627,666,757,770,796,809); and one C(7,20,33,46,72,85,150,228,241,280,293,553,566,592,605,631,670,761,774,800,813) atom. The C(6,19,32,45,58,71,84,97,149,162,227,240,279,292,539,552,565,578,591,604,630,669,682,721,747,760,773,786,799,812)-C(11,24,37,50,76,89,154,232,245,284,297,557,570,596,609,635,674,765,778,804,817) bond length is 1.38 Å. The C(6,19,32,45,58,71,84,97,149,162,227,240,279,292,539,552,565,578,591,604,630,669,682,721,747,760,773,786,799,812)-C(7,20,33,46,72,85,150,228,241,280,293,553,566,592,605,631,670,761,774,800,813) bond length is 1.39 Å. In the twenty-eighth C site, C(7,20,33,46,72,85,150,228,241,280,293,553,566,592,605,631,670,761,774,800,813) is bonded in a distorted single-bond geometry to one C(6,19,32,45,58,71,84,97,149,162,227,240,279,292,539,552,565,578,591,604,630,669,682,721,747,760,773,786,799,812); one C(8,34,60,86,138,151,190,203,216,268,281,359,385,398,411,463,515,528,541,580,593,606,658,671,710,723,736,788,814); and one H(3,8,13,18,23,28,33,38,43,48,53,58,63,68,73,78,83,88,93,98,103,108,113,118,123,128,133,138,143,148,153,158,163,168,173,178,183,188,193,198,203,208,213,218,223,228,233,238,243,248,253,258,263,268,273,278,283,288,293,298,303,308,313,318) atom. The C(7,20,33,46,72,85,150,228,241,280,293,553,566,592,605,631,670,761,774,800,813)-C(8,34,60,86,138,151,190,203,216,268,281,359,385,398,411,463,515,528,541,580,593,606,658,671,710,723,736,788,814) bond length is 1.37 Å. The C(7,20,33,46,72,85,150,228,241,280,293,553,566,592,605,631,670,761,774,800,813)-H(3,8,13,18,23,28,33,38,43,48,53,58,63,68,73,78,83,88,93,98,103,108,113,118,123,128,133,138,143,148,153,158,163,168,173,178,183,188,193,198,203,208,213,218,223,228,233,238,243,248,253,258,263,268,273,278,283,288,293,298,303,308,313,318) bond length is 0.93 Å. In the twenty-ninth C site, C(8,34,60,86,138,151,190,203,216,268,281,359,385,398,411,463,515,528,541,580,593,606,658,671,710,723,736,788,814) is bonded in a trigonal planar geometry to one C(12,38,64,90,337,363,389,415,441,519,532,610,649,727,740,818); one C(7,20,33,46,72,85,150,228,241,280,293,553,566,592,605,631,670,761,774,800,813); and one C(9,22,35,48,74,87,113,139,152,178,191,217,230,243,256,282,295,321,347,360,386,399,425,438,451,464,490,503,529,555,568,594,607,633,646,659,672,698,711,737,763,776,802,815) atom. The C(8,34,60,86,138,151,190,203,216,268,281,359,385,398,411,463,515,528,541,580,593,606,658,671,710,723,736,788,814)-C(12,38,64,90,337,363,389,415,441,519,532,610,649,727,740,818) bond length is 1.51 Å. The C(8,34,60,86,138,151,190,203,216,268,281,359,385,398,411,463,515,528,541,580,593,606,658,671,710,723,736,788,814)-C(9,22,35,48,74,87,113,139,152,178,191,217,230,243,256,282,295,321,347,360,386,399,425,438,451,464,490,503,529,555,568,594,607,633,646,659,672,698,711,737,763,776,802,815) bond length is 1.37 Å. In the thirtieth C site, C(9,22,35,48,74,87,113,139,152,178,191,217,230,243,256,282,295,321,347,360,386,399,425,438,451,464,490,503,529,555,568,594,607,633,646,659,672,698,711,737,763,776,802,815) is bonded in a distorted trigonal planar geometry to one C(10,23,36,49,62,75,88,101,114,127,140,153,166,179,192,205,218,231,244,257,270,283,296,309,322,335,348,361,374,387,400,413,426,439,452,465,478,491,504,517,530,543,556,569,582,595,608,621,634,647,660,673,686,699,712,725,738,751,764,777,790,803,816,829); one C(8,34,60,86,138,151,190,203,216,268,281,359,385,398,411,463,515,528,541,580,593,606,658,671,710,723,736,788,814); and one H(4,9,14,19,24,29,34,39,44,49,54,59,64,69,74,79,84,89,94,99,104,109,114,119,124,129,134,139,144,149,154,159,164,169,174,179,184,189,194,199,204,209,214,219,224,229,234,239,244,249,254,259,264,269,274,279,284,289,294,299,304,309,314,319) atom. The C(9,22,35,48,74,87,113,139,152,178,191,217,230,243,256,282,295,321,347,360,386,399,425,438,451,464,490,503,529,555,568,594,607,633,646,659,672,698,711,737,763,776,802,815)-C(10,23,36,49,62,75,88,101,114,127,140,153,166,179,192,205,218,231,244,257,270,283,296,309,322,335,348,361,374,387,400,413,426,439,452,465,478,491,504,517,530,543,556,569,582,595,608,621,634,647,660,673,686,699,712,725,738,751,764,777,790,803,816,829) bond length is 1.39 Å. The C(9,22,35,48,74,87,113,139,152,178,191,217,230,243,256,282,295,321,347,360,386,399,425,438,451,464,490,503,529,555,568,594,607,633,646,659,672,698,711,737,763,776,802,815)-H(4,9,14,19,24,29,34,39,44,49,54,59,64,69,74,79,84,89,94,99,104,109,114,119,124,129,134,139,144,149,154,159,164,169,174,179,184,189,194,199,204,209,214,219,224,229,234,239,244,249,254,259,264,269,274,279,284,289,294,299,304,309,314,319) bond length is 0.93 Å. In the thirty-first C site, C(10,23,36,49,62,75,88,101,114,127,140,153,166,179,192,205,218,231,244,257,270,283,296,309,322,335,348,361,374,387,400,413,426,439,452,465,478,491,504,517,530,543,556,569,582,595,608,621,634,647,660,673,686,699,712,725,738,751,764,777,790,803,816,829) is bonded in a trigonal planar geometry to one C(11,24,37,50,76,89,154,232,245,284,297,557,570,596,609,635,674,765,778,804,817); one C(13,26,39,52,78,91,117,143,156,182,195,221,234,247,260,286,299,325,351,364,390,403,429,442,455,468,494,507,533,559,572,598,611,637,650,663,676,702,715,741,767,780,806,819); and one C(9,22,35,48,74,87,113,139,152,178,191,217,230,243,256,282,295,321,347,360,386,399,425,438,451,464,490,503,529,555,568,594,607,633,646,659,672,698,711,737,763,776,802,815) atom. The C(10,23,36,49,62,75,88,101,114,127,140,153,166,179,192,205,218,231,244,257,270,283,296,309,322,335,348,361,374,387,400,413,426,439,452,465,478,491,504,517,530,543,556,569,582,595,608,621,634,647,660,673,686,699,712,725,738,751,764,777,790,803,816,829)-C(11,24,37,50,76,89,154,232,245,284,297,557,570,596,609,635,674,765,778,804,817) bond length is 1.38 Å. The C(10,23,36,49,62,75,88,101,114,127,140,153,166,179,192,205,218,231,244,257,270,283,296,309,322,335,348,361,374,387,400,413,426,439,452,465,478,491,504,517,530,543,556,569,582,595,608,621,634,647,660,673,686,699,712,725,738,751,764,777,790,803,816,829)-C(13,26,39,52,78,91,117,143,156,182,195,221,234,247,260,286,299,325,351,364,390,403,429,442,455,468,494,507,533,559,572,598,611,637,650,663,676,702,715,741,767,780,806,819) bond length is 1.50 Å. In the thirty-second C site, C(11,24,37,50,76,89,154,232,245,284,297,557,570,596,609,635,674,765,778,804,817) is bonded in a distorted single-bond geometry to one C(10,23,36,49,62,75,88,101,114,127,140,153,166,179,192,205,218,231,244,257,270,283,296,309,322,335,348,361,374,387,400,413,426,439,452,465,478,491,504,517,530,543,556,569,582,595,608,621,634,647,660,673,686,699,712,725,738,751,764,777,790,803,816,829); one C(6,19,32,45,58,71,84,97,149,162,227,240,279,292,539,552,565,578,591,604,630,669,682,721,747,760,773,786,799,812); and one H(5,10,15,20,25,30,35,40,45,50,55,60,65,70,75,80,85,90,95,100,105,110,115,120,125,130,135,140,145,150,155,160,165,170,175,180,185,190,195,200,205,210,215,220,225,230,235,240,245,250,255,260,265,270,275,280,285,290,295,300,305,310,315,320) atom. The C(11,24,37,50,76,89,154,232,245,284,297,557,570,596,609,635,674,765,778,804,817)-H(5,10,15,20,25,30,35,40,45,50,55,60,65,70,75,80,85,90,95,100,105,110,115,120,125,130,135,140,145,150,155,160,165,170,175,180,185,190,195,200,205,210,215,220,225,230,235,240,245,250,255,260,265,270,275,280,285,290,295,300,305,310,315,320) bond length is 0.93 Å. In the thirty-third C site, C(12,38,64,90,337,363,389,415,441,519,532,610,649,727,740,818) is bonded in a distorted bent 120 degrees geometry to one C(8,34,60,86,138,151,190,203,216,268,281,359,385,398,411,463,515,528,541,580,593,606,658,671,710,723,736,788,814); one O(1,9,17,25,41,45,57,61,65,81,85,109,117,121,141,161,165,177,181,185,201,205,217,225,241,249); and one O(2,10,18,26,110,118,126,158,162,186,222,226,250) atom. The C(12,38,64,90,337,363,389,415,441,519,532,610,649,727,740,818)-O(1,9,17,25,41,45,57,61,65,81,85,109,117,121,141,161,165,177,181,185,201,205,217,225,241,249) bond length is 1.23 Å. The C(12,38,64,90,337,363,389,415,441,519,532,610,649,727,740,818)-O(2,10,18,26,110,118,126,158,162,186,222,226,250) bond length is 1.24 Å. In the thirty-fourth C site, C(13,26,39,52,78,91,117,143,156,182,195,221,234,247,260,286,299,325,351,364,390,403,429,442,455,468,494,507,533,559,572,598,611,637,650,663,676,702,715,741,767,780,806,819) is bonded in a distorted bent 120 degrees geometry to one C(10,23,36,49,62,75,88,101,114,127,140,153,166,179,192,205,218,231,244,257,270,283,296,309,322,335,348,361,374,387,400,413,426,439,452,465,478,491,504,517,530,543,556,569,582,595,608,621,634,647,660,673,686,699,712,725,738,751,764,777,790,803,816,829); one O(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91,95,99,103,107,111,115,119,123,127,131,135,139,143,147,151,155,159,163,167,171,175,179,183,187,191,195,199,203,207,211,215,219,223,227,231,235,239,243,247,251,255); and one O(4,8,12,20,28,32,36,40,44,52,60,64,72,76,80,84,92,96,100,104,108,112,116,124,128,132,136,140,148,156,160,164,168,172,180,188,192,200,204,208,212,220,224,228,232,236,240,244,252,256) atom. The C(13,26,39,52,78,91,117,143,156,182,195,221,234,247,260,286,299,325,351,364,390,403,429,442,455,468,494,507,533,559,572,598,611,637,650,663,676,702,715,741,767,780,806,819)-O(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91,95,99,103,107,111,115,119,123,127,131,135,139,143,147,151,155,159,163,167,171,175,179,183,187,191,195,199,203,207,211,215,219,223,227,231,235,239,243,247,251,255) bond length is 1.24 Å. The C(13,26,39,52,78,91,117,143,156,182,195,221,234,247,260,286,299,325,351,364,390,403,429,442,455,468,494,507,533,559,572,598,611,637,650,663,676,702,715,741,767,780,806,819)-O(4,8,12,20,28,32,36,40,44,52,60,64,72,76,80,84,92,96,100,104,108,112,116,124,128,132,136,140,148,156,160,164,168,172,180,188,192,200,204,208,212,220,224,228,232,236,240,244,252,256) bond length is 1.25 Å. In the thirty-fifth C site, C(14,40,66,92,131,183,196,209,222,261,274,313,339,391,417,443,469,495,521,534,586,612,651,664,703,716,729,742,794,820) is bonded in a distorted single-bond geometry to one C(15,41,67,93,132,184,197,210,223,262,275,314,340,392,418,444,470,496,522,535,587,613,652,665,704,717,730,743,795,821) and one H(6,16,26,36,51,71,76,81,86,101,106,121,131,151,161,171,181,191,201,206,226,236,251,256,271,276,281,286,306,316) atom. The C(14,40,66,92,131,183,196,209,222,261,274,313,339,391,417,443,469,495,521,534,586,612,651,664,703,716,729,742,794,820)-C(15,41,67,93,132,184,197,210,223,262,275,314,340,392,418,444,470,496,522,535,587,613,652,665,704,717,730,743,795,821) bond length is 1.43 Å. The C(14,40,66,92,131,183,196,209,222,261,274,313,339,391,417,443,469,495,521,534,586,612,651,664,703,716,729,742,794,820)-H(6,16,26,36,51,71,76,81,86,101,106,121,131,151,161,171,181,191,201,206,226,236,251,256,271,276,281,286,306,316) bond length is 0.93 Å. In the thirty-sixth C site, C(15,41,67,93,132,184,197,210,223,262,275,314,340,392,418,444,470,496,522,535,587,613,652,665,704,717,730,743,795,821) is bonded in a distorted trigonal planar geometry to one C(120,263,302,328,406,471,510,614,822); one C(14,40,66,92,131,183,196,209,222,261,274,313,339,391,417,443,469,495,521,534,586,612,651,664,703,716,729,742,794,820); and one N(5,6,7,8,15,22,24,46,47,48,53,55,62,63,64) atom. The C(15,41,67,93,132,184,197,210,223,262,275,314,340,392,418,444,470,496,522,535,587,613,652,665,704,717,730,743,795,821)-N(5,6,7,8,15,22,24,46,47,48,53,55,62,63,64) bond length is 1.36 Å. In the thirty-seventh C site, C(21,229,333,437,645) is bonded in a trigonal planar geometry to one C(25,103,116,129,142,155,168,181,194,207,220,233,246,259,272,285,298,311,324,402,467,493,545,558,571,584,597,623,636,662,675,688,701,714,766,792); one C(7,20,33,46,72,85,150,228,241,280,293,553,566,592,605,631,670,761,774,800,813); and one C(9,22,35,48,74,87,113,139,152,178,191,217,230,243,256,282,295,321,347,360,386,399,425,438,451,464,490,503,529,555,568,594,607,633,646,659,672,698,711,737,763,776,802,815) atom. The C(21,229,333,437,645)-C(25,103,116,129,142,155,168,181,194,207,220,233,246,259,272,285,298,311,324,402,467,493,545,558,571,584,597,623,636,662,675,688,701,714,766,792) bond length is 1.51 Å. The C(21,229,333,437,645)-C(7,20,33,46,72,85,150,228,241,280,293,553,566,592,605,631,670,761,774,800,813) bond length is 1.37 Å. The C(21,229,333,437,645)-C(9,22,35,48,74,87,113,139,152,178,191,217,230,243,256,282,295,321,347,360,386,399,425,438,451,464,490,503,529,555,568,594,607,633,646,659,672,698,711,737,763,776,802,815) bond length is 1.37 Å. In the thirty-eighth C site, C(25,103,116,129,142,155,168,181,194,207,220,233,246,259,272,285,298,311,324,402,467,493,545,558,571,584,597,623,636,662,675,688,701,714,766,792) is bonded in a distorted bent 120 degrees geometry to one C(21,229,333,437,645); one O(5,69,101,125,133,157,197,221); and one O(6,42,62,70,82,178,202,242) atom. The C(25,103,116,129,142,155,168,181,194,207,220,233,246,259,272,285,298,311,324,402,467,493,545,558,571,584,597,623,636,662,675,688,701,714,766,792)-O(5,69,101,125,133,157,197,221) bond length is 1.23 Å. The C(25,103,116,129,142,155,168,181,194,207,220,233,246,259,272,285,298,311,324,402,467,493,545,558,571,584,597,623,636,662,675,688,701,714,766,792)-O(6,42,62,70,82,178,202,242) bond length is 1.24 Å. In the thirty-ninth C site, C(47,73,99,112,125,164,177,242,255,294,307,320,346,372,424,450,476,489,502,554,567,619,632,684,697,762,775,801,827) is bonded in a trigonal planar geometry to one C(51,77,350,376,428,454,480,506,753,779,805,831); one C(7,20,33,46,72,85,150,228,241,280,293,553,566,592,605,631,670,761,774,800,813); and one C(9,22,35,48,74,87,113,139,152,178,191,217,230,243,256,282,295,321,347,360,386,399,425,438,451,464,490,503,529,555,568,594,607,633,646,659,672,698,711,737,763,776,802,815) atom. The C(47,73,99,112,125,164,177,242,255,294,307,320,346,372,424,450,476,489,502,554,567,619,632,684,697,762,775,801,827)-C(51,77,350,376,428,454,480,506,753,779,805,831) bond length is 1.51 Å. The C(47,73,99,112,125,164,177,242,255,294,307,320,346,372,424,450,476,489,502,554,567,619,632,684,697,762,775,801,827)-C(7,20,33,46,72,85,150,228,241,280,293,553,566,592,605,631,670,761,774,800,813) bond length is 1.37 Å. The C(47,73,99,112,125,164,177,242,255,294,307,320,346,372,424,450,476,489,502,554,567,619,632,684,697,762,775,801,827)-C(9,22,35,48,74,87,113,139,152,178,191,217,230,243,256,282,295,321,347,360,386,399,425,438,451,464,490,503,529,555,568,594,607,633,646,659,672,698,711,737,763,776,802,815) bond length is 1.37 Å. In the fortieth C site, C(51,77,350,376,428,454,480,506,753,779,805,831) is bonded in a distorted bent 120 degrees geometry to one C(47,73,99,112,125,164,177,242,255,294,307,320,346,372,424,450,476,489,502,554,567,619,632,684,697,762,775,801,827); one O(13,21,33,53,89,97,129,149,153,173,193,213,237,245); and one O(14,22,106,114,130,138,146,154,238,246,254) atom. The C(51,77,350,376,428,454,480,506,753,779,805,831)-O(13,21,33,53,89,97,129,149,153,173,193,213,237,245) bond length is 1.23 Å. The C(51,77,350,376,428,454,480,506,753,779,805,831)-O(14,22,106,114,130,138,146,154,238,246,254) bond length is 1.24 Å. In the forty-first C site, C(55,94,159,536,575,679,718,744,783) is bonded in a trigonal planar geometry to one C(2,28,54,80,119,158,171,236,249,288,301,327,353,379,431,457,483,509,548,561,574,600,626,639,678,691,756,769,782,808); one C(4,17,30,43,56,69,82,95,147,160,225,238,277,290,537,550,563,576,589,602,628,667,680,719,745,758,771,784,797,810); and one C(6,19,32,45,58,71,84,97,149,162,227,240,279,292,539,552,565,578,591,604,630,669,682,721,747,760,773,786,799,812) atom. The C(55,94,159,536,575,679,718,744,783)-C(2,28,54,80,119,158,171,236,249,288,301,327,353,379,431,457,483,509,548,561,574,600,626,639,678,691,756,769,782,808) bond length is 1.39 Å. The C(55,94,159,536,575,679,718,744,783)-C(4,17,30,43,56,69,82,95,147,160,225,238,277,290,537,550,563,576,589,602,628,667,680,719,745,758,771,784,797,810) bond length is 1.39 Å. The C(55,94,159,536,575,679,718,744,783)-C(6,19,32,45,58,71,84,97,149,162,227,240,279,292,539,552,565,578,591,604,630,669,682,721,747,760,773,786,799,812) bond length is 1.49 Å. In the forty-second C site, C(59,98,163,540,579,683,722,748,787) is bonded in a distorted single-bond geometry to one C(6,19,32,45,58,71,84,97,149,162,227,240,279,292,539,552,565,578,591,604,630,669,682,721,747,760,773,786,799,812); one C(8,34,60,86,138,151,190,203,216,268,281,359,385,398,411,463,515,528,541,580,593,606,658,671,710,723,736,788,814); and one H(3,8,13,18,23,28,33,38,43,48,53,58,63,68,73,78,83,88,93,98,103,108,113,118,123,128,133,138,143,148,153,158,163,168,173,178,183,188,193,198,203,208,213,218,223,228,233,238,243,248,253,258,263,268,273,278,283,288,293,298,303,308,313,318) atom. The C(59,98,163,540,579,683,722,748,787)-C(6,19,32,45,58,71,84,97,149,162,227,240,279,292,539,552,565,578,591,604,630,669,682,721,747,760,773,786,799,812) bond length is 1.39 Å. The C(59,98,163,540,579,683,722,748,787)-C(8,34,60,86,138,151,190,203,216,268,281,359,385,398,411,463,515,528,541,580,593,606,658,671,710,723,736,788,814) bond length is 1.37 Å. The C(59,98,163,540,579,683,722,748,787)-H(3,8,13,18,23,28,33,38,43,48,53,58,63,68,73,78,83,88,93,98,103,108,113,118,123,128,133,138,143,148,153,158,163,168,173,178,183,188,193,198,203,208,213,218,223,228,233,238,243,248,253,258,263,268,273,278,283,288,293,298,303,308,313,318) bond length is 0.93 Å. In the forty-third C site, C(61,100,126,165,204,269,308,334,373,412,477,516,542,581,620,685,724,750,789,828) is bonded in a distorted trigonal planar geometry to one C(10,23,36,49,62,75,88,101,114,127,140,153,166,179,192,205,218,231,244,257,270,283,296,309,322,335,348,361,374,387,400,413,426,439,452,465,478,491,504,517,530,543,556,569,582,595,608,621,634,647,660,673,686,699,712,725,738,751,764,777,790,803,816,829); one C(8,34,60,86,138,151,190,203,216,268,281,359,385,398,411,463,515,528,541,580,593,606,658,671,710,723,736,788,814); and one H(4,9,14,19,24,29,34,39,44,49,54,59,64,69,74,79,84,89,94,99,104,109,114,119,124,129,134,139,144,149,154,159,164,169,174,179,184,189,194,199,204,209,214,219,224,229,234,239,244,249,254,259,264,269,274,279,284,289,294,299,304,309,314,319) atom. The C(61,100,126,165,204,269,308,334,373,412,477,516,542,581,620,685,724,750,789,828)-C(10,23,36,49,62,75,88,101,114,127,140,153,166,179,192,205,218,231,244,257,270,283,296,309,322,335,348,361,374,387,400,413,426,439,452,465,478,491,504,517,530,543,556,569,582,595,608,621,634,647,660,673,686,699,712,725,738,751,764,777,790,803,816,829) bond length is 1.39 Å. The C(61,100,126,165,204,269,308,334,373,412,477,516,542,581,620,685,724,750,789,828)-C(8,34,60,86,138,151,190,203,216,268,281,359,385,398,411,463,515,528,541,580,593,606,658,671,710,723,736,788,814) bond length is 1.37 Å. The C(61,100,126,165,204,269,308,334,373,412,477,516,542,581,620,685,724,750,789,828)-H(4,9,14,19,24,29,34,39,44,49,54,59,64,69,74,79,84,89,94,99,104,109,114,119,124,129,134,139,144,149,154,159,164,169,174,179,184,189,194,199,204,209,214,219,224,229,234,239,244,249,254,259,264,269,274,279,284,289,294,299,304,309,314,319) bond length is 0.93 Å. In the forty-fourth C site, C(63,102,167,544,583,687,726,752,791) is bonded in a distorted single-bond geometry to one C(10,23,36,49,62,75,88,101,114,127,140,153,166,179,192,205,218,231,244,257,270,283,296,309,322,335,348,361,374,387,400,413,426,439,452,465,478,491,504,517,530,543,556,569,582,595,608,621,634,647,660,673,686,699,712,725,738,751,764,777,790,803,816,829); one C(6,19,32,45,58,71,84,97,149,162,227,240,279,292,539,552,565,578,591,604,630,669,682,721,747,760,773,786,799,812); and one H(5,10,15,20,25,30,35,40,45,50,55,60,65,70,75,80,85,90,95,100,105,110,115,120,125,130,135,140,145,150,155,160,165,170,175,180,185,190,195,200,205,210,215,220,225,230,235,240,245,250,255,260,265,270,275,280,285,290,295,300,305,310,315,320) atom. The C(63,102,167,544,583,687,726,752,791)-C(10,23,36,49,62,75,88,101,114,127,140,153,166,179,192,205,218,231,244,257,270,283,296,309,322,335,348,361,374,387,400,413,426,439,452,465,478,491,504,517,530,543,556,569,582,595,608,621,634,647,660,673,686,699,712,725,738,751,764,777,790,803,816,829) bond length is 1.38 Å. The C(63,102,167,544,583,687,726,752,791)-C(6,19,32,45,58,71,84,97,149,162,227,240,279,292,539,552,565,578,591,604,630,669,682,721,747,760,773,786,799,812) bond length is 1.38 Å. The C(63,102,167,544,583,687,726,752,791)-H(5,10,15,20,25,30,35,40,45,50,55,60,65,70,75,80,85,90,95,100,105,110,115,120,125,130,135,140,145,150,155,160,165,170,175,180,185,190,195,200,205,210,215,220,225,230,235,240,245,250,255,260,265,270,275,280,285,290,295,300,305,310,315,320) bond length is 0.93 Å. In the forty-fifth C site, C(65,104,130,169,208,273,312,338,377,416,481,520,546,585,624,689,728,754,793,832) is bonded in a distorted bent 120 degrees geometry to one C(10,23,36,49,62,75,88,101,114,127,140,153,166,179,192,205,218,231,244,257,270,283,296,309,322,335,348,361,374,387,400,413,426,439,452,465,478,491,504,517,530,543,556,569,582,595,608,621,634,647,660,673,686,699,712,725,738,751,764,777,790,803,816,829); one O(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91,95,99,103,107,111,115,119,123,127,131,135,139,143,147,151,155,159,163,167,171,175,179,183,187,191,195,199,203,207,211,215,219,223,227,231,235,239,243,247,251,255); and one O(4,8,12,20,28,32,36,40,44,52,60,64,72,76,80,84,92,96,100,104,108,112,116,124,128,132,136,140,148,156,160,164,168,172,180,188,192,200,204,208,212,220,224,228,232,236,240,244,252,256) atom. The C(65,104,130,169,208,273,312,338,377,416,481,520,546,585,624,689,728,754,793,832)-C(10,23,36,49,62,75,88,101,114,127,140,153,166,179,192,205,218,231,244,257,270,283,296,309,322,335,348,361,374,387,400,413,426,439,452,465,478,491,504,517,530,543,556,569,582,595,608,621,634,647,660,673,686,699,712,725,738,751,764,777,790,803,816,829) bond length is 1.50 Å. The C(65,104,130,169,208,273,312,338,377,416,481,520,546,585,624,689,728,754,793,832)-O(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91,95,99,103,107,111,115,119,123,127,131,135,139,143,147,151,155,159,163,167,171,175,179,183,187,191,195,199,203,207,211,215,219,223,227,231,235,239,243,247,251,255) bond length is 1.24 Å. The C(65,104,130,169,208,273,312,338,377,416,481,520,546,585,624,689,728,754,793,832)-O(4,8,12,20,28,32,36,40,44,52,60,64,72,76,80,84,92,96,100,104,108,112,116,124,128,132,136,140,148,156,160,164,168,172,180,188,192,200,204,208,212,220,224,228,232,236,240,244,252,256) bond length is 1.25 Å. There are six inequivalent N sites. In the first N site, N(1,2,3,4,12,18,19,42,43,44,49,52,58,59,60) is bonded in a trigonal planar geometry to one Mn(1,25) and two equivalent C(4,17,30,43,56,69,82,95,147,160,225,238,277,290,537,550,563,576,589,602,628,667,680,719,745,758,771,784,797,810) atoms. In the second N site, N(5,6,7,8,15,22,24,46,47,48,53,55,62,63,64) is bonded in a trigonal planar geometry to one Mn(1,25); one C(15,41,67,93,132,184,197,210,223,262,275,314,340,392,418,444,470,496,522,535,587,613,652,665,704,717,730,743,795,821); and one C(2,28,54,80,119,158,171,236,249,288,301,327,353,379,431,457,483,509,548,561,574,600,626,639,678,691,756,769,782,808) atom. In the third N site, N(9,28) is bonded in a trigonal planar geometry to one Mn(13) and two equivalent C(108,199,355,368) atoms. In the fourth N site, N(10,11,17,20,25,26,27,33,34,35,36,41,50,51,57) is bonded in a trigonal planar geometry to one Mn(14) and two equivalent C(121,134,173,186,212,251,264,303,316,329,342,381,394,407,420,433,446,459,472,485,498,511,524,615,641,654,693,706,732,823) atoms. In the fifth N site, N(13,31) is bonded in a trigonal planar geometry to one Mn(13) and two equivalent C(106,145,366,405) atoms. In the sixth N site, N(14,16,21,23,29,30,32,37,38,39,40,45,54,56,61) is bonded in a trigonal planar geometry to one Mn(2,37); one C(15,41,67,93,132,184,197,210,223,262,275,314,340,392,418,444,470,496,522,535,587,613,652,665,704,717,730,743,795,821); and one C(2,28,54,80,119,158,171,236,249,288,301,327,353,379,431,457,483,509,548,561,574,600,626,639,678,691,756,769,782,808) atom. The N(14,16,21,23,29,30,32,37,38,39,40,45,54,56,61)-C(15,41,67,93,132,184,197,210,223,262,275,314,340,392,418,444,470,496,522,535,587,613,652,665,704,717,730,743,795,821) bond length is 1.36 Å. The N(14,16,21,23,29,30,32,37,38,39,40,45,54,56,61)-C(2,28,54,80,119,158,171,236,249,288,301,327,353,379,431,457,483,509,548,561,574,600,626,639,678,691,756,769,782,808) bond length is 1.36 Å. There are nine inequivalent H sites. In the first H site, H(1,11,21,31,46,61,66,91,96,111,116,126,136,146,166,176,186,196,211,216,221,231,241,246,261,266,291,296,301,311) is bonded in a single-bond geometry to one C(1,27,53,79,118,157,170,235,248,287,300,326,352,378,430,456,482,508,547,560,573,599,625,638,677,690,755,768,781,807) atom. In the second H site, H(2,7,12,17,22,27,32,37,57,62,87,92,107,112,207,212,217,222,227,232,242,257,262,277,287,292,297,302,307,312) is bonded in a single-bond geometry to one C(5,18,31,44,57,70,83,96,148,161,226,239,278,291,538,551,564,577,590,603,629,668,681,720,746,759,772,785,798,811) atom. In the third H site, H(3,8,13,18,23,28,33,38,43,48,53,58,63,68,73,78,83,88,93,98,103,108,113,118,123,128,133,138,143,148,153,158,163,168,173,178,183,188,193,198,203,208,213,218,223,228,233,238,243,248,253,258,263,268,273,278,283,288,293,298,303,308,313,318) is bonded in a single-bond geometry to one C(7,20,33,46,72,85,150,228,241,280,293,553,566,592,605,631,670,761,774,800,813) atom. In the fourth H site, H(4,9,14,19,24,29,34,39,44,49,54,59,64,69,74,79,84,89,94,99,104,109,114,119,124,129,134,139,144,149,154,159,164,169,174,179,184,189,194,199,204,209,214,219,224,229,234,239,244,249,254,259,264,269,274,279,284,289,294,299,304,309,314,319) is bonded in a single-bond geometry to one C(9,22,35,48,74,87,113,139,152,178,191,217,230,243,256,282,295,321,347,360,386,399,425,438,451,464,490,503,529,555,568,594,607,633,646,659,672,698,711,737,763,776,802,815) atom. In the fifth H site, H(5,10,15,20,25,30,35,40,45,50,55,60,65,70,75,80,85,90,95,100,105,110,115,120,125,130,135,140,145,150,155,160,165,170,175,180,185,190,195,200,205,210,215,220,225,230,235,240,245,250,255,260,265,270,275,280,285,290,295,300,305,310,315,320) is bonded in a single-bond geometry to one C(11,24,37,50,76,89,154,232,245,284,297,557,570,596,609,635,674,765,778,804,817) atom. In the sixth H site, H(6,16,26,36,51,71,76,81,86,101,106,121,131,151,161,171,181,191,201,206,226,236,251,256,271,276,281,286,306,316) is bonded in a single-bond geometry to one C(14,40,66,92,131,183,196,209,222,261,274,313,339,391,417,443,469,495,521,534,586,612,651,664,703,716,729,742,794,820) atom. In the seventh H site, H(41,56,141,156) is bonded in a single-bond geometry to one C(105,144,365,404) atom. In the eighth H site, H(42,77,137,142) is bonded in a single-bond geometry to one C(109,200,356,369) atom. In the ninth H site, H(47,52,67,72,82,97,102,117,122,127,132,147,152,157,162,167,172,177,182,187,192,197,202,237,247,252,267,272,282,317) is bonded in a single-bond geometry to one C(122,135,174,187,213,252,265,304,317,330,343,382,395,408,421,434,447,460,473,486,499,512,525,616,642,655,694,707,733,824) atom. There are fifteen inequivalent O sites. In the first O site, O(230) is bonded in a distorted bent 150 degrees geometry to one Mn(8,43,53,55,90,92) and one C(51,77,350,376,428,454,480,506,753,779,805,831) atom. The O(230)-Mn(8,43,53,55,90,92) bond length is 2.06 Å. The O(230)-C(51,77,350,376,428,454,480,506,753,779,805,831) bond length is 1.24 Å. In the second O site, O(1,9,17,25,41,45,57,61,65,81,85,109,117,121,141,161,165,177,181,185,201,205,217,225,241,249) is bonded in a distorted bent 150 degrees geometry to one Mn(3,4,15,16,27,28,39,40,51,52,63,64,75,76,87,88) and one C(12,38,64,90,337,363,389,415,441,519,532,610,649,727,740,818) atom. In the third O site, O(2,10,18,26,110,118,126,158,162,186,222,226,250) is bonded in a distorted bent 150 degrees geometry to one Mn(5,7,42,44,54,65,78,89) and one C(12,38,64,90,337,363,389,415,441,519,532,610,649,727,740,818) atom. In the fourth O site, O(3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79,83,87,91,95,99,103,107,111,115,119,123,127,131,135,139,143,147,151,155,159,163,167,171,175,179,183,187,191,195,199,203,207,211,215,219,223,227,231,235,239,243,247,251,255) is bonded in a bent 120 degrees geometry to one Mn(9,10,11,12,21,22,23,24,33,34,35,36,45,46,47,48,57,58,59,60,69,70,71,72,81,82,83,84,93,94,95,96) and one C(13,26,39,52,78,91,117,143,156,182,195,221,234,247,260,286,299,325,351,364,390,403,429,442,455,468,494,507,533,559,572,598,611,637,650,663,676,702,715,741,767,780,806,819) atom. In the fifth O site, O(4,8,12,20,28,32,36,40,44,52,60,64,72,76,80,84,92,96,100,104,108,112,116,124,128,132,136,140,148,156,160,164,168,172,180,188,192,200,204,208,212,220,224,228,232,236,240,244,252,256) is bonded in a bent 150 degrees geometry to one Mn(9,10,11,12,21,22,23,24,33,34,35,36,45,46,47,48,57,58,59,60,69,70,71,72,81,82,83,84,93,94,95,96) and one C(13,26,39,52,78,91,117,143,156,182,195,221,234,247,260,286,299,325,351,364,390,403,429,442,455,468,494,507,533,559,572,598,611,637,650,663,676,702,715,741,767,780,806,819) atom. In the sixth O site, O(5,69,101,125,133,157,197,221) is bonded in a distorted bent 150 degrees geometry to one Mn(3,4,15,16,27,28,39,40,51,52,63,64,75,76,87,88) and one C(25,103,116,129,142,155,168,181,194,207,220,233,246,259,272,285,298,311,324,402,467,493,545,558,571,584,597,623,636,662,675,688,701,714,766,792) atom. The O(5,69,101,125,133,157,197,221)-Mn(3,4,15,16,27,28,39,40,51,52,63,64,75,76,87,88) bond length is 2.14 Å. In the seventh O site, O(6,42,62,70,82,178,202,242) is bonded in a distorted bent 150 degrees geometry to one Mn(6,17,18,19,20,29,30,31,32,41,56,66,67,68,77,79,80,91) and one C(25,103,116,129,142,155,168,181,194,207,220,233,246,259,272,285,298,311,324,402,467,493,545,558,571,584,597,623,636,662,675,688,701,714,766,792) atom. In the eighth O site, O(13,21,33,53,89,97,129,149,153,173,193,213,237,245) is bonded in a distorted bent 150 degrees geometry to one Mn(3,4,15,16,27,28,39,40,51,52,63,64,75,76,87,88) and one C(51,77,350,376,428,454,480,506,753,779,805,831) atom. The O(13,21,33,53,89,97,129,149,153,173,193,213,237,245)-Mn(3,4,15,16,27,28,39,40,51,52,63,64,75,76,87,88) bond length is 2.14 Å. In the ninth O site, O(14,22,106,114,130,138,146,154,238,246,254) is bonded in a distorted bent 150 degrees geometry to one Mn(8,43,53,55,90,92) and one C(51,77,350,376,428,454,480,506,753,779,805,831) atom. In the tenth O site, O(16,24,48,56,68,88,120,144,152,176,184,196,216,248) is bonded in a bent 150 degrees geometry to one Mn(9,10,11,12,21,22,23,24,33,34,35,36,45,46,47,48,57,58,59,60,69,70,71,72,81,82,83,84,93,94,95,96) and one C(13,26,39,52,78,91,117,143,156,182,195,221,234,247,260,286,299,325,351,364,390,403,429,442,455,468,494,507,533,559,572,598,611,637,650,663,676,702,715,741,767,780,806,819) atom. The O(16,24,48,56,68,88,120,144,152,176,184,196,216,248)-Mn(9,10,11,12,21,22,23,24,33,34,35,36,45,46,47,48,57,58,59,60,69,70,71,72,81,82,83,84,93,94,95,96) bond length is 2.13 Å. The O(16,24,48,56,68,88,120,144,152,176,184,196,216,248)-C(13,26,39,52,78,91,117,143,156,182,195,221,234,247,260,286,299,325,351,364,390,403,429,442,455,468,494,507,533,559,572,598,611,637,650,663,676,702,715,741,767,780,806,819) bond length is 1.25 Å. In the eleventh O site, O(29,37,49,73,93,105,113,137,145,169,209,229,233,253) is bonded in a distorted bent 150 degrees geometry to one Mn(3,4,15,16,27,28,39,40,51,52,63,64,75,76,87,88) and one C(25,103,116,129,142,155,168,181,194,207,220,233,246,259,272,285,298,311,324,402,467,493,545,558,571,584,597,623,636,662,675,688,701,714,766,792) atom. The O(29,37,49,73,93,105,113,137,145,169,209,229,233,253)-Mn(3,4,15,16,27,28,39,40,51,52,63,64,75,76,87,88) bond length is 2.14 Å. The O(29,37,49,73,93,105,113,137,145,169,209,229,233,253)-C(25,103,116,129,142,155,168,181,194,207,220,233,246,259,272,285,298,311,324,402,467,493,545,558,571,584,597,623,636,662,675,688,701,714,766,792) bond length is 1.23 Å. In the twelfth O site, O(30,34,38,50,54,74,78,90,94,98,150,170,174,190,194,210,214,234) is bonded in a distorted bent 150 degrees geometry to one Mn(6,17,18,19,20,29,30,31,32,41,56,66,67,68,77,79,80,91) and one C(25,103,116,129,142,155,168,181,194,207,220,233,246,259,272,285,298,311,324,402,467,493,545,558,571,584,597,623,636,662,675,688,701,714,766,792) atom. The O(30,34,38,50,54,74,78,90,94,98,150,170,174,190,194,210,214,234)-C(25,103,116,129,142,155,168,181,194,207,220,233,246,259,272,285,298,311,324,402,467,493,545,558,571,584,597,623,636,662,675,688,701,714,766,792) bond length is 1.24 Å. In the thirteenth O site, O(46,58,66,86,122,142,166,182,206,218) is bonded in a distorted bent 150 degrees geometry to one Mn(6,17,18,19,20,29,30,31,32,41,56,66,67,68,77,79,80,91) and one C(25,103,116,129,142,155,168,181,194,207,220,233,246,259,272,285,298,311,324,402,467,493,545,558,571,584,597,623,636,662,675,688,701,714,766,792) atom. The O(46,58,66,86,122,142,166,182,206,218)-Mn(6,17,18,19,20,29,30,31,32,41,56,66,67,68,77,79,80,91) bond length is 2.06 Å. The O(46,58,66,86,122,142,166,182,206,218)-C(25,103,116,129,142,155,168,181,194,207,220,233,246,259,272,285,298,311,324,402,467,493,545,558,571,584,597,623,636,662,675,688,701,714,766,792) bond length is 1.24 Å. In the fourteenth O site, O(77,189) is bonded in a distorted bent 150 degrees geometry to one Mn(3,4,15,16,27,28,39,40,51,52,63,64,75,76,87,88) and one C(25,103,116,129,142,155,168,181,194,207,220,233,246,259,272,285,298,311,324,402,467,493,545,558,571,584,597,623,636,662,675,688,701,714,766,792) atom. The O(77,189)-Mn(3,4,15,16,27,28,39,40,51,52,63,64,75,76,87,88) bond length is 2.14 Å. The O(77,189)-C(25,103,116,129,142,155,168,181,194,207,220,233,246,259,272,285,298,311,324,402,467,493,545,558,571,584,597,623,636,662,675,688,701,714,766,792) bond length is 1.23 Å. In the fifteenth O site, O(102,134,198) is bonded in a distorted bent 150 degrees geometry to one Mn(5,7,42,44,54,65,78,89) and one C(12,38,64,90,337,363,389,415,441,519,532,610,649,727,740,818) atom. The O(102,134,198)-Mn(5,7,42,44,54,65,78,89) bond length is 2.06 Å. The O(102,134,198)-C(12,38,64,90,337,363,389,415,441,519,532,610,649,727,740,818) bond length is 1.24 Å. There are three inequivalent Cl sites. In the first Cl site, Cl(1,2,3,4,9,10,11,12,15,16,17,18,21,22,23,24,26,27,28,29,30,31,32,33,37,38,39,40,43,44,45,46) is bonded in a single-bond geometry to one Mn(9,10,11,12,21,22,23,24,33,34,35,36,45,46,47,48,57,58,59,60,69,70,71,72,81,82,83,84,93,94,95,96) atom. In the second Cl site, Cl(5,6,7,8,14,19,20,34,35,36,41,42,47,48,49) is bonded in a single-bond geometry to one Mn(1,25) atom. In the third Cl site, Cl(13,25) is bonded in a single-bond geometry to one Mn(13) atom. Linkers: 15 [O]C(=O)c1cc(cc(c1)C1=C2C=CC3=[N]2[Mn]24(n5c1ccc5C(=C1[N]2=C(C=C1)C(=c1n4c(=C3c2cc(cc(c2)C(=O)[O])C(=O)[O])cc1)c1cc(cc(c1)C(=O)[O])C(=O)[O])c1cc(cc(c1)C(=O)[O])C(=O)[O])Cl)C(=O)[O] ,1 [O]C(=O)c1cc(cc(c1)C1=C2C=CC3=[N]2[Mn]24(n5c1ccc5C(=C1[N]2=C(C=C1)C(=c1n4c(=C3c2cc(cc(c2)C(=O)[O])C(=O)[O])cc1)c1cc(cc(c1)C(=O)[O])C(=O)[O])c1cc(cc(c1)C(=O)[O])C(=O)[O])(Cl)Cl)C(=O)[O]. Metal clusters: 16 [C]1O[Mn]O[C]O[Mn]2(O1)O[C]O[Mn]O[C]O2 ,16 Cl[Mn]123O[C]O[Mn](Cl)(O[C]O1)(O[C]O2)O[C]O3. RCSR code: scu. The MOF has largest included sphere 9.39 A, density 0.84 g/cm3, surface area 3827.78 m2/g, accessible volume 0.88 cm3/g |
VUCCUT_clean | Ce(CO2)4(CH2)2 crystallizes in the trigonal R-3 space group. The structure consists of eighteen 02329_fluka molecules inside a Ce(CO2)4 framework. In the Ce(CO2)4 framework, there are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a cuboctahedral geometry to six equivalent O(1) and six equivalent O(2) atoms. All Ce(1)-O(1) bond lengths are 2.61 Å. All Ce(1)-O(2) bond lengths are 2.71 Å. In the second Ce site, Ce(2) is bonded in a 9-coordinate geometry to three equivalent O(2), three equivalent O(3), and three equivalent O(4) atoms. All Ce(2)-O(2) bond lengths are 2.54 Å. All Ce(2)-O(3) bond lengths are 2.58 Å. All Ce(2)-O(4) bond lengths are 2.48 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.27 Å. In the second C site, C(3) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(3)-O(3) bond length is 1.25 Å. The C(3)-O(4) bond length is 1.26 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ce(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ce(1), one Ce(2), and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ce(2) and one C(3) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ce(2) and one C(3) atom. Linkers: 18 [O]C(=O)CC([O])=O. Metal clusters: 9 [Ce]. The MOF has largest included sphere 5.78 A, density 1.84 g/cm3, surface area 2352.94 m2/g, accessible volume 0.20 cm3/g |
RAZXIA03_clean | KCo3(C4O9)2(CH2)4 crystallizes in the tetragonal I-42d space group. The structure consists of thirty-two 02329_fluka molecules inside a KCo3(C4O9)2 framework. In the KCo3(C4O9)2 framework, K(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(4), two equivalent O(6), two equivalent O(8), and two equivalent O(9) atoms. Both K(1)-O(1) bond lengths are 2.74 Å. Both K(1)-O(4) bond lengths are 2.70 Å. Both K(1)-O(6) bond lengths are 3.01 Å. Both K(1)-O(8) bond lengths are 2.87 Å. Both K(1)-O(9) bond lengths are 2.82 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(4), one O(6), and three equivalent O(3) atoms to form edge-sharing CoO6 octahedra. The Co(1)-O(1) bond length is 2.15 Å. The Co(1)-O(4) bond length is 2.06 Å. The Co(1)-O(6) bond length is 2.06 Å. There are a spread of Co(1)-O(3) bond distances ranging from 2.06-2.18 Å. In the second Co site, Co(2) is bonded in a distorted tetrahedral geometry to two equivalent O(2) and two equivalent O(7) atoms. Both Co(2)-O(2) bond lengths are 1.97 Å. Both Co(2)-O(7) bond lengths are 1.99 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(2) bond length is 1.25 Å. In the second C site, C(3) is bonded in a distorted single-bond geometry to one O(3) atom. The C(3)-O(3) bond length is 1.41 Å. In the third C site, C(5) is bonded in a distorted bent 120 degrees geometry to one O(6) and one O(7) atom. The C(5)-O(6) bond length is 1.25 Å. The C(5)-O(7) bond length is 1.27 Å. In the fourth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one O(4) and one O(5) atom. The C(6)-O(4) bond length is 1.26 Å. The C(6)-O(5) bond length is 1.22 Å. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one K(1), one Co(1), and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Co(2) and one C(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to three equivalent Co(1) and one C(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one K(1), one Co(1), and one C(6) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one C(6) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one K(1), one Co(1), and one C(5) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Co(2) and one C(5) atom. In the eighth O site, O(8) is bonded in a distorted L-shaped geometry to one K(1) and one O(9) atom. The O(8)-O(9) bond length is 0.86 Å. In the ninth O site, O(9) is bonded in an L-shaped geometry to one K(1) and one O(8) atom. Linkers: 16 [O]C(=O)CC([O])(CC([O])=O)C([O])=O. Metal clusters: 8 [K] ,24 [Co]. The MOF has largest included sphere 4.51 A, density 1.75 g/cm3, surface area 2324.98 m2/g, accessible volume 0.20 cm3/g |
OTODIM_clean | AgH4(C2N)2AgH32(C6N)4 is Indium-like structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four AgH32(C6N)4 clusters and four AgH4(C2N)2 clusters. In each AgH32(C6N)4 cluster, Ag(2) is bonded in a linear geometry to one N(3) and one N(4) atom. The Ag(2)-N(3) bond length is 2.17 Å. The Ag(2)-N(4) bond length is 2.20 Å. There are twenty-four inequivalent C sites. In the first C site, C(2) is bonded in a distorted single-bond geometry to one C(3) and one H(2) atom. The C(2)-C(3) bond length is 1.37 Å. The C(2)-H(2) bond length is 0.95 Å. In the second C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(6) atom. The C(3)-C(4) bond length is 1.42 Å. The C(3)-C(6) bond length is 1.48 Å. In the third C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one H(3) atom. The C(4)-H(3) bond length is 0.95 Å. In the fourth C site, C(6) is bonded in a 4-coordinate geometry to one C(3); one N(2); and two equivalent H(5,6) atoms. The C(6)-N(2) bond length is 1.53 Å. Both C(6)-H(5,6) bond lengths are 0.99 Å. In the fifth C site, C(7) is bonded in a 3-coordinate geometry to one C(8), one N(2), one H(7), and one H(8) atom. The C(7)-C(8) bond length is 1.48 Å. The C(7)-N(2) bond length is 1.48 Å. The C(7)-H(7) bond length is 0.99 Å. The C(7)-H(8) bond length is 0.99 Å. In the sixth C site, C(8) is bonded in a 4-coordinate geometry to one C(7), one N(3), one H(10), and one H(9) atom. The C(8)-N(3) bond length is 1.57 Å. The C(8)-H(10) bond length is 0.99 Å. The C(8)-H(9) bond length is 0.99 Å. In the seventh C site, C(9) is bonded in a distorted trigonal non-coplanar geometry to one N(3), one H(11), and one H(12) atom. The C(9)-N(3) bond length is 1.43 Å. The C(9)-H(11) bond length is 0.99 Å. The C(9)-H(12) bond length is 0.99 Å. In the eighth C site, C(10) is bonded in a 3-coordinate geometry to one N(2), one H(13), and one H(14) atom. The C(10)-N(2) bond length is 1.48 Å. The C(10)-H(13) bond length is 0.99 Å. The C(10)-H(14) bond length is 0.99 Å. In the ninth C site, C(14) is bonded in a distorted single-bond geometry to one C(15) and one H(18,19) atom. The C(14)-C(15) bond length is 1.37 Å. The C(14)-H(18,19) bond length is 0.95 Å. In the tenth C site, C(17) is bonded in a distorted single-bond geometry to one C(12) and one H(17,20) atom. The C(17)-C(12) bond length is 1.41 Å. The C(17)-H(17,20) bond length is 0.95 Å. In the eleventh C site, C(18) is bonded in a 3-coordinate geometry to one C(15), one N(4), one H(21), and one H(22) atom. The C(18)-C(15) bond length is 1.50 Å. The C(18)-N(4) bond length is 1.51 Å. The C(18)-H(21) bond length is 0.99 Å. The C(18)-H(22) bond length is 0.99 Å. In the twelfth C site, C(19) is bonded in a 4-coordinate geometry to one C(20), one N(4), one H(23), and one H(24) atom. The C(19)-C(20) bond length is 1.47 Å. The C(19)-N(4) bond length is 1.49 Å. The C(19)-H(23) bond length is 0.99 Å. The C(19)-H(24) bond length is 0.99 Å. In the thirteenth C site, C(20) is bonded in a 3-coordinate geometry to one C(19), one N(5), one H(25), and one H(26) atom. The C(20)-N(5) bond length is 1.47 Å. The C(20)-H(25) bond length is 0.99 Å. The C(20)-H(26) bond length is 0.99 Å. In the fourteenth C site, C(22) is bonded in a distorted trigonal non-coplanar geometry to one N(4) and two equivalent H(29,30) atoms. The C(22)-N(4) bond length is 1.42 Å. Both C(22)-H(29,30) bond lengths are 0.99 Å. In the fifteenth C site, C(21) is bonded in a 3-coordinate geometry to one N(5), one H(27), and one H(28) atom. The C(21)-N(5) bond length is 1.48 Å. The C(21)-H(27) bond length is 0.99 Å. The C(21)-H(28) bond length is 0.99 Å. In the sixteenth C site, C(23) is bonded in a distorted trigonal non-coplanar geometry to one C(24), one N(5), one H(31), and one H(32) atom. The C(23)-C(24) bond length is 1.52 Å. The C(23)-N(5) bond length is 1.42 Å. The C(23)-H(31) bond length is 0.99 Å. The C(23)-H(32) bond length is 0.99 Å. In the seventeenth C site, C(24) is bonded in a trigonal planar geometry to one C(23), one C(25), and one C(28) atom. The C(24)-C(25) bond length is 1.36 Å. The C(24)-C(28) bond length is 1.36 Å. In the eighteenth C site, C(25) is bonded in a distorted single-bond geometry to one C(24) and one H(33) atom. The C(25)-H(33) bond length is 0.95 Å. In the nineteenth C site, C(28) is bonded in a distorted single-bond geometry to one C(24) and one H(36) atom. The C(28)-H(36) bond length is 0.95 Å. In the twentieth C site, C(11) is bonded in a 3-coordinate geometry to one C(12), one N(3), one H(15), and one H(16) atom. The C(11)-C(12) bond length is 1.53 Å. The C(11)-N(3) bond length is 1.47 Å. The C(11)-H(15) bond length is 0.99 Å. The C(11)-H(16) bond length is 0.99 Å. In the twenty-first C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(17) atom. The C(12)-C(13) bond length is 1.40 Å. In the twenty-second C site, C(13) is bonded in a single-bond geometry to one C(12) and one H(17,20) atom. The C(13)-H(17,20) bond length is 0.95 Å. In the twenty-third C site, C(15) is bonded in a trigonal planar geometry to one C(14), one C(16), and one C(18) atom. The C(15)-C(16) bond length is 1.39 Å. In the twenty-fourth C site, C(16) is bonded in a distorted single-bond geometry to one C(15) and one H(18,19) atom. The C(16)-H(18,19) bond length is 0.95 Å. There are four inequivalent N sites. In the first N site, N(2) is bonded in a trigonal non-coplanar geometry to one C(10), one C(6), and one C(7) atom. In the second N site, N(3) is bonded to one Ag(2), one C(11), one C(8), and one C(9) atom to form corner-sharing NAgC3 tetrahedra. In the third N site, N(4) is bonded to one Ag(2), one C(18), one C(19), and one C(22) atom to form corner-sharing NAgC3 tetrahedra. In the fourth N site, N(5) is bonded in a trigonal non-coplanar geometry to one C(20), one C(21), and one C(23) atom. There are twenty-eight inequivalent H sites. In the first H site, H(5,6) is bonded in a single-bond geometry to one C(6) atom. In the second H site, H(7) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(8) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(9) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the sixth H site, H(11) is bonded in a single-bond geometry to one C(9) atom. In the seventh H site, H(12) is bonded in a single-bond geometry to one C(9) atom. In the eighth H site, H(13) is bonded in a single-bond geometry to one C(10) atom. In the ninth H site, H(14) is bonded in a single-bond geometry to one C(10) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(8) atom. In the eleventh H site, H(15) is bonded in a single-bond geometry to one C(11) atom. In the twelfth H site, H(17,20) is bonded in a single-bond geometry to one C(13) atom. In the thirteenth H site, H(18,19) is bonded in a single-bond geometry to one C(14) atom. In the fourteenth H site, H(22) is bonded in a single-bond geometry to one C(18) atom. In the fifteenth H site, H(21) is bonded in a single-bond geometry to one C(18) atom. In the sixteenth H site, H(23) is bonded in a single-bond geometry to one C(19) atom. In the seventeenth H site, H(24) is bonded in a single-bond geometry to one C(19) atom. In the eighteenth H site, H(25) is bonded in a single-bond geometry to one C(20) atom. In the nineteenth H site, H(29,30) is bonded in a single-bond geometry to one C(22) atom. In the twentieth H site, H(26) is bonded in a single-bond geometry to one C(20) atom. In the twenty-first H site, H(27) is bonded in a single-bond geometry to one C(21) atom. In the twenty-second H site, H(28) is bonded in a single-bond geometry to one C(21) atom. In the twenty-third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the twenty-fourth H site, H(31) is bonded in a single-bond geometry to one C(23) atom. In the twenty-fifth H site, H(32) is bonded in a single-bond geometry to one C(23) atom. In the twenty-sixth H site, H(33) is bonded in a single-bond geometry to one C(25) atom. In the twenty-seventh H site, H(36) is bonded in a single-bond geometry to one C(28) atom. In the twenty-eighth H site, H(16) is bonded in a single-bond geometry to one C(11) atom. In each AgH4(C2N)2 cluster, Ag(1) is bonded in a linear geometry to one N(1) and one N(6) atom. The Ag(1)-N(1) bond length is 2.10 Å. The Ag(1)-N(6) bond length is 2.15 Å. There are four inequivalent C sites. In the first C site, C(26) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(34) atom. The C(26)-N(6) bond length is 1.39 Å. The C(26)-H(34) bond length is 0.95 Å. In the second C site, C(27) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(35) atom. The C(27)-N(6) bond length is 1.28 Å. The C(27)-H(35) bond length is 0.95 Å. In the third C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.36 Å. The C(1)-H(1) bond length is 0.95 Å. In the fourth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(5)-N(1) bond length is 1.34 Å. The C(5)-H(4) bond length is 0.95 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Ag(1), one C(1), and one C(5) atom. In the second N site, N(6) is bonded in a trigonal planar geometry to one Ag(1), one C(26), and one C(27) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(35) is bonded in a single-bond geometry to one C(27) atom. In the third H site, H(34) is bonded in a single-bond geometry to one C(26) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(5) atom. Linkers: 4 c1cc(CN2CCN(Cc3ccc(CN4CCN(Cc5ccncc5)CC4)cc3)CC2)ccn1. Metal clusters: 8 [Ag]. The MOF has largest included sphere 4.29 A, density 1.32 g/cm3, surface area 4484.83 m2/g, accessible volume 0.26 cm3/g |
OCUNAE_clean | MnC8NH2O6 crystallizes in the monoclinic C2/c space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(11), one O(8), and one O(9) atom. The Mn(1)-O(1) bond length is 2.14 Å. The Mn(1)-O(10) bond length is 2.48 Å. The Mn(1)-O(11) bond length is 2.30 Å. The Mn(1)-O(8) bond length is 2.15 Å. The Mn(1)-O(9) bond length is 2.33 Å. In the second Mn site, Mn(2) is bonded in a rectangular see-saw-like geometry to one O(11), one O(2), one O(7), and one O(9) atom. The Mn(2)-O(11) bond length is 2.22 Å. The Mn(2)-O(2) bond length is 2.23 Å. The Mn(2)-O(7) bond length is 2.11 Å. The Mn(2)-O(9) bond length is 2.19 Å. There are sixteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.29 Å. The C(1)-O(2) bond length is 1.28 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-C(7) bond length is 1.40 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.43 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(3), one C(5), and one N(1) atom. The C(4)-C(5) bond length is 1.44 Å. The C(4)-N(1) bond length is 1.45 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(8) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-C(8) bond length is 1.52 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(16), one C(5), and one C(7) atom. The C(6)-C(16) bond length is 1.53 Å. The C(6)-C(7) bond length is 1.42 Å. In the seventh C site, C(7) is bonded in a single-bond geometry to one C(2), one C(6), and one H(2) atom. The C(7)-H(2) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(13), one C(5), and one C(9) atom. The C(8)-C(13) bond length is 1.40 Å. The C(8)-C(9) bond length is 1.42 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(10), one C(8), and one N(2) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-N(2) bond length is 1.49 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(11), one C(9), and one H(3) atom. The C(10)-C(11) bond length is 1.41 Å. The C(10)-H(3) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(15) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-C(15) bond length is 1.54 Å. In the twelfth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(11), one C(13), and one H(4) atom. The C(12)-C(13) bond length is 1.40 Å. The C(12)-H(4) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(8) atom. The C(13)-C(14) bond length is 1.53 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(10), and one O(9) atom. The C(14)-O(10) bond length is 1.24 Å. The C(14)-O(9) bond length is 1.27 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(7), and one O(8) atom. The C(15)-O(7) bond length is 1.27 Å. The C(15)-O(8) bond length is 1.26 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(11), and one O(12) atom. The C(16)-O(11) bond length is 1.30 Å. The C(16)-O(12) bond length is 1.25 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one C(4), one O(5), and one O(6) atom. The N(1)-O(5) bond length is 1.20 Å. The N(1)-O(6) bond length is 1.23 Å. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(9), one O(3), and one O(4) atom. The N(2)-O(3) bond length is 1.22 Å. The N(2)-O(4) bond length is 1.24 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(10) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(12) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Mn(2) and one C(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one N(2) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one N(2) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one N(1) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one N(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Mn(2) and one C(15) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(15) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one C(14) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one Mn(1) and one C(14) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one C(16) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one C(16) atom. Linkers: 8 [O]C(=O)c1cc(C([O])=O)c(-c2c(C([O])=O)cc(C([O])=O)cc2[N+](=O)[O-])c([N+](=O)[O-])c1. Metal clusters: 16 [Mn]. The MOF has largest included sphere 5.43 A, density 1.22 g/cm3, surface area 3613.45 m2/g, accessible volume 0.38 cm3/g |
OCIZAD_clean | CuC40H30(NO)4CuC20H14(NO)4(CH)8(C2O)2 is Indium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen 02329_fluka molecules, four dimethyl ether molecules, two CuC20H14(NO)4 clusters, and two CuC40H30(NO)4 clusters. In each CuC20H14(NO)4 cluster, Cu(2) is bonded in a square co-planar geometry to two equivalent N(2) and two equivalent O(3) atoms. Both Cu(2)-N(2) bond lengths are 1.97 Å. Both Cu(2)-O(3) bond lengths are 1.93 Å. There are ten inequivalent C sites. In the first C site, C(23) is bonded in a distorted single-bond geometry to one C(18) and one H(15) atom. The C(23)-C(18) bond length is 1.36 Å. The C(23)-H(15) bond length is 0.93 Å. In the second C site, C(19) is bonded in a distorted single-bond geometry to one C(18) and one H(12) atom. The C(19)-C(18) bond length is 1.36 Å. The C(19)-H(12) bond length is 0.93 Å. In the third C site, C(10) is bonded in a distorted single-bond geometry to one C(11) and one H(6) atom. The C(10)-C(11) bond length is 1.37 Å. The C(10)-H(6) bond length is 0.93 Å. In the fourth C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(13) atom. The C(11)-C(12) bond length is 1.50 Å. The C(11)-C(13) bond length is 1.37 Å. In the fifth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(3), and one O(4) atom. The C(12)-O(3) bond length is 1.26 Å. The C(12)-O(4) bond length is 1.23 Å. In the sixth C site, C(13) is bonded in a distorted single-bond geometry to one C(11) and one H(7) atom. The C(13)-H(7) bond length is 0.93 Å. In the seventh C site, C(18) is bonded in a distorted trigonal planar geometry to one C(19), one C(23), and one N(3) atom. The C(18)-N(3) bond length is 1.42 Å. In the eighth C site, C(15) is bonded in a trigonal planar geometry to one N(2), one N(3), and one H(9) atom. The C(15)-N(2) bond length is 1.31 Å. The C(15)-N(3) bond length is 1.34 Å. The C(15)-H(9) bond length is 0.93 Å. In the ninth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(17), one N(2), and one H(10) atom. The C(16)-C(17) bond length is 1.34 Å. The C(16)-N(2) bond length is 1.36 Å. The C(16)-H(10) bond length is 0.93 Å. In the tenth C site, C(17) is bonded in a 3-coordinate geometry to one C(16), one N(3), and one H(11) atom. The C(17)-N(3) bond length is 1.36 Å. The C(17)-H(11) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(2) is bonded in a trigonal planar geometry to one Cu(2), one C(15), and one C(16) atom. In the second N site, N(3) is bonded in a trigonal planar geometry to one C(15), one C(17), and one C(18) atom. There are seven inequivalent H sites. In the first H site, H(6) is bonded in a single-bond geometry to one C(10) atom. In the second H site, H(7) is bonded in a single-bond geometry to one C(13) atom. In the third H site, H(9) is bonded in a single-bond geometry to one C(15) atom. In the fourth H site, H(10) is bonded in a single-bond geometry to one C(16) atom. In the fifth H site, H(11) is bonded in a single-bond geometry to one C(17) atom. In the sixth H site, H(12) is bonded in a single-bond geometry to one C(19) atom. In the seventh H site, H(15) is bonded in a single-bond geometry to one C(23) atom. There are two inequivalent O sites. In the first O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Cu(2) and one C(12) atom. In the second O site, O(4) is bonded in a single-bond geometry to one C(12) atom. In each CuC40H30(NO)4 cluster, Cu(1) is bonded in a square co-planar geometry to two equivalent N(1) and two equivalent O(2) atoms. Both Cu(1)-N(1) bond lengths are 1.97 Å. Both Cu(1)-O(2) bond lengths are 1.92 Å. There are twenty inequivalent C sites. In the first C site, C(21) is bonded in a trigonal planar geometry to one C(20), one C(22), and one C(24) atom. The C(21)-C(20) bond length is 1.37 Å. The C(21)-C(22) bond length is 1.37 Å. The C(21)-C(24) bond length is 1.48 Å. In the second C site, C(22) is bonded in a distorted single-bond geometry to one C(21) and one H(13,14) atom. The C(22)-H(13,14) bond length is 0.93 Å. In the third C site, C(24) is bonded in a 5-coordinate geometry to one C(21), one C(25), one C(29), one C(33), and one C(36) atom. The C(24)-C(25) bond length is 1.39 Å. The C(24)-C(29) bond length is 1.35 Å. The C(24)-C(33) bond length is 1.36 Å. The C(24)-C(36) bond length is 1.41 Å. In the fourth C site, C(26) is bonded in a distorted single-bond geometry to one C(27) and one H(17) atom. The C(26)-C(27) bond length is 1.45 Å. The C(26)-H(17) bond length is 0.93 Å. In the fifth C site, C(27) is bonded in a distorted single-bond geometry to one C(26), one C(28), one C(34), one C(35), and one N(4) atom. The C(27)-C(28) bond length is 1.35 Å. The C(27)-C(34) bond length is 1.32 Å. The C(27)-C(35) bond length is 1.34 Å. The C(27)-N(4) bond length is 1.43 Å. In the sixth C site, C(28) is bonded in a distorted water-like geometry to one C(27), one C(35), and one H(18) atom. The C(28)-C(35) bond length is 0.95 Å. The C(28)-H(18) bond length is 0.93 Å. In the seventh C site, C(30) is bonded in a trigonal planar geometry to one N(1), one N(4), and one H(20) atom. The C(30)-N(1) bond length is 1.31 Å. The C(30)-N(4) bond length is 1.35 Å. The C(30)-H(20) bond length is 0.93 Å. In the eighth C site, C(31) is bonded in a 2-coordinate geometry to one C(32), one N(4), and one H(21) atom. The C(31)-C(32) bond length is 1.34 Å. The C(31)-N(4) bond length is 1.38 Å. The C(31)-H(21) bond length is 0.93 Å. In the ninth C site, C(32) is bonded in a distorted trigonal planar geometry to one C(31), one N(1), and one H(22) atom. The C(32)-N(1) bond length is 1.38 Å. The C(32)-H(22) bond length is 0.93 Å. In the tenth C site, C(33) is bonded in a 1-coordinate geometry to one C(24), one C(25), and one H(23) atom. The C(33)-C(25) bond length is 1.07 Å. The C(33)-H(23) bond length is 0.93 Å. In the eleventh C site, C(25) is bonded in a 2-coordinate geometry to one C(24), one C(33), and one H(16) atom. The C(25)-H(16) bond length is 0.93 Å. In the twelfth C site, C(29) is bonded in a 2-coordinate geometry to one C(24), one C(36), and one H(19) atom. The C(29)-C(36) bond length is 0.97 Å. The C(29)-H(19) bond length is 0.93 Å. In the thirteenth C site, C(36) is bonded in a 2-coordinate geometry to one C(24), one C(29), and one H(26) atom. The C(36)-H(26) bond length is 0.93 Å. In the fourteenth C site, C(34) is bonded in a 1-coordinate geometry to one C(27) and one H(24) atom. The C(34)-H(24) bond length is 0.93 Å. In the fifteenth C site, C(35) is bonded in a distorted bent 120 degrees geometry to one C(27), one C(28), and one H(25) atom. The C(35)-H(25) bond length is 0.93 Å. In the sixteenth C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.27 Å. In the seventeenth C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(7) bond length is 1.37 Å. In the eighteenth C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. In the nineteenth C site, C(7) is bonded in a distorted single-bond geometry to one C(2) and one H(4) atom. The C(7)-H(4) bond length is 0.93 Å. In the twentieth C site, C(20) is bonded in a distorted single-bond geometry to one C(21) and one H(13,14) atom. The C(20)-H(13,14) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(4) is bonded in a trigonal planar geometry to one C(27), one C(30), and one C(31) atom. In the second N site, N(1) is bonded in a trigonal planar geometry to one Cu(1), one C(30), and one C(32) atom. There are fourteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(13,14) is bonded in a single-bond geometry to one C(20) atom. In the fourth H site, H(16) is bonded in a single-bond geometry to one C(25) atom. In the fifth H site, H(17) is bonded in a single-bond geometry to one C(26) atom. In the sixth H site, H(18) is bonded in a single-bond geometry to one C(28) atom. In the seventh H site, H(19) is bonded in a single-bond geometry to one C(29) atom. In the eighth H site, H(20) is bonded in a single-bond geometry to one C(30) atom. In the ninth H site, H(21) is bonded in a single-bond geometry to one C(31) atom. In the tenth H site, H(22) is bonded in a single-bond geometry to one C(32) atom. In the eleventh H site, H(23) is bonded in a single-bond geometry to one C(33) atom. In the twelfth H site, H(24) is bonded in a distorted single-bond geometry to one C(34) and one H(26) atom. The H(24)-H(26) bond length is 1.14 Å. In the thirteenth H site, H(25) is bonded in a single-bond geometry to one C(35) atom. In the fourteenth H site, H(26) is bonded in a distorted single-bond geometry to one C(36) and one H(24) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(1) atom. Linkers: 1 O=[C]O[Cu].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH]=N[Cu].[CH][C][N][CH].[CH][N].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]#N.[C]#N.[C]#N.[C]#N.[C]/C=[C]/O[C].[C]=C[N][CH].[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=[CH].[C]=[CH].[C]=[CH].[C]=[CH].[C]=[CH].[C]=[C][N].[C]C=[C].[C][CH]/[C]=[C]\[C]1[C][C@@H]2[C][C]12.[C][CH][C].[C][C].[C][C].[C][C]1[C][C]1[CH].[C][C]1[C][C]1[CH][CH].[C][C]=[C].[C][C]=[C].[C][C]=[C].[C][N].[C][N].[C][N].[C][N].[C][O].[Cu].[Cu].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]c1[c][c][c]c[c]1.[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O][Cu].[O][Cu].[O][Cu].[O][Cu].[O][Cu][O] ,1 O=[C]O[Cu].O=[C]O[Cu].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH]=[CH].[CH]=[C][N].[CH]=[N].[CH]=[N].[CH][N].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]#N.[C]#[C].[C]#[C].[C]#[C].[C]/C=[C]\[C]=[CH].[C]/[C]=C(\[C])[O].[C]/[C]=N/[C].[C]=C[N].[C]=N[Cu][N].[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=[CH].[C]=[CH].[C]=[CH].[C]=[CH].[C]=[C]C=[C].[C]=[C]O[C]=[CH].[C]=[C][CH].[C]=[C][O].[C][C].[C][C]=[CH].[C][C]=[C].[C][C][CH][C][CH].[C][C][C].[C][C][C][C][C]C([C])[C].[C][N].[C][N][Cu]([O])[O].[Cu].[Cu].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]/C=C\[N].[N][C][C][N].[N][Cu].[N][Cu].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O][Cu].[O][Cu]O[C]=O ,1 O=[C]O[Cu].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH]=[C][C@@H]1[CH][C]2[C][C]21.[CH]=[C][N].[CH]=[N].[CH]C(=[CH])[N].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]#N.[C]/C=[C]/[O].[C]=N[Cu].[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=[CH].[C]=[CH].[C]=[CH].[C]=[CH].[C]=[CH].[C]N([C][C][N])[Cu]([O])/N=C/[C][N].[C]OC([CH])=[CH].[C]O[C]=[C].[C][CH][CH].[C][CH][C][C]1[CH][C]1[C].[C][C].[C][C].[C][C].[C][C]=[C].[C][N].[C][N].[C][N].[C][N]C=[C].[Cu].[Cu].[Cu].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N][Cu][O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O][C]=O.[O][Cu].[O][Cu].[O][Cu]. Metal clusters: 1 O=[C]O[Cu]O[C]=O. The MOF has largest included sphere 5.26 A, density 1.12 g/cm3, surface area 4528.39 m2/g, accessible volume 0.45 cm3/g |
VIXCUB_clean | (CH)6Cu3C10N4H2(O2Cl)2 crystallizes in the tetragonal I4_1/a space group. The structure consists of forty-eight 02329_fluka molecules inside a Cu3C10N4H2(O2Cl)2 framework. In the Cu3C10N4H2(O2Cl)2 framework, there are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted T-shaped geometry to one N(2), one O(1), and one O(2) atom. The Cu(1)-N(2) bond length is 1.99 Å. The Cu(1)-O(1) bond length is 1.97 Å. The Cu(1)-O(2) bond length is 1.97 Å. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent N(1) and two equivalent Cl(1) atoms. Both Cu(2)-N(1) bond lengths are 1.97 Å. Both Cu(2)-Cl(1) bond lengths are 2.28 Å. There are five inequivalent C sites. In the first C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one N(2), and one O(2) atom. The C(2)-C(1) bond length is 1.48 Å. The C(2)-N(2) bond length is 1.32 Å. The C(2)-O(2) bond length is 1.28 Å. In the second C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one N(1), and one O(1) atom. The C(1)-N(1) bond length is 1.32 Å. The C(1)-O(1) bond length is 1.28 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(4), one C(8), and one N(2) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-C(8) bond length is 1.41 Å. The C(3)-N(2) bond length is 1.38 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one H(1) atom. The C(4)-H(1) bond length is 0.95 Å. In the fifth C site, C(8) is bonded in a distorted single-bond geometry to one C(3) and one N(1) atom. The C(8)-N(1) bond length is 1.39 Å. There are two inequivalent N sites. In the first N site, N(2) is bonded in a trigonal planar geometry to one Cu(1), one C(2), and one C(3) atom. In the second N site, N(1) is bonded in a trigonal planar geometry to one Cu(2), one C(1), and one C(8) atom. H(1) is bonded in a single-bond geometry to one C(4) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Cu(1) and one C(1) atom. In the second O site, O(2) is bonded in a water-like geometry to one Cu(1) and one C(2) atom. Cl(1) is bonded in a single-bond geometry to one Cu(2) atom. Linkers: 8 O=C1[N]c2ccccc2[N]C1=O. Metal clusters: 12 [Cu]. The MOF has largest included sphere 5.49 A, density 1.09 g/cm3, surface area 3755.45 m2/g, accessible volume 0.58 cm3/g |
KOVJAI01_clean | UC12H6O6Cl is Indium-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four UC12H6O6Cl clusters. U(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), and one Cl(1) atom. The U(1)-O(1) bond length is 2.34 Å. The U(1)-O(2) bond length is 2.29 Å. The U(1)-O(3) bond length is 2.47 Å. The U(1)-O(4) bond length is 2.46 Å. The U(1)-O(5) bond length is 2.49 Å. The U(1)-O(6) bond length is 2.48 Å. The U(1)-Cl(1) bond length is 2.71 Å. There are fourteen inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(4), one O(4), and one O(5) atom. The C(1)-C(4) bond length is 1.49 Å. The C(1)-O(4) bond length is 1.27 Å. The C(1)-O(5) bond length is 1.26 Å. In the second C site, C(2) is bonded in a bent 120 degrees geometry to one C(5), one O(3), and one O(6) atom. The C(2)-C(5) bond length is 1.50 Å. The C(2)-O(3) bond length is 1.26 Å. The C(2)-O(6) bond length is 1.25 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(4) and one H(1) atom. The C(3)-C(4) bond length is 1.38 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(1), one C(10), and one C(3) atom. The C(4)-C(10) bond length is 1.38 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(9) atom. The C(5)-C(6) bond length is 1.41 Å. The C(5)-C(9) bond length is 1.37 Å. In the sixth C site, C(6) is bonded in a single-bond geometry to one C(5) and one H(2) atom. The C(6)-H(2) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(13) and one H(3) atom. The C(7)-C(13) bond length is 1.39 Å. The C(7)-H(3) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(14) and one H(4) atom. The C(8)-C(14) bond length is 1.38 Å. The C(8)-H(4) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(5) and one H(5) atom. The C(9)-H(5) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(4) and one H(6) atom. The C(10)-H(6) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a bent 120 degrees geometry to one C(13) and two equivalent O(2) atoms. The C(11)-C(13) bond length is 1.50 Å. Both C(11)-O(2) bond lengths are 1.25 Å. In the twelfth C site, C(12) is bonded in a bent 120 degrees geometry to one C(14) and two equivalent O(1) atoms. The C(12)-C(14) bond length is 1.51 Å. Both C(12)-O(1) bond lengths are 1.25 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(11) and two equivalent C(7) atoms. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(12) and two equivalent C(8) atoms. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(10) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one U(1) and one C(12) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one U(1) and one C(11) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one U(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted L-shaped geometry to one U(1) and one C(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one U(1) and one C(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one U(1) and one C(2) atom. Cl(1) is bonded in a single-bond geometry to one U(1) atom. Linkers: 13 [O]C(=O)c1ccc(C([O])=O)cc1. Metal clusters: 4 [C]1O[U]23(O1)(O[C]O2)O[C]O[U]12(O[C]O1)(O[C]O2)O[C]O3.[Cl].[Cl]. RCSR code: cap. The MOF has largest included sphere 4.84 A, density 1.57 g/cm3, surface area 2877.09 m2/g, accessible volume 0.34 cm3/g |
POHLUV_clean | TbH4(C2O)6 crystallizes in the monoclinic P2_1/c space group. Tb(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. The Tb(1)-O(1) bond length is 2.50 Å. The Tb(1)-O(2) bond length is 2.62 Å. The Tb(1)-O(3) bond length is 2.45 Å. The Tb(1)-O(5) bond length is 2.34 Å. The Tb(1)-O(6) bond length is 2.28 Å. There is one shorter (2.46 Å) and one longer (2.52 Å) Tb(1)-O(4) bond length. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(4) atom. The C(1)-C(2) bond length is 1.38 Å. The C(1)-C(3) bond length is 1.52 Å. The C(1)-C(4) bond length is 1.39 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(10), and one C(6) atom. The C(2)-C(10) bond length is 1.40 Å. The C(2)-C(6) bond length is 1.51 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(1), one C(11), and one C(5) atom. The C(3)-C(11) bond length is 1.39 Å. The C(3)-C(5) bond length is 1.39 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(1), one C(7), and one H(4) atom. The C(4)-C(7) bond length is 1.38 Å. The C(4)-H(4) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(3) atom. The C(5)-C(11) bond length is 1.40 Å. The C(5)-C(12) bond length is 1.49 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(5), and one O(6) atom. The C(6)-O(5) bond length is 1.25 Å. The C(6)-O(6) bond length is 1.25 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(4), one C(8), and one C(9) atom. The C(7)-C(8) bond length is 1.40 Å. The C(7)-C(9) bond length is 1.50 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(7) and one H(3) atom. The C(8)-H(3) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(1), and one O(3) atom. The C(9)-O(1) bond length is 1.26 Å. The C(9)-O(3) bond length is 1.26 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(2) and one H(2) atom. The C(10)-H(2) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one H(1) atom. The C(11)-H(1) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(2), and one O(4) atom. The C(12)-O(2) bond length is 1.25 Å. The C(12)-O(4) bond length is 1.28 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(11) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(10) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(8) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(4) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted L-shaped geometry to one Tb(1) and one C(9) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Tb(1) and one C(12) atom. In the third O site, O(3) is bonded in a distorted L-shaped geometry to one Tb(1) and one C(9) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to two equivalent Tb(1) and one C(12) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Tb(1) and one C(6) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Tb(1) and one C(6) atom. Linkers: 2 [O]C(=O)c1ccc(C([O])=O)c(-c2cc(C([O])=O)c(-c3cc(C([O])=O)ccc3C([O])=O)cc2C([O])=O)c1. Metal clusters: 4 [Tb]. The MOF has largest included sphere 3.98 A, density 1.85 g/cm3, surface area 2736.41 m2/g, accessible volume 0.23 cm3/g |
INOSIO_clean | CdH22(C5N4)3CH2 is Indium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 02329_fluka molecules and four CdH22(C5N4)3 clusters. In each CdH22(C5N4)3 cluster, Cd(1) is bonded in a rectangular see-saw-like geometry to one N(1), one N(12), one N(6), and one N(7) atom. The Cd(1)-N(1) bond length is 2.27 Å. The Cd(1)-N(12) bond length is 2.30 Å. The Cd(1)-N(6) bond length is 2.35 Å. The Cd(1)-N(7) bond length is 2.27 Å. There are fifteen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(1), one N(3), and one H(1) atom. The C(1)-N(1) bond length is 1.35 Å. The C(1)-N(3) bond length is 1.29 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(2) atom. The C(2)-N(1) bond length is 1.30 Å. The C(2)-N(2) bond length is 1.32 Å. The C(2)-H(2) bond length is 0.93 Å. In the third C site, C(3) is bonded in a 4-coordinate geometry to one C(4); one N(2); and two equivalent H(3,4) atoms. The C(3)-C(4) bond length is 1.46 Å. The C(3)-N(2) bond length is 1.46 Å. Both C(3)-H(3,4) bond lengths are 0.97 Å. In the fourth C site, C(4) is bonded in a water-like geometry to one C(3) and two equivalent H(5,6) atoms. Both C(4)-H(5,6) bond lengths are 0.97 Å. In the fifth C site, C(5) is bonded in a distorted water-like geometry to one C(6) and two equivalent H(7,8) atoms. The C(5)-C(6) bond length is 1.34 Å. Both C(5)-H(7,8) bond lengths are 0.97 Å. In the sixth C site, C(6) is bonded in a distorted tetrahedral geometry to one C(5), one N(4), one H(10), and one H(9) atom. The C(6)-N(4) bond length is 1.62 Å. The C(6)-H(10) bond length is 0.97 Å. The C(6)-H(9) bond length is 0.97 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one N(4), one N(6), and one H(11) atom. The C(7)-N(4) bond length is 1.33 Å. The C(7)-N(6) bond length is 1.33 Å. The C(7)-H(11) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one N(5), one N(6), and one H(12) atom. The C(8)-N(5) bond length is 1.32 Å. The C(8)-N(6) bond length is 1.36 Å. The C(8)-H(12) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one N(7), one N(8), and one H(13) atom. The C(9)-N(7) bond length is 1.35 Å. The C(9)-N(8) bond length is 1.30 Å. The C(9)-H(13) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one N(7), one N(9), and one H(14) atom. The C(10)-N(7) bond length is 1.32 Å. The C(10)-N(9) bond length is 1.32 Å. The C(10)-H(14) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a 3-coordinate geometry to one N(9) and two equivalent H(15,16) atoms. The C(11)-N(9) bond length is 1.47 Å. Both C(11)-H(15,16) bond lengths are 0.97 Å. In the twelfth C site, C(13) is bonded in a water-like geometry to one C(14), one H(19), and one H(20) atom. The C(13)-C(14) bond length is 1.40 Å. The C(13)-H(19) bond length is 0.97 Å. The C(13)-H(20) bond length is 0.97 Å. In the thirteenth C site, C(14) is bonded in a 4-coordinate geometry to one C(13), one N(10), one H(21), and one H(22) atom. The C(14)-N(10) bond length is 1.49 Å. The C(14)-H(21) bond length is 0.97 Å. The C(14)-H(22) bond length is 0.97 Å. In the fourteenth C site, C(15) is bonded in a trigonal planar geometry to one N(11), one N(12), and one H(23) atom. The C(15)-N(11) bond length is 1.33 Å. The C(15)-N(12) bond length is 1.41 Å. The C(15)-H(23) bond length is 0.93 Å. In the fifteenth C site, C(16) is bonded in a trigonal planar geometry to one N(10), one N(12), and one H(24) atom. The C(16)-N(10) bond length is 1.34 Å. The C(16)-N(12) bond length is 1.32 Å. The C(16)-H(24) bond length is 0.93 Å. There are twelve inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(1), and one C(2) atom. In the second N site, N(2) is bonded in a 3-coordinate geometry to one C(2), one C(3), and one N(3) atom. The N(2)-N(3) bond length is 1.37 Å. In the third N site, N(3) is bonded in a distorted single-bond geometry to one C(1) and one N(2) atom. In the fourth N site, N(4) is bonded in a 3-coordinate geometry to one C(6), one C(7), and one N(5) atom. The N(4)-N(5) bond length is 1.33 Å. In the fifth N site, N(5) is bonded in a distorted water-like geometry to one C(8) and one N(4) atom. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(7), and one C(8) atom. In the seventh N site, N(7) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(10), and one C(9) atom. In the eighth N site, N(8) is bonded in a distorted water-like geometry to one C(9) and one N(9) atom. The N(8)-N(9) bond length is 1.34 Å. In the ninth N site, N(9) is bonded in a 3-coordinate geometry to one C(10), one C(11), and one N(8) atom. In the tenth N site, N(10) is bonded in a distorted trigonal planar geometry to one C(14), one C(16), and one N(11) atom. The N(10)-N(11) bond length is 1.37 Å. In the eleventh N site, N(11) is bonded in a distorted water-like geometry to one C(15) and one N(10) atom. In the twelfth N site, N(12) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(15), and one C(16) atom. There are eighteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3,4) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(5,6) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(7,8) is bonded in a single-bond geometry to one C(5) atom. In the sixth H site, H(9) is bonded in a single-bond geometry to one C(6) atom. In the seventh H site, H(10) is bonded in a single-bond geometry to one C(6) atom. In the eighth H site, H(11) is bonded in a single-bond geometry to one C(7) atom. In the ninth H site, H(12) is bonded in a single-bond geometry to one C(8) atom. In the tenth H site, H(13) is bonded in a single-bond geometry to one C(9) atom. In the eleventh H site, H(14) is bonded in a single-bond geometry to one C(10) atom. In the twelfth H site, H(15,16) is bonded in a single-bond geometry to one C(11) atom. In the thirteenth H site, H(19) is bonded in a single-bond geometry to one C(13) atom. In the fourteenth H site, H(20) is bonded in a single-bond geometry to one C(13) atom. In the fifteenth H site, H(21) is bonded in a single-bond geometry to one C(14) atom. In the sixteenth H site, H(22) is bonded in a single-bond geometry to one C(14) atom. In the seventeenth H site, H(23) is bonded in a single-bond geometry to one C(15) atom. In the eighteenth H site, H(24) is bonded in a single-bond geometry to one C(16) atom. Linkers: 5 [CH]1N=C[N]N1CCCCn1cncn1 ,1 c1ncn(CCCCn2cncn2)n1 ,2 [CH]1N=C[N]N1CCCCN1[CH]N=C[N]1. Metal clusters: 4 [Cd]. The MOF has largest included sphere 8.79 A, density 0.93 g/cm3, surface area 5027.51 m2/g, accessible volume 0.66 cm3/g |
IYOTAT_clean | TbC24H12(NO2)3 crystallizes in the monoclinic C2/c space group. Tb(1) is bonded in a 7-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), and two equivalent O(2) atoms. The Tb(1)-O(1) bond length is 2.45 Å. The Tb(1)-O(3) bond length is 2.40 Å. The Tb(1)-O(4) bond length is 2.43 Å. The Tb(1)-O(5) bond length is 2.35 Å. The Tb(1)-O(6) bond length is 2.33 Å. There is one shorter (2.32 Å) and one longer (2.80 Å) Tb(1)-O(2) bond length. There are twenty-four inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(23), one N(2), and one N(3) atom. The C(1)-C(23) bond length is 1.47 Å. The C(1)-N(2) bond length is 1.34 Å. The C(1)-N(3) bond length is 1.33 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(8), one N(1), and one N(2) atom. The C(2)-C(8) bond length is 1.48 Å. The C(2)-N(1) bond length is 1.34 Å. The C(2)-N(2) bond length is 1.34 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(16), one N(1), and one N(3) atom. The C(3)-C(16) bond length is 1.49 Å. The C(3)-N(1) bond length is 1.33 Å. The C(3)-N(3) bond length is 1.34 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(1), and one O(4) atom. The C(4)-C(9) bond length is 1.50 Å. The C(4)-O(1) bond length is 1.24 Å. The C(4)-O(4) bond length is 1.26 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(6) atom. The C(5)-C(10) bond length is 1.40 Å. The C(5)-C(11) bond length is 1.37 Å. The C(5)-C(6) bond length is 1.50 Å. In the sixth C site, C(6) is bonded in a bent 120 degrees geometry to one C(5), one O(2), and one O(3) atom. The C(6)-O(2) bond length is 1.25 Å. The C(6)-O(3) bond length is 1.26 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(10), one C(16), and one H(1) atom. The C(7)-C(10) bond length is 1.38 Å. The C(7)-C(16) bond length is 1.37 Å. The C(7)-H(1) bond length is 0.95 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(12), one C(18), and one C(2) atom. The C(8)-C(12) bond length is 1.37 Å. The C(8)-C(18) bond length is 1.39 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(15), one C(19), and one C(4) atom. The C(9)-C(15) bond length is 1.38 Å. The C(9)-C(19) bond length is 1.40 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(5), one C(7), and one H(2) atom. The C(10)-H(2) bond length is 0.95 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(5) and one H(3) atom. The C(11)-H(3) bond length is 0.95 Å. In the twelfth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(15), one C(8), and one H(4) atom. The C(12)-C(15) bond length is 1.40 Å. The C(12)-H(4) bond length is 0.95 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(17), one O(5), and one O(6) atom. The C(13)-C(17) bond length is 1.51 Å. The C(13)-O(5) bond length is 1.23 Å. The C(13)-O(6) bond length is 1.26 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(17), one C(21), and one H(5) atom. The C(14)-C(17) bond length is 1.39 Å. The C(14)-C(21) bond length is 1.39 Å. The C(14)-H(5) bond length is 0.95 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(12), one C(9), and one H(6) atom. The C(15)-H(6) bond length is 0.95 Å. In the sixteenth C site, C(16) is bonded in a trigonal planar geometry to one C(20), one C(3), and one C(7) atom. The C(16)-C(20) bond length is 1.39 Å. In the seventeenth C site, C(17) is bonded in a trigonal planar geometry to one C(13), one C(14), and one C(22) atom. The C(17)-C(22) bond length is 1.38 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(19), one C(8), and one H(7) atom. The C(18)-C(19) bond length is 1.39 Å. The C(18)-H(7) bond length is 0.95 Å. In the nineteenth C site, C(19) is bonded in a distorted trigonal planar geometry to one C(18), one C(9), and one H(8) atom. The C(19)-H(8) bond length is 0.95 Å. In the twentieth C site, C(20) is bonded in a single-bond geometry to one C(16) and one H(9) atom. The C(20)-H(9) bond length is 0.95 Å. In the twenty-first C site, C(21) is bonded in a distorted trigonal planar geometry to one C(14), one C(23), and one H(10) atom. The C(21)-C(23) bond length is 1.38 Å. The C(21)-H(10) bond length is 0.95 Å. In the twenty-second C site, C(22) is bonded in a distorted single-bond geometry to one C(17) and one H(11) atom. The C(22)-H(11) bond length is 0.95 Å. In the twenty-third C site, C(23) is bonded in a trigonal planar geometry to one C(1), one C(21), and one C(24) atom. The C(23)-C(24) bond length is 1.40 Å. In the twenty-fourth C site, C(24) is bonded in a single-bond geometry to one C(23) and one H(12) atom. The C(24)-H(12) bond length is 0.95 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a bent 120 degrees geometry to one C(2) and one C(3) atom. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one C(1) and one C(2) atom. In the third N site, N(3) is bonded in a bent 120 degrees geometry to one C(1) and one C(3) atom. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(7) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(10) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(11) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(12) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(14) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(15) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(18) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(19) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(20) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(21) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(22) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(24) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted L-shaped geometry to one Tb(1) and one C(4) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Tb(1) and one C(6) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one Tb(1) and one C(6) atom. In the fourth O site, O(4) is bonded in a distorted L-shaped geometry to one Tb(1) and one C(4) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Tb(1) and one C(13) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Tb(1) and one C(13) atom. Linkers: 8 [O]C(=O)c1ccc(cc1)C1=NC(=[N]=C([N]1)c1ccc(cc1)C(=O)[O])c1ccc(cc1)C(=O)[O]. Metal clusters: 4 [C]1O[Tb]234(O1)O[C]O[Tb]1(O[C]O1)(O[C]O2)(O[C]O3)O[C]O4. RCSR code: esg. The MOF has largest included sphere 6.13 A, density 0.95 g/cm3, surface area 3721.18 m2/g, accessible volume 0.69 cm3/g |
EHUTAE_clean | CuH23(C13O2)2 crystallizes in the trigonal R-3 space group. Cu(1) is bonded in a distorted square co-planar geometry to one O(1), one O(2), one O(3), and one O(4) atom. The Cu(1)-O(1) bond length is 1.95 Å. The Cu(1)-O(2) bond length is 1.97 Å. The Cu(1)-O(3) bond length is 1.96 Å. The Cu(1)-O(4) bond length is 1.98 Å. There are twenty-six inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(2), and one O(3) atom. The C(1)-C(2) bond length is 1.42 Å. The C(1)-O(2) bond length is 1.30 Å. The C(1)-O(3) bond length is 1.24 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. The C(2)-C(3) bond length is 1.36 Å. The C(2)-C(4) bond length is 1.37 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(5), and one H(1) atom. The C(3)-C(5) bond length is 1.44 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(2), one C(6), and one H(2) atom. The C(4)-C(6) bond length is 1.38 Å. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(3), one C(7), and one C(8) atom. The C(5)-C(7) bond length is 1.41 Å. The C(5)-C(8) bond length is 1.41 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(4), one C(7), and one C(9) atom. The C(6)-C(7) bond length is 1.36 Å. The C(6)-C(9) bond length is 1.54 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(5), one C(6), and one H(3) atom. The C(7)-H(3) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(1), and one O(4) atom. The C(8)-O(1) bond length is 1.24 Å. The C(8)-O(4) bond length is 1.30 Å. In the ninth C site, C(9) is bonded in a 5-coordinate geometry to one C(10), one C(11), one C(21), one C(24), and one C(6) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-C(11) bond length is 1.40 Å. The C(9)-C(21) bond length is 1.39 Å. The C(9)-C(24) bond length is 1.39 Å. In the tenth C site, C(10) is bonded in a 4-coordinate geometry to one C(12), one C(13), one C(24), and one C(9) atom. The C(10)-C(12) bond length is 1.50 Å. The C(10)-C(13) bond length is 1.40 Å. The C(10)-C(24) bond length is 1.37 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(14), one C(9), and one H(4) atom. The C(11)-C(14) bond length is 1.40 Å. The C(11)-H(4) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a trigonal non-coplanar geometry to one C(10), one H(5), one H(6), and one H(7) atom. The C(12)-H(5) bond length is 0.96 Å. The C(12)-H(6) bond length is 0.96 Å. The C(12)-H(7) bond length is 0.96 Å. In the thirteenth C site, C(13) is bonded in a single-bond geometry to one C(10), one C(15), and one H(8) atom. The C(13)-C(15) bond length is 1.39 Å. The C(13)-H(8) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a 4-coordinate geometry to one C(11), one C(15), one C(16), and one C(22) atom. The C(14)-C(15) bond length is 1.39 Å. The C(14)-C(16) bond length is 1.50 Å. The C(14)-C(22) bond length is 1.39 Å. In the fifteenth C site, C(15) is bonded in a 5-coordinate geometry to one C(13), one C(14), one C(17), one C(22), and one C(23) atom. The C(15)-C(17) bond length is 1.55 Å. The C(15)-C(22) bond length is 1.39 Å. The C(15)-C(23) bond length is 1.39 Å. In the sixteenth C site, C(16) is bonded in a trigonal non-coplanar geometry to one C(14), one H(10), one H(11), and one H(9) atom. The C(16)-H(10) bond length is 0.96 Å. The C(16)-H(11) bond length is 0.95 Å. The C(16)-H(9) bond length is 0.96 Å. In the seventeenth C site, C(17) is bonded in a trigonal planar geometry to one C(15), one C(18), and one C(19) atom. The C(17)-C(18) bond length is 1.42 Å. The C(17)-C(19) bond length is 1.47 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(17), one C(19), and one H(12) atom. The C(18)-C(19) bond length is 1.47 Å. The C(18)-H(12) bond length is 0.93 Å. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one C(17), one C(18), and one C(20) atom. The C(19)-C(20) bond length is 1.50 Å. In the twentieth C site, C(20) is bonded in a trigonal non-coplanar geometry to one C(19), one H(13), one H(14), and one H(15) atom. The C(20)-H(13) bond length is 0.96 Å. The C(20)-H(14) bond length is 0.96 Å. The C(20)-H(15) bond length is 0.96 Å. In the twenty-first C site, C(21) is bonded in a distorted single-bond geometry to one C(22); one C(9); and one H(16,17) atom. The C(21)-C(22) bond length is 1.40 Å. The C(21)-H(16,17) bond length is 0.93 Å. In the twenty-second C site, C(22) is bonded in a 4-coordinate geometry to one C(14), one C(15), one C(21), and one C(26) atom. The C(22)-C(26) bond length is 1.50 Å. In the twenty-third C site, C(23) is bonded in a distorted single-bond geometry to one C(15); one C(24); and one H(16,17) atom. The C(23)-C(24) bond length is 1.40 Å. The C(23)-H(16,17) bond length is 0.93 Å. In the twenty-fourth C site, C(24) is bonded in a 4-coordinate geometry to one C(10), one C(23), one C(25), and one C(9) atom. The C(24)-C(25) bond length is 1.50 Å. In the twenty-fifth C site, C(25) is bonded in a trigonal non-coplanar geometry to one C(24), one H(18), one H(19), and one H(20) atom. The C(25)-H(18) bond length is 0.96 Å. The C(25)-H(19) bond length is 0.96 Å. The C(25)-H(20) bond length is 0.96 Å. In the twenty-sixth C site, C(26) is bonded in a trigonal non-coplanar geometry to one C(22), one H(21), one H(22), and one H(23) atom. The C(26)-H(21) bond length is 0.96 Å. The C(26)-H(22) bond length is 0.96 Å. The C(26)-H(23) bond length is 0.96 Å. There are twenty-two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(11) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(12) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(12) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(12) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(13) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(16) atom. In the tenth H site, H(10) is bonded in a distorted single-bond geometry to one C(16) and one H(12) atom. The H(10)-H(12) bond length is 0.81 Å. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(16) atom. In the twelfth H site, H(12) is bonded in a bent 120 degrees geometry to one C(18) and one H(10) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(20) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(20) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(20) atom. In the sixteenth H site, H(16,17) is bonded in a single-bond geometry to one C(21) atom. In the seventeenth H site, H(18) is bonded in a single-bond geometry to one C(25) atom. In the eighteenth H site, H(19) is bonded in a single-bond geometry to one C(25) atom. In the nineteenth H site, H(20) is bonded in a single-bond geometry to one C(25) atom. In the twentieth H site, H(21) is bonded in a single-bond geometry to one C(26) atom. In the twenty-first H site, H(22) is bonded in a single-bond geometry to one C(26) atom. In the twenty-second H site, H(23) is bonded in a single-bond geometry to one C(26) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(8) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cu(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Cu(1) and one C(8) atom. Linkers: 9 C[C@]12[C@@H]3[C@@H]4[C@@]1(C)[C@]21[C@@H]2[C@H]1[C@@]1(C)[C@]2(C)[C@]431.C[C@]12[C@@H]3[C@@H]4[C@@]1(C)[C@]21[C@@H]2[C@H]1[C@@]1(C)[C@]2(C)[C@]431.[CH]=[C][C]C.[CH]=[C][C]C.[O]C(=O)c1c[c]cc(C([O])=O)c1.[O]C(=O)c1c[c]cc(C([O])=O)c1. Metal clusters: 9 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: nbo. The MOF has largest included sphere 11.64 A, density 0.73 g/cm3, surface area 4256.71 m2/g, accessible volume 0.88 cm3/g |
HEGPAL_clean | CoGa3C6P4H22(N3O8)2(CH2)2 crystallizes in the trigonal R3 space group. The structure consists of eighteen 02329_fluka molecules inside a CoGa3C6P4H22(N3O8)2 framework. In the CoGa3C6P4H22(N3O8)2 framework, Co(1) is bonded to one O(11), one O(2), one O(5), and one O(6) atom to form CoO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Co(1)-O(11) bond length is 1.84 Å. The Co(1)-O(2) bond length is 1.83 Å. The Co(1)-O(5) bond length is 1.84 Å. The Co(1)-O(6) bond length is 1.85 Å. There are two inequivalent Ga sites. In the first Ga site, Ga(1,3) is bonded to one N(1), one N(2), one N(3), one O(1), one O(15), and one O(16) atom to form GaN3O3 octahedra that share a cornercorner with one P(1)O4 tetrahedra and corners with two equivalent P(4)O4 tetrahedra. The Ga(1,3)-N(1) bond length is 2.07 Å. The Ga(1,3)-N(2) bond length is 2.06 Å. The Ga(1,3)-N(3) bond length is 2.06 Å. The Ga(1,3)-O(1) bond length is 1.95 Å. The Ga(1,3)-O(15) bond length is 2.00 Å. The Ga(1,3)-O(16) bond length is 1.90 Å. In the second Ga site, Ga(2) is bonded to one O(10), one O(13), one O(14), and one O(3) atom to form GaO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The Ga(2)-O(10) bond length is 1.83 Å. The Ga(2)-O(13) bond length is 1.84 Å. The Ga(2)-O(14) bond length is 1.85 Å. The Ga(2)-O(3) bond length is 1.84 Å. There are three inequivalent C sites. In the first C site, C(2,6) is bonded in a 3-coordinate geometry to one N(2); one H(8,21); and one H(9,22) atom. The C(2,6)-N(2) bond length is 1.47 Å. The C(2,6)-H(8,21) bond length is 0.98 Å. The C(2,6)-H(9,22) bond length is 1.03 Å. In the second C site, C(3,7) is bonded in a 3-coordinate geometry to one N(2); one H(10,23); and one H(11,24) atom. The C(3,7)-N(2) bond length is 1.46 Å. The C(3,7)-H(10,23) bond length is 1.03 Å. The C(3,7)-H(11,24) bond length is 0.96 Å. In the third C site, C(4,8) is bonded in a 3-coordinate geometry to one N(3); one H(12,25); and one H(13,26) atom. The C(4,8)-N(3) bond length is 1.49 Å. The C(4,8)-H(12,25) bond length is 0.95 Å. The C(4,8)-H(13,26) bond length is 1.09 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one Ga(1,3)N3O3 octahedra; a cornercorner with one Co(1)O4 tetrahedra; and a cornercorner with one Ga(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. The P(1)-O(1) bond length is 1.53 Å. The P(1)-O(2) bond length is 1.56 Å. The P(1)-O(3) bond length is 1.57 Å. The P(1)-O(4) bond length is 1.49 Å. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Ga(1,3)N3O3 octahedra and corners with two equivalent Co(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-41°. The P(2)-O(5) bond length is 1.55 Å. The P(2)-O(6) bond length is 1.56 Å. The P(2)-O(7) bond length is 1.50 Å. The P(2)-O(8) bond length is 1.52 Å. In the third P site, P(3) is bonded to one O(10), one O(11), one O(12), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Ga(1,3)N3O3 octahedra; a cornercorner with one Co(1)O4 tetrahedra; and a cornercorner with one Ga(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. The P(3)-O(10) bond length is 1.56 Å. The P(3)-O(11) bond length is 1.57 Å. The P(3)-O(12) bond length is 1.49 Å. The P(3)-O(9) bond length is 1.53 Å. In the fourth P site, P(4) is bonded to one O(13), one O(14), one O(15), and one O(16) atom to form PO4 tetrahedra that share corners with two equivalent Ga(1,3)N3O3 octahedra and corners with two equivalent Ga(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-41°. The P(4)-O(13) bond length is 1.55 Å. The P(4)-O(14) bond length is 1.56 Å. The P(4)-O(15) bond length is 1.50 Å. The P(4)-O(16) bond length is 1.52 Å. There are six inequivalent N sites. In the first N site, N(4) is bonded in a distorted bent 120 degrees geometry to one Ga(1,3); one H(1,14); and one H(2,15) atom. The N(4)-Ga(1,3) bond length is 2.07 Å. The N(4)-H(1,14) bond length is 0.90 Å. The N(4)-H(2,15) bond length is 0.93 Å. In the second N site, N(5) is bonded in a distorted single-bond geometry to one Ga(1,3); one C(2,6); one C(3,7); and one H(3,16) atom. The N(5)-Ga(1,3) bond length is 2.06 Å. The N(5)-C(2,6) bond length is 1.47 Å. The N(5)-C(3,7) bond length is 1.46 Å. The N(5)-H(3,16) bond length is 0.92 Å. In the third N site, N(6) is bonded in a 2-coordinate geometry to one Ga(1,3); one C(4,8); one H(4,17); and one H(5,18) atom. The N(6)-Ga(1,3) bond length is 2.06 Å. The N(6)-C(4,8) bond length is 1.49 Å. The N(6)-H(4,17) bond length is 0.91 Å. The N(6)-H(5,18) bond length is 0.86 Å. In the fourth N site, N(1) is bonded in a distorted bent 120 degrees geometry to one Ga(1,3); one H(1,14); and one H(2,15) atom. The N(1)-H(1,14) bond length is 0.90 Å. The N(1)-H(2,15) bond length is 0.93 Å. In the fifth N site, N(2) is bonded in a distorted single-bond geometry to one Ga(1,3); one C(2,6); one C(3,7); and one H(3,16) atom. The N(2)-H(3,16) bond length is 0.92 Å. In the sixth N site, N(3) is bonded in a 2-coordinate geometry to one Ga(1,3); one C(4,8); one H(4,17); and one H(5,18) atom. The N(3)-H(4,17) bond length is 0.91 Å. The N(3)-H(5,18) bond length is 0.86 Å. There are eleven inequivalent H sites. In the first H site, H(1,14) is bonded in a single-bond geometry to one N(1) atom. In the second H site, H(2,15) is bonded in a single-bond geometry to one N(1) atom. In the third H site, H(3,16) is bonded in a single-bond geometry to one N(2) atom. In the fourth H site, H(4,17) is bonded in a single-bond geometry to one N(3) atom. In the fifth H site, H(5,18) is bonded in a single-bond geometry to one N(3) atom. In the sixth H site, H(8,21) is bonded in a single-bond geometry to one C(2,6) atom. In the seventh H site, H(9,22) is bonded in a single-bond geometry to one C(2,6) atom. In the eighth H site, H(10,23) is bonded in a single-bond geometry to one C(3,7) atom. In the ninth H site, H(11,24) is bonded in a single-bond geometry to one C(3,7) atom. In the tenth H site, H(12,25) is bonded in a single-bond geometry to one C(4,8) atom. In the eleventh H site, H(13,26) is bonded in a single-bond geometry to one C(4,8) atom. There are sixteen inequivalent O sites. In the first O site, O(11) is bonded in a bent 120 degrees geometry to one Co(1) and one P(3) atom. In the second O site, O(12) is bonded in a single-bond geometry to one P(3) atom. In the third O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Ga(1,3) and one P(1) atom. In the fourth O site, O(2) is bonded in a bent 120 degrees geometry to one Co(1) and one P(1) atom. In the fifth O site, O(3) is bonded in a bent 120 degrees geometry to one Ga(2) and one P(1) atom. In the sixth O site, O(4) is bonded in a single-bond geometry to one P(1) atom. In the seventh O site, O(5) is bonded in a bent 120 degrees geometry to one Co(1) and one P(2) atom. In the eighth O site, O(6) is bonded in a bent 120 degrees geometry to one Co(1) and one P(2) atom. In the ninth O site, O(7) is bonded in a bent 150 degrees geometry to one Ga(1,3) and one P(2) atom. The O(7)-Ga(1,3) bond length is 2.00 Å. In the tenth O site, O(8) is bonded in a bent 150 degrees geometry to one Ga(1,3) and one P(2) atom. The O(8)-Ga(1,3) bond length is 1.90 Å. In the eleventh O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Ga(1,3) and one P(3) atom. The O(9)-Ga(1,3) bond length is 1.95 Å. In the twelfth O site, O(10) is bonded in a bent 120 degrees geometry to one Ga(2) and one P(3) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one Ga(2) and one P(4) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one Ga(2) and one P(4) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Ga(1,3) and one P(4) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Ga(1,3) and one P(4) atom. Linkers: 36 [O]P([O])([O])=O ,2 NCCNCCN. Metal clusters: 27 [Ga] ,9 [Co]. The MOF has largest included sphere 5.90 A, density 1.94 g/cm3, surface area 2851.07 m2/g, accessible volume 0.21 cm3/g |
IKETUN_clean | Cu(C3O2)2 crystallizes in the cubic Fm-3m space group. Cu(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(1) atoms. All Cu(1)-O(1) bond lengths are 1.93 Å. There are three inequivalent C sites. In the first C site, C(2) is bonded in a bent 120 degrees geometry to one C(3) and two equivalent O(1) atoms. The C(2)-C(3) bond length is 1.53 Å. Both C(2)-O(1) bond lengths are 1.27 Å. In the second C site, C(3) is bonded in a trigonal planar geometry to one C(2) and two equivalent C(1) atoms. Both C(3)-C(1) bond lengths are 1.40 Å. In the third C site, C(1) is bonded in a bent 120 degrees geometry to two equivalent C(3) atoms. O(1) is bonded in a distorted single-bond geometry to one Cu(1) and one C(2) atom. Linkers: 32 [O]C(=O)c1[c]c(C([O])=O)[c]c(C([O])=O)[c]1. Metal clusters: 24 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: tbo. The MOF has largest included sphere 13.23 A, density 0.87 g/cm3, surface area 3156.31 m2/g, accessible volume 0.89 cm3/g |
PEDMOB_clean | Cu2C19P3N2H17O9 crystallizes in the orthorhombic Pbam space group. Cu(1) is bonded in a rectangular see-saw-like geometry to one N(1), one O(1), one O(4), and one O(5) atom. The Cu(1)-N(1) bond length is 2.02 Å. The Cu(1)-O(1) bond length is 1.92 Å. The Cu(1)-O(4) bond length is 1.93 Å. The Cu(1)-O(5) bond length is 2.08 Å. There are eleven inequivalent C sites. In the first C site, C(9) is bonded in a distorted single-bond geometry to two equivalent C(1) and one H(9) atom. Both C(9)-C(1) bond lengths are 1.39 Å. The C(9)-H(9) bond length is 0.83 Å. In the second C site, C(10) is bonded in a trigonal planar geometry to two equivalent C(2) and one P(2) atom. Both C(10)-C(2) bond lengths are 1.39 Å. The C(10)-P(2) bond length is 1.80 Å. In the third C site, C(11) is bonded in a water-like geometry to two equivalent C(6) atoms. Both C(11)-C(6) bond lengths are 1.54 Å. In the fourth C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(9), and one P(1) atom. The C(1)-C(2) bond length is 1.40 Å. The C(1)-P(1) bond length is 1.81 Å. In the fifth C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(10), and one H(2) atom. The C(2)-H(2) bond length is 0.96 Å. In the sixth C site, C(3) is bonded in a distorted single-bond geometry to one C(4), one C(7), and one H(3) atom. The C(3)-C(4) bond length is 1.37 Å. The C(3)-C(7) bond length is 1.32 Å. The C(3)-H(3) bond length is 0.96 Å. In the seventh C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(6) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-C(6) bond length is 1.52 Å. In the eighth C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one H(4) atom. The C(5)-H(4) bond length is 0.96 Å. In the ninth C site, C(6) is bonded in a water-like geometry to one C(11), one C(4), one H(5), and one H(6) atom. The C(6)-H(5) bond length is 0.96 Å. The C(6)-H(6) bond length is 0.96 Å. In the tenth C site, C(7) is bonded in a distorted trigonal planar geometry to one C(3), one N(1), and one H(7) atom. The C(7)-N(1) bond length is 1.42 Å. The C(7)-H(7) bond length is 0.96 Å. In the eleventh C site, C(8) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(8) atom. The C(8)-N(1) bond length is 1.35 Å. The C(8)-H(8) bond length is 0.92 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a distorted tetrahedral geometry to one C(1), one O(1), one O(2), and one O(3) atom. The P(1)-O(1) bond length is 1.51 Å. The P(1)-O(2) bond length is 1.57 Å. The P(1)-O(3) bond length is 1.51 Å. In the second P site, P(2) is bonded in a tetrahedral geometry to one C(10), one O(5), and two equivalent O(4) atoms. The P(2)-O(5) bond length is 1.55 Å. Both P(2)-O(4) bond lengths are 1.51 Å. N(1) is bonded in a trigonal planar geometry to one Cu(1), one C(7), and one C(8) atom. There are nine inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(2) atom. The H(1)-O(2) bond length is 0.84 Å. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(6) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(6) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(7) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(8) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(9) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Cu(1) and one P(1) atom. In the second O site, O(2) is bonded in a water-like geometry to one P(1) and one H(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu(1) and one P(2) atom. Linkers: 2 [O][P]c1cc([P][O])cc(P([O])([O])=O)c1 ,4 [C](Cc1ccncc1)Cc1ccncc1 ,2 [O]P([O])(=O)c1cc(P([O])(=O)O)cc(P([O])(=O)O)c1. Metal clusters: 2 [O]P(O)O[Cu]OP1O[Cu](OP([O])O)OP(O[Cu]OP([O])O)O[Cu](OP([O])O)O1. RCSR code: sql. The MOF has largest included sphere 6.14 A, density 1.48 g/cm3, surface area 3464.20 m2/g, accessible volume 0.33 cm3/g |
WEHJEA_clean | (ZnC7H3O4)4C9H8O4 crystallizes in the tetragonal P4_12_12 space group. The structure consists of eight 1,3-dimethoxy-2,2-bis(methoxymethyl)propane molecules inside a ZnC7H3O4 framework. In the ZnC7H3O4 framework, there are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 4-coordinate geometry to one O(15), one O(16), one O(2), and one O(9) atom. The Zn(1)-O(15) bond length is 2.05 Å. The Zn(1)-O(16) bond length is 2.20 Å. The Zn(1)-O(2) bond length is 1.92 Å. The Zn(1)-O(9) bond length is 1.91 Å. In the second Zn site, Zn(2) is bonded in a 4-coordinate geometry to one O(1), one O(10), one O(3), and one O(4) atom. The Zn(2)-O(1) bond length is 1.92 Å. The Zn(2)-O(10) bond length is 1.99 Å. The Zn(2)-O(3) bond length is 2.17 Å. The Zn(2)-O(4) bond length is 2.14 Å. In the third Zn site, Zn(3) is bonded in a distorted water-like geometry to one O(12) and one O(6) atom. The Zn(3)-O(12) bond length is 2.01 Å. The Zn(3)-O(6) bond length is 1.94 Å. In the fourth Zn site, Zn(4) is bonded in a 5-coordinate geometry to one O(11), one O(14), one O(5), one O(7), and one O(8) atom. The Zn(4)-O(11) bond length is 1.91 Å. The Zn(4)-O(14) bond length is 2.02 Å. The Zn(4)-O(5) bond length is 1.93 Å. The Zn(4)-O(7) bond length is 2.27 Å. The Zn(4)-O(8) bond length is 2.01 Å. There are twenty-eight inequivalent C sites. In the first C site, C(7) is bonded in a distorted single-bond geometry to one C(8) and one H(9) atom. The C(7)-C(8) bond length is 1.39 Å. The C(7)-H(9) bond length is 0.93 Å. In the second C site, C(8) is bonded in a trigonal planar geometry to one C(10), one C(7), and one C(9) atom. The C(8)-C(10) bond length is 1.35 Å. The C(8)-C(9) bond length is 1.60 Å. In the third C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(1), and one O(2) atom. The C(9)-O(1) bond length is 1.24 Å. The C(9)-O(2) bond length is 1.33 Å. In the fourth C site, C(10) is bonded in a distorted single-bond geometry to one C(11), one C(8), and one H(10) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-H(10) bond length is 0.93 Å. In the fifth C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(13) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-C(13) bond length is 1.43 Å. In the sixth C site, C(12) is bonded in a distorted single-bond geometry to one C(11) and one H(11) atom. The C(12)-H(11) bond length is 0.93 Å. In the seventh C site, C(13) is bonded in a bent 120 degrees geometry to one C(11), one O(5), and one O(6) atom. The C(13)-O(5) bond length is 1.29 Å. The C(13)-O(6) bond length is 1.24 Å. In the eighth C site, C(15) is bonded in a distorted single-bond geometry to one C(16) and one H(12) atom. The C(15)-C(16) bond length is 1.39 Å. The C(15)-H(12) bond length is 0.93 Å. In the ninth C site, C(16) is bonded in a trigonal planar geometry to one C(15), one C(17), and one C(18) atom. The C(16)-C(17) bond length is 1.61 Å. The C(16)-C(18) bond length is 1.34 Å. In the tenth C site, C(17) is bonded in a bent 120 degrees geometry to one C(16), one O(15), and one O(16) atom. The C(17)-O(15) bond length is 1.13 Å. The C(17)-O(16) bond length is 1.11 Å. In the eleventh C site, C(18) is bonded in a distorted single-bond geometry to one C(16), one C(19), and one H(13) atom. The C(18)-C(19) bond length is 1.39 Å. The C(18)-H(13) bond length is 0.93 Å. In the twelfth C site, C(19) is bonded in a trigonal planar geometry to one C(18), one C(20), and one C(21) atom. The C(19)-C(20) bond length is 1.39 Å. The C(19)-C(21) bond length is 1.50 Å. In the thirteenth C site, C(20) is bonded in a distorted single-bond geometry to one C(19) and one H(14) atom. The C(20)-H(14) bond length is 0.93 Å. In the fourteenth C site, C(21) is bonded in a bent 120 degrees geometry to one C(19), one O(11), and one O(12) atom. The C(21)-O(11) bond length is 1.27 Å. The C(21)-O(12) bond length is 1.24 Å. In the fifteenth C site, C(23) is bonded in a distorted single-bond geometry to one C(24) and one H(15) atom. The C(23)-C(24) bond length is 1.39 Å. The C(23)-H(15) bond length is 0.93 Å. In the sixteenth C site, C(24) is bonded in a trigonal planar geometry to one C(23), one C(25), and one C(26) atom. The C(24)-C(25) bond length is 1.54 Å. The C(24)-C(26) bond length is 1.37 Å. In the seventeenth C site, C(25) is bonded in a bent 120 degrees geometry to one C(24), one O(10), and one O(9) atom. The C(25)-O(10) bond length is 1.22 Å. The C(25)-O(9) bond length is 1.31 Å. In the eighteenth C site, C(26) is bonded in a distorted single-bond geometry to one C(24), one C(27), and one H(16) atom. The C(26)-C(27) bond length is 1.39 Å. The C(26)-H(16) bond length is 0.93 Å. In the nineteenth C site, C(27) is bonded in a trigonal planar geometry to one C(26), one C(28), and one C(29) atom. The C(27)-C(28) bond length is 1.39 Å. The C(27)-C(29) bond length is 1.51 Å. In the twentieth C site, C(28) is bonded in a single-bond geometry to one C(27) and one H(17) atom. The C(28)-H(17) bond length is 0.93 Å. In the twenty-first C site, C(29) is bonded in a distorted bent 120 degrees geometry to one C(27), one O(3), and one O(4) atom. The C(29)-O(3) bond length is 1.20 Å. The C(29)-O(4) bond length is 1.26 Å. In the twenty-second C site, C(31) is bonded in a distorted single-bond geometry to one C(32) and one H(18) atom. The C(31)-C(32) bond length is 1.39 Å. The C(31)-H(18) bond length is 0.93 Å. In the twenty-third C site, C(32) is bonded in a trigonal planar geometry to one C(31), one C(33), and one C(34) atom. The C(32)-C(33) bond length is 1.50 Å. The C(32)-C(34) bond length is 1.42 Å. In the twenty-fourth C site, C(33) is bonded in a distorted bent 120 degrees geometry to one C(32), one O(7), and one O(8) atom. The C(33)-O(7) bond length is 1.15 Å. The C(33)-O(8) bond length is 1.30 Å. In the twenty-fifth C site, C(34) is bonded in a distorted single-bond geometry to one C(32), one C(35), and one H(19) atom. The C(34)-C(35) bond length is 1.39 Å. The C(34)-H(19) bond length is 0.93 Å. In the twenty-sixth C site, C(35) is bonded in a trigonal planar geometry to one C(34), one C(36), and one C(37) atom. The C(35)-C(36) bond length is 1.39 Å. The C(35)-C(37) bond length is 1.49 Å. In the twenty-seventh C site, C(36) is bonded in a single-bond geometry to one C(35) and one H(20) atom. The C(36)-H(20) bond length is 0.93 Å. In the twenty-eighth C site, C(37) is bonded in a bent 120 degrees geometry to one C(35), one O(13), and one O(14) atom. The C(37)-O(13) bond length is 1.24 Å. The C(37)-O(14) bond length is 1.19 Å. There are twelve inequivalent H sites. In the first H site, H(9) is bonded in a single-bond geometry to one C(7) atom. In the second H site, H(10) is bonded in a single-bond geometry to one C(10) atom. In the third H site, H(11) is bonded in a single-bond geometry to one C(12) atom. In the fourth H site, H(12) is bonded in a single-bond geometry to one C(15) atom. In the fifth H site, H(13) is bonded in a single-bond geometry to one C(18) atom. In the sixth H site, H(14) is bonded in a single-bond geometry to one C(20) atom. In the seventh H site, H(15) is bonded in a single-bond geometry to one C(23) atom. In the eighth H site, H(16) is bonded in a single-bond geometry to one C(26) atom. In the ninth H site, H(17) is bonded in a single-bond geometry to one C(28) atom. In the tenth H site, H(18) is bonded in a single-bond geometry to one C(31) atom. In the eleventh H site, H(19) is bonded in a single-bond geometry to one C(34) atom. In the twelfth H site, H(20) is bonded in a single-bond geometry to one C(36) atom. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zn(2) and one C(9) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(9) atom. In the third O site, O(3) is bonded in an L-shaped geometry to one Zn(2) and one C(29) atom. In the fourth O site, O(4) is bonded in an L-shaped geometry to one Zn(2) and one C(29) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(4) and one C(13) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Zn(3) and one C(13) atom. In the seventh O site, O(7) is bonded in an L-shaped geometry to one Zn(4) and one C(33) atom. In the eighth O site, O(8) is bonded in an L-shaped geometry to one Zn(4) and one C(33) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(25) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Zn(2) and one C(25) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Zn(4) and one C(21) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Zn(3) and one C(21) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one C(37) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Zn(4) and one C(37) atom. In the fifteenth O site, O(15) is bonded in an L-shaped geometry to one Zn(1) and one C(17) atom. In the sixteenth O site, O(16) is bonded in an L-shaped geometry to one Zn(1) and one C(17) atom. Linkers: 8 [O]C(=O)c1cc(OCC(COc2cc(C([O])=O)cc(C([O])=O)c2)(COc2cc(C([O])=O)cc(C([O])=O)c2)COc2cc(C([O])=O)cc(C([O])=O)c2)cc(C([O])=O)c1. Metal clusters: 8 [C]1O[Zn]2(O1)O[C]O[Zn]1(O[C]O1)O[C]O2 ,8 [C]1O[Zn]2O[C]O[Zn]3(O1)(O[C]O2)O[C]O3. RCSR code: flu. The MOF has largest included sphere 11.11 A, density 0.73 g/cm3, surface area 3865.66 m2/g, accessible volume 1.02 cm3/g |
DUWSAR_clean | Mg2PH(CO3)4 crystallizes in the triclinic P-1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(1), one O(5), one O(6), one O(7), and one O(8) atom to form MgO5 square pyramids that share a cornercorner with one P(1)O4 tetrahedra. The Mg(1)-O(1) bond length is 1.99 Å. The Mg(1)-O(5) bond length is 2.11 Å. The Mg(1)-O(6) bond length is 2.13 Å. The Mg(1)-O(7) bond length is 2.12 Å. The Mg(1)-O(8) bond length is 2.10 Å. In the second Mg site, Mg(2) is bonded to one O(10), one O(11), one O(12), one O(2), and one O(9) atom to form MgO5 square pyramids that share a cornercorner with one P(1)O4 tetrahedra. The Mg(2)-O(10) bond length is 2.10 Å. The Mg(2)-O(11) bond length is 2.07 Å. The Mg(2)-O(12) bond length is 2.11 Å. The Mg(2)-O(2) bond length is 2.01 Å. The Mg(2)-O(9) bond length is 2.14 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(1)-O(5) bond length is 1.25 Å. The C(1)-O(6) bond length is 1.24 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(7) and one O(8) atom. The C(2)-O(7) bond length is 1.24 Å. The C(2)-O(8) bond length is 1.26 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one O(10) and one O(9) atom. The C(3)-O(10) bond length is 1.25 Å. The C(3)-O(9) bond length is 1.24 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one O(11) and one O(12) atom. The C(4)-O(11) bond length is 1.26 Å. The C(4)-O(12) bond length is 1.24 Å. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one Mg(1)O5 square pyramid and a cornercorner with one Mg(2)O5 square pyramid. The P(1)-O(1) bond length is 1.51 Å. The P(1)-O(2) bond length is 1.50 Å. The P(1)-O(3) bond length is 1.54 Å. The P(1)-O(4) bond length is 1.59 Å. H(1) is bonded in a single-bond geometry to one O(4) atom. The H(1)-O(4) bond length is 0.82 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mg(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Mg(2) and one P(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one P(1) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one P(1) and one H(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Mg(1) and one C(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Mg(1) and one C(1) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Mg(1) and one C(2) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Mg(1) and one C(2) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Mg(2) and one C(3) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Mg(2) and one C(3) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Mg(2) and one C(4) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Mg(2) and one C(4) atom. Linkers: 3 [O]C(=O)C([O])=O. Metal clusters: 4 [Mg]. The MOF has largest included sphere 5.89 A, density 0.92 g/cm3, surface area 4273.28 m2/g, accessible volume 0.74 cm3/g |
LALPOF_clean | Ce(CO2)3(C4N4H6S)2C4N3H4SNH2 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four 65901-92-0 molecules, two ammonia molecules, two C4N3H4S clusters, and one Ce(CO2)3 cluster. In each C4N3H4S cluster, there are four inequivalent C sites. In the first C site, C(11) is bonded in a water-like geometry to two equivalent H(15,16) and one S(2) atom. Both C(11)-H(15,16) bond lengths are 0.97 Å. The C(11)-S(2) bond length is 1.81 Å. In the second C site, C(13) is bonded in a distorted water-like geometry to one N(1), one N(5), and one S(2) atom. The C(13)-N(1) bond length is 1.36 Å. The C(13)-N(5) bond length is 1.31 Å. The C(13)-S(2) bond length is 1.74 Å. In the third C site, C(14) is bonded in a distorted trigonal planar geometry to one C(15), one N(1), and one N(2) atom. The C(14)-C(15) bond length is 1.49 Å. The C(14)-N(1) bond length is 1.37 Å. The C(14)-N(2) bond length is 1.31 Å. In the fourth C site, C(15) is bonded in a water-like geometry to one C(14) and two equivalent H(17,18) atoms. Both C(15)-H(17,18) bond lengths are 0.97 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted water-like geometry to one C(13) and one C(14) atom. In the second N site, N(2) is bonded in a distorted single-bond geometry to one C(14) and one N(5) atom. The N(2)-N(5) bond length is 1.40 Å. In the third N site, N(5) is bonded in a distorted single-bond geometry to one C(13) and one N(2) atom. There are two inequivalent H sites. In the first H site, H(15,16) is bonded in a single-bond geometry to one C(11) atom. In the second H site, H(17,18) is bonded in a single-bond geometry to one C(15) atom. S(2) is bonded in a water-like geometry to one C(11) and one C(13) atom. In the Ce(CO2)3 cluster, Ce(1) is bonded in a 7-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), and two equivalent O(2) atoms. The Ce(1)-O(1) bond length is 2.49 Å. The Ce(1)-O(3) bond length is 2.56 Å. The Ce(1)-O(4) bond length is 2.43 Å. The Ce(1)-O(5) bond length is 2.62 Å. The Ce(1)-O(6) bond length is 2.60 Å. There is one shorter (2.45 Å) and one longer (2.65 Å) Ce(1)-O(2) bond length. There are three inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(4) atom. The C(1)-O(1) bond length is 1.24 Å. The C(1)-O(4) bond length is 1.26 Å. In the second C site, C(3) is bonded in a distorted bent 120 degrees geometry to one O(2) and one O(3) atom. The C(3)-O(2) bond length is 1.26 Å. The C(3)-O(3) bond length is 1.24 Å. In the third C site, C(12) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(12)-O(5) bond length is 1.24 Å. The C(12)-O(6) bond length is 1.28 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ce(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ce(1) and one C(3) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ce(1) and one C(3) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Ce(1) and one C(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ce(1) and one C(12) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ce(1) and one C(12) atom. Linkers: 3 Nn1c(CCc2nnc(SCC([O])=O)n2N)nnc1SCC([O])=O. Metal clusters: 1 [C]1O[Ce]234(O1)O[C]O[Ce]1(O[C]O1)(O[C]O2)(O[C]O3)O[C]O4. RCSR code: pcu. The MOF has largest included sphere 4.91 A, density 1.54 g/cm3, surface area 3886.06 m2/g, accessible volume 0.26 cm3/g |
INEXIK_clean | Co2C23H9O10 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(9) atom. The Co(1)-O(2) bond length is 2.02 Å. The Co(1)-O(3) bond length is 2.57 Å. The Co(1)-O(4) bond length is 2.04 Å. The Co(1)-O(5) bond length is 2.21 Å. The Co(1)-O(6) bond length is 2.10 Å. The Co(1)-O(9) bond length is 2.04 Å. In the second Co site, Co(2) is bonded in a square pyramidal geometry to one O(1), one O(10), one O(4), one O(7), and one O(8) atom. The Co(2)-O(1) bond length is 2.03 Å. The Co(2)-O(10) bond length is 2.05 Å. The Co(2)-O(4) bond length is 2.11 Å. The Co(2)-O(7) bond length is 2.20 Å. The Co(2)-O(8) bond length is 2.16 Å. There are twenty-three inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.51 Å. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.25 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-C(7) bond length is 1.41 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(8) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-C(8) bond length is 1.50 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4), one C(6), and one H(2) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-H(2) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(9) atom. The C(6)-C(7) bond length is 1.36 Å. The C(6)-C(9) bond length is 1.50 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(2), one C(6), and one H(3) atom. The C(7)-H(3) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a bent 120 degrees geometry to one C(4), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.23 Å. The C(8)-O(4) bond length is 1.27 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(14), and one C(6) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-C(14) bond length is 1.39 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(15), and one C(9) atom. The C(10)-C(11) bond length is 1.40 Å. The C(10)-C(15) bond length is 1.51 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(10) and one H(4) atom. The C(11)-H(4) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(13) and one H(5) atom. The C(12)-C(13) bond length is 1.39 Å. The C(12)-H(5) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(16) atom. The C(13)-C(14) bond length is 1.39 Å. The C(13)-C(16) bond length is 1.49 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13), one C(9), and one H(6) atom. The C(14)-H(6) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a bent 120 degrees geometry to one C(10), one O(5), and one O(6) atom. The C(15)-O(5) bond length is 1.24 Å. The C(15)-O(6) bond length is 1.28 Å. In the sixteenth C site, C(16) is bonded in a trigonal planar geometry to one C(13), one C(17), and one C(21) atom. The C(16)-C(17) bond length is 1.40 Å. The C(16)-C(21) bond length is 1.40 Å. In the seventeenth C site, C(17) is bonded in a distorted single-bond geometry to one C(16), one C(18), and one H(7) atom. The C(17)-C(18) bond length is 1.36 Å. The C(17)-H(7) bond length is 0.93 Å. In the eighteenth C site, C(18) is bonded in a trigonal planar geometry to one C(17), one C(19), and one C(23) atom. The C(18)-C(19) bond length is 1.39 Å. The C(18)-C(23) bond length is 1.51 Å. In the nineteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(18), one C(20), and one H(8) atom. The C(19)-C(20) bond length is 1.38 Å. The C(19)-H(8) bond length is 0.93 Å. In the twentieth C site, C(20) is bonded in a trigonal planar geometry to one C(19), one C(21), and one C(22) atom. The C(20)-C(21) bond length is 1.41 Å. The C(20)-C(22) bond length is 1.50 Å. In the twenty-first C site, C(21) is bonded in a distorted single-bond geometry to one C(16), one C(20), and one H(9) atom. The C(21)-H(9) bond length is 0.93 Å. In the twenty-second C site, C(22) is bonded in a distorted bent 120 degrees geometry to one C(20), one O(10), and one O(9) atom. The C(22)-O(10) bond length is 1.22 Å. The C(22)-O(9) bond length is 1.29 Å. In the twenty-third C site, C(23) is bonded in a distorted bent 120 degrees geometry to one C(18), one O(7), and one O(8) atom. The C(23)-O(7) bond length is 1.29 Å. The C(23)-O(8) bond length is 1.20 Å. There are nine inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(11) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(12) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(14) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(17) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(19) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(21) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Co(2) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Co(1) and one C(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Co(1) and one C(8) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Co(1), one Co(2), and one C(8) atom. In the fifth O site, O(5) is bonded in an L-shaped geometry to one Co(1) and one C(15) atom. In the sixth O site, O(6) is bonded in an L-shaped geometry to one Co(1) and one C(15) atom. In the seventh O site, O(7) is bonded in a distorted L-shaped geometry to one Co(2) and one C(23) atom. In the eighth O site, O(8) is bonded in a distorted L-shaped geometry to one Co(2) and one C(23) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Co(1) and one C(22) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Co(2) and one C(22) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)cc(-c2ccc(C([O])=O)c(-c3cc(C([O])=O)cc(C([O])=O)c3)c2)c1. Metal clusters: 4 O=[C]O[Co]12(O[C]O[Co]3(O[C]O3)O[C]O1)O[C]O2. RCSR code: bnn. The MOF has largest included sphere 4.80 A, density 1.39 g/cm3, surface area 3708.53 m2/g, accessible volume 0.26 cm3/g |
FUBDAI_clean | ZnC16N5H10I2(ZnC4H4(NI)2)2(C4NH2)3 is Indium-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight C4NH2 clusters, eight ZnC16N5H10I2 clusters, and sixteen ZnC4H4(NI)2 clusters. In each C4NH2 cluster, there are twelve inequivalent C sites. In the first C site, C(20) is bonded in a distorted single-bond geometry to one C(23) and one H(14) atom. The C(20)-C(23) bond length is 1.39 Å. The C(20)-H(14) bond length is 0.95 Å. In the second C site, C(22) is bonded in a distorted single-bond geometry to one C(23) and one H(16) atom. The C(22)-C(23) bond length is 1.38 Å. The C(22)-H(16) bond length is 0.95 Å. In the third C site, C(23) is bonded in a trigonal planar geometry to one C(20), one C(22), and one C(24) atom. The C(23)-C(24) bond length is 1.48 Å. In the fourth C site, C(24) is bonded in a distorted trigonal planar geometry to one C(23), one N(10), and one N(12) atom. The C(24)-N(10) bond length is 1.34 Å. The C(24)-N(12) bond length is 1.34 Å. In the fifth C site, C(26) is bonded in a distorted single-bond geometry to one C(29) and one H(18) atom. The C(26)-C(29) bond length is 1.39 Å. The C(26)-H(18) bond length is 0.95 Å. In the sixth C site, C(28) is bonded in a distorted single-bond geometry to one C(29) and one H(20) atom. The C(28)-C(29) bond length is 1.39 Å. The C(28)-H(20) bond length is 0.95 Å. In the seventh C site, C(29) is bonded in a trigonal planar geometry to one C(26), one C(28), and one C(30) atom. The C(29)-C(30) bond length is 1.47 Å. In the eighth C site, C(30) is bonded in a distorted trigonal planar geometry to one C(29), one N(10), and one N(11) atom. The C(30)-N(10) bond length is 1.33 Å. The C(30)-N(11) bond length is 1.34 Å. In the ninth C site, C(32) is bonded in a distorted single-bond geometry to one C(35) and one H(22) atom. The C(32)-C(35) bond length is 1.39 Å. The C(32)-H(22) bond length is 0.95 Å. In the tenth C site, C(34) is bonded in a distorted single-bond geometry to one C(35) and one H(24) atom. The C(34)-C(35) bond length is 1.37 Å. The C(34)-H(24) bond length is 0.95 Å. In the eleventh C site, C(35) is bonded in a trigonal planar geometry to one C(32), one C(34), and one C(36) atom. The C(35)-C(36) bond length is 1.48 Å. In the twelfth C site, C(36) is bonded in a distorted trigonal planar geometry to one C(35), one N(11), and one N(12) atom. The C(36)-N(11) bond length is 1.35 Å. The C(36)-N(12) bond length is 1.33 Å. There are three inequivalent N sites. In the first N site, N(10) is bonded in a bent 120 degrees geometry to one C(24) and one C(30) atom. In the second N site, N(11) is bonded in a bent 120 degrees geometry to one C(30) and one C(36) atom. In the third N site, N(12) is bonded in a bent 120 degrees geometry to one C(24) and one C(36) atom. There are six inequivalent H sites. In the first H site, H(14) is bonded in a single-bond geometry to one C(20) atom. In the second H site, H(16) is bonded in a single-bond geometry to one C(22) atom. In the third H site, H(18) is bonded in a single-bond geometry to one C(26) atom. In the fourth H site, H(20) is bonded in a single-bond geometry to one C(28) atom. In the fifth H site, H(22) is bonded in a single-bond geometry to one C(32) atom. In the sixth H site, H(24) is bonded in a single-bond geometry to one C(34) atom. In each ZnC16N5H10I2 cluster, Zn(1) is bonded in a distorted tetrahedral geometry to one N(3), one N(7), one I(1), and one I(2) atom. The Zn(1)-N(3) bond length is 2.05 Å. The Zn(1)-N(7) bond length is 2.06 Å. The Zn(1)-I(1) bond length is 2.54 Å. The Zn(1)-I(2) bond length is 2.54 Å. There are sixteen inequivalent C sites. In the first C site, C(2) is bonded in a distorted single-bond geometry to one C(5) and one H(2) atom. The C(2)-C(5) bond length is 1.37 Å. The C(2)-H(2) bond length is 0.95 Å. In the second C site, C(4) is bonded in a distorted single-bond geometry to one C(5) and one H(4) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-H(4) bond length is 0.95 Å. In the third C site, C(5) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(6) atom. The C(5)-C(6) bond length is 1.48 Å. In the fourth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(5), one N(4), and one N(6) atom. The C(6)-N(4) bond length is 1.34 Å. The C(6)-N(6) bond length is 1.34 Å. In the fifth C site, C(8) is bonded in a distorted single-bond geometry to one C(11) and one H(6,8) atom. The C(8)-C(11) bond length is 1.38 Å. The C(8)-H(6,8) bond length is 0.95 Å. In the sixth C site, C(10) is bonded in a distorted single-bond geometry to one C(11) and one H(6,8) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-H(6,8) bond length is 0.95 Å. In the seventh C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(8) atom. The C(11)-C(12) bond length is 1.48 Å. In the eighth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(11), one N(4), and one N(5) atom. The C(12)-N(4) bond length is 1.33 Å. The C(12)-N(5) bond length is 1.34 Å. In the ninth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(14), one N(3), and one H(9) atom. The C(13)-C(14) bond length is 1.37 Å. The C(13)-N(3) bond length is 1.35 Å. The C(13)-H(9) bond length is 0.95 Å. In the tenth C site, C(14) is bonded in a distorted trigonal planar geometry to one C(13), one C(17), and one H(10) atom. The C(14)-C(17) bond length is 1.39 Å. The C(14)-H(10) bond length is 0.95 Å. In the eleventh C site, C(15) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(11) atom. The C(15)-N(3) bond length is 1.33 Å. The C(15)-H(11) bond length is 0.95 Å. In the twelfth C site, C(16) is bonded in a distorted single-bond geometry to one C(17) and one H(12) atom. The C(16)-C(17) bond length is 1.39 Å. The C(16)-H(12) bond length is 0.95 Å. In the thirteenth C site, C(17) is bonded in a trigonal planar geometry to one C(14), one C(16), and one C(18) atom. The C(17)-C(18) bond length is 1.48 Å. In the fourteenth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(17), one N(5), and one N(6) atom. The C(18)-N(5) bond length is 1.33 Å. The C(18)-N(6) bond length is 1.33 Å. In the fifteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(13) atom. The C(19)-N(7) bond length is 1.34 Å. The C(19)-H(13) bond length is 0.95 Å. In the sixteenth C site, C(21) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(15) atom. The C(21)-N(7) bond length is 1.35 Å. The C(21)-H(15) bond length is 0.95 Å. There are five inequivalent N sites. In the first N site, N(3) is bonded in a trigonal planar geometry to one Zn(1), one C(13), and one C(15) atom. In the second N site, N(4) is bonded in a bent 120 degrees geometry to one C(12) and one C(6) atom. In the third N site, N(5) is bonded in a bent 120 degrees geometry to one C(12) and one C(18) atom. In the fourth N site, N(6) is bonded in a bent 120 degrees geometry to one C(18) and one C(6) atom. In the fifth N site, N(7) is bonded in a trigonal planar geometry to one Zn(1), one C(19), and one C(21) atom. There are nine inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(6,8) is bonded in a single-bond geometry to one C(8) atom. In the fourth H site, H(9) is bonded in a single-bond geometry to one C(13) atom. In the fifth H site, H(10) is bonded in a single-bond geometry to one C(14) atom. In the sixth H site, H(11) is bonded in a single-bond geometry to one C(15) atom. In the seventh H site, H(12) is bonded in a single-bond geometry to one C(16) atom. In the eighth H site, H(13) is bonded in a single-bond geometry to one C(19) atom. In the ninth H site, H(15) is bonded in a single-bond geometry to one C(21) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in a single-bond geometry to one Zn(1) atom. In the second I site, I(2) is bonded in a single-bond geometry to one Zn(1) atom. In each ZnC4H4(NI)2 cluster, Zn(2) is bonded in a distorted tetrahedral geometry to one N(1), one N(8), one I(3), and one I(4) atom. The Zn(2)-N(1) bond length is 2.05 Å. The Zn(2)-N(8) bond length is 2.05 Å. The Zn(2)-I(3) bond length is 2.54 Å. The Zn(2)-I(4) bond length is 2.55 Å. There are four inequivalent C sites. In the first C site, C(3) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(3) atom. The C(3)-N(1) bond length is 1.34 Å. The C(3)-H(3) bond length is 0.95 Å. In the second C site, C(25) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(17) atom. The C(25)-N(8) bond length is 1.34 Å. The C(25)-H(17) bond length is 0.95 Å. In the third C site, C(27) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(19) atom. The C(27)-N(8) bond length is 1.35 Å. The C(27)-H(19) bond length is 0.95 Å. In the fourth C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.32 Å. The C(1)-H(1) bond length is 0.95 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(2), one C(1), and one C(3) atom. In the second N site, N(8) is bonded in a trigonal planar geometry to one Zn(2), one C(25), and one C(27) atom. There are four inequivalent H sites. In the first H site, H(17) is bonded in a single-bond geometry to one C(25) atom. In the second H site, H(19) is bonded in a single-bond geometry to one C(27) atom. In the third H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the fourth H site, H(3) is bonded in a single-bond geometry to one C(3) atom. There are two inequivalent I sites. In the first I site, I(3) is bonded in a single-bond geometry to one Zn(2) atom. In the second I site, I(4) is bonded in a single-bond geometry to one Zn(2) atom. Linkers: 16 n1ccc(cc1)C1=NC(=[N]=C([N]1)c1ccncc1)c1ccncc1. Metal clusters: 24 I[Zn]I. The MOF has largest included sphere 8.14 A, density 1.23 g/cm3, surface area 3315.01 m2/g, accessible volume 0.48 cm3/g |
LOFZUB_clean | AlPO4 is low (alpha) Cristobalite-derived structured and crystallizes in the tetragonal P4/n space group. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(10), one O(12), and one O(5) atom to form AlO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Al(1)-O(1) bond length is 1.75 Å. The Al(1)-O(10) bond length is 1.77 Å. The Al(1)-O(12) bond length is 1.75 Å. The Al(1)-O(5) bond length is 1.77 Å. In the second Al site, Al(2) is bonded to one O(3), one O(7), one O(8), and one O(9) atom to form AlO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Al(2)-O(3) bond length is 1.79 Å. The Al(2)-O(7) bond length is 1.78 Å. The Al(2)-O(8) bond length is 1.79 Å. The Al(2)-O(9) bond length is 1.80 Å. In the third Al site, Al(3) is bonded to one O(11), one O(2), one O(4), and one O(6) atom to form AlO4 tetrahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The Al(3)-O(11) bond length is 1.76 Å. The Al(3)-O(2) bond length is 1.76 Å. The Al(3)-O(4) bond length is 1.76 Å. The Al(3)-O(6) bond length is 1.75 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one Al(1)O4 tetrahedra, a cornercorner with one Al(2)O4 tetrahedra, and corners with two equivalent Al(3)O4 tetrahedra. The P(1)-O(1) bond length is 1.52 Å. The P(1)-O(2) bond length is 1.51 Å. The P(1)-O(3) bond length is 1.52 Å. The P(1)-O(4) bond length is 1.52 Å. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Al(1)O4 tetrahedra, a cornercorner with one Al(3)O4 tetrahedra, and corners with two equivalent Al(2)O4 tetrahedra. The P(2)-O(5) bond length is 1.52 Å. The P(2)-O(6) bond length is 1.52 Å. The P(2)-O(7) bond length is 1.52 Å. The P(2)-O(8) bond length is 1.50 Å. In the third P site, P(3) is bonded to one O(10), one O(11), one O(12), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Al(2)O4 tetrahedra, a cornercorner with one Al(3)O4 tetrahedra, and corners with two equivalent Al(1)O4 tetrahedra. The P(3)-O(10) bond length is 1.51 Å. The P(3)-O(11) bond length is 1.51 Å. The P(3)-O(12) bond length is 1.52 Å. The P(3)-O(9) bond length is 1.51 Å. There are twelve inequivalent O sites. In the first O site, O(9) is bonded in a bent 150 degrees geometry to one Al(2) and one P(3) atom. In the second O site, O(11) is bonded in a bent 150 degrees geometry to one Al(3) and one P(3) atom. In the third O site, O(1) is bonded in a bent 150 degrees geometry to one Al(1) and one P(1) atom. In the fourth O site, O(2) is bonded in a bent 150 degrees geometry to one Al(3) and one P(1) atom. In the fifth O site, O(3) is bonded in a bent 150 degrees geometry to one Al(2) and one P(1) atom. In the sixth O site, O(4) is bonded in a bent 150 degrees geometry to one Al(3) and one P(1) atom. In the seventh O site, O(5) is bonded in a bent 150 degrees geometry to one Al(1) and one P(2) atom. In the eighth O site, O(6) is bonded in a bent 150 degrees geometry to one Al(3) and one P(2) atom. In the ninth O site, O(7) is bonded in a bent 150 degrees geometry to one Al(2) and one P(2) atom. In the tenth O site, O(8) is bonded in a bent 150 degrees geometry to one Al(2) and one P(2) atom. In the eleventh O site, O(12) is bonded in a bent 150 degrees geometry to one Al(1) and one P(3) atom. In the twelfth O site, O(10) is bonded in a bent 150 degrees geometry to one Al(1) and one P(3) atom. Linkers: 24 [O]P([O])([O])=O. Metal clusters: 24 [Al]. The MOF has largest included sphere 8.37 A, density 1.46 g/cm3, surface area 2789.75 m2/g, accessible volume 0.36 cm3/g |
HUFHIB_clean | AgC9N4H8 crystallizes in the trigonal R-3 space group. Ag(1) is bonded in a distorted tetrahedral geometry to one N(1), one N(2), one N(3), and one N(4) atom. The Ag(1)-N(1) bond length is 2.48 Å. The Ag(1)-N(2) bond length is 2.28 Å. The Ag(1)-N(3) bond length is 2.39 Å. The Ag(1)-N(4) bond length is 2.32 Å. There are nine inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(8), one C(9), and one N(1) atom. The C(1)-C(8) bond length is 1.37 Å. The C(1)-C(9) bond length is 1.50 Å. The C(1)-N(1) bond length is 1.36 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(4), one N(3), and one H(1) atom. The C(2)-C(4) bond length is 1.39 Å. The C(2)-N(3) bond length is 1.33 Å. The C(2)-H(1) bond length is 0.95 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(2) atom. The C(3)-N(4) bond length is 1.33 Å. The C(3)-H(2) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(2), one C(9), and one N(4) atom. The C(4)-C(9) bond length is 1.51 Å. The C(4)-N(4) bond length is 1.34 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(3) atom. The C(5)-N(3) bond length is 1.37 Å. The C(5)-H(3) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(4) atom. The C(6)-N(2) bond length is 1.31 Å. The C(6)-H(4) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(5) atom. The C(7)-N(1) bond length is 1.35 Å. The C(7)-H(5) bond length is 0.95 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(1), one N(2), and one H(6) atom. The C(8)-N(2) bond length is 1.34 Å. The C(8)-H(6) bond length is 0.95 Å. In the ninth C site, C(9) is bonded in a water-like geometry to one C(1), one C(4), one H(7), and one H(8) atom. The C(9)-H(7) bond length is 0.99 Å. The C(9)-H(8) bond length is 0.99 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Ag(1), one C(1), and one C(7) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Ag(1), one C(6), and one C(8) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Ag(1), one C(2), and one C(5) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Ag(1), one C(3), and one C(4) atom. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(7) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(8) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(9) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(9) atom. Linkers: 18 c1cnc(Cc2cnccn2)cn1. Metal clusters: 18 [Ag]. The MOF has largest included sphere 9.91 A, density 0.90 g/cm3, surface area 3865.24 m2/g, accessible volume 0.65 cm3/g |
KIVSUF_clean | Cu2C10N5H10O7 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted octahedral geometry to two equivalent N(1), one O(1), one O(2), one O(3), and one O(4) atom. Both Cu(1)-N(1) bond lengths are 2.10 Å. The Cu(1)-O(1) bond length is 2.01 Å. The Cu(1)-O(2) bond length is 2.40 Å. The Cu(1)-O(3) bond length is 2.30 Å. The Cu(1)-O(4) bond length is 1.90 Å. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent N(2) and two equivalent O(3) atoms. Both Cu(2)-N(2) bond lengths are 1.99 Å. Both Cu(2)-O(3) bond lengths are 1.92 Å. There are ten inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.49 Å. The C(1)-O(1) bond length is 1.28 Å. The C(1)-O(2) bond length is 1.25 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. The C(2)-C(3) bond length is 1.37 Å. The C(2)-C(4) bond length is 1.40 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(5), and one H(5) atom. The C(3)-C(5) bond length is 1.43 Å. The C(3)-H(5) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(2), one C(6), and one H(6) atom. The C(4)-C(6) bond length is 1.38 Å. The C(4)-H(6) bond length is 0.95 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(3), one C(7), and one C(8) atom. The C(5)-C(7) bond length is 1.38 Å. The C(5)-C(8) bond length is 1.49 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(4), one C(7), and one N(3) atom. The C(6)-C(7) bond length is 1.38 Å. The C(6)-N(3) bond length is 1.45 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(5), one C(6), and one H(7) atom. The C(7)-H(7) bond length is 0.95 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(4), and one O(5) atom. The C(8)-O(4) bond length is 1.28 Å. The C(8)-O(5) bond length is 1.21 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(10) and two equivalent N(1) atoms. The C(9)-C(10) bond length is 1.45 Å. Both C(9)-N(1) bond lengths are 1.36 Å. In the tenth C site, C(10) is bonded in a 6-coordinate geometry to one C(9), two equivalent H(1), two equivalent H(2), and two equivalent H(3) atoms. Both C(10)-H(1) bond lengths are 0.98 Å. Both C(10)-H(2) bond lengths are 0.98 Å. Both C(10)-H(3) bond lengths are 0.98 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Cu(1), one C(9), and one N(2) atom. The N(1)-N(2) bond length is 1.33 Å. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Cu(2), one N(1), and one N(2) atom. The N(2)-N(2) bond length is 1.30 Å. In the third N site, N(3) is bonded in a trigonal planar geometry to one C(6), one O(6), and one O(7) atom. The N(3)-O(6) bond length is 1.25 Å. The N(3)-O(7) bond length is 1.22 Å. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one C(10) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one C(10) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to one C(10) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(3) atom. The H(4)-O(3) bond length is 1.00 Å. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(3) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(4) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(7) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Cu(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cu(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Cu(1), two equivalent Cu(2), and one H(4) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(8) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one C(8) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one N(3) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one N(3) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)cc([N+](=O)[O-])c1 ,4 C.[C]1=NN=N[N]1.[H].[H]. Metal clusters: 8 [Cu]. The MOF has largest included sphere 3.85 A, density 1.88 g/cm3, surface area 3187.22 m2/g, accessible volume 0.18 cm3/g |
QOBWIN_clean | Zn5P5HO20 crystallizes in the monoclinic P2_1 space group. There are five inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form ZnO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and a cornercorner with one P(5)O4 tetrahedra. The Zn(1)-O(1) bond length is 1.92 Å. The Zn(1)-O(2) bond length is 1.95 Å. The Zn(1)-O(3) bond length is 1.94 Å. The Zn(1)-O(4) bond length is 1.94 Å. In the second Zn site, Zn(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form ZnO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and a cornercorner with one P(5)O4 tetrahedra. The Zn(2)-O(5) bond length is 1.95 Å. The Zn(2)-O(6) bond length is 1.94 Å. The Zn(2)-O(7) bond length is 1.91 Å. The Zn(2)-O(8) bond length is 1.94 Å. In the third Zn site, Zn(3) is bonded to one O(10), one O(11), one O(12), and one O(9) atom to form ZnO4 tetrahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and a cornercorner with one P(5)O4 tetrahedra. The Zn(3)-O(10) bond length is 1.91 Å. The Zn(3)-O(11) bond length is 1.97 Å. The Zn(3)-O(12) bond length is 1.96 Å. The Zn(3)-O(9) bond length is 1.93 Å. In the fourth Zn site, Zn(4) is bonded to one O(13), one O(14), one O(15), and one O(16) atom to form ZnO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and a cornercorner with one P(4)O4 tetrahedra. The Zn(4)-O(13) bond length is 1.93 Å. The Zn(4)-O(14) bond length is 1.95 Å. The Zn(4)-O(15) bond length is 1.93 Å. The Zn(4)-O(16) bond length is 1.94 Å. In the fifth Zn site, Zn(5) is bonded in a trigonal non-coplanar geometry to one O(17), one O(18), and one O(19) atom. The Zn(5)-O(17) bond length is 1.89 Å. The Zn(5)-O(18) bond length is 1.93 Å. The Zn(5)-O(19) bond length is 1.95 Å. There are five inequivalent P sites. In the first P site, P(1) is bonded to one O(13), one O(17), one O(2), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Zn(1)O4 tetrahedra, a cornercorner with one Zn(2)O4 tetrahedra, and a cornercorner with one Zn(4)O4 tetrahedra. The P(1)-O(13) bond length is 1.54 Å. The P(1)-O(17) bond length is 1.53 Å. The P(1)-O(2) bond length is 1.55 Å. The P(1)-O(7) bond length is 1.52 Å. In the second P site, P(2) is bonded to one O(1), one O(10), one O(16), and one O(18) atom to form PO4 tetrahedra that share a cornercorner with one Zn(1)O4 tetrahedra, a cornercorner with one Zn(3)O4 tetrahedra, and a cornercorner with one Zn(4)O4 tetrahedra. The P(2)-O(1) bond length is 1.52 Å. The P(2)-O(10) bond length is 1.51 Å. The P(2)-O(16) bond length is 1.55 Å. The P(2)-O(18) bond length is 1.54 Å. In the third P site, P(3) is bonded to one O(14), one O(19), one O(8), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Zn(2)O4 tetrahedra, a cornercorner with one Zn(3)O4 tetrahedra, and a cornercorner with one Zn(4)O4 tetrahedra. The P(3)-O(14) bond length is 1.53 Å. The P(3)-O(19) bond length is 1.54 Å. The P(3)-O(8) bond length is 1.53 Å. The P(3)-O(9) bond length is 1.54 Å. In the fourth P site, P(4) is bonded to one O(12), one O(15), one O(4), and one O(5) atom to form PO4 tetrahedra that share a cornercorner with one Zn(1)O4 tetrahedra, a cornercorner with one Zn(2)O4 tetrahedra, a cornercorner with one Zn(3)O4 tetrahedra, and a cornercorner with one Zn(4)O4 tetrahedra. The P(4)-O(12) bond length is 1.54 Å. The P(4)-O(15) bond length is 1.54 Å. The P(4)-O(4) bond length is 1.50 Å. The P(4)-O(5) bond length is 1.52 Å. In the fifth P site, P(5) is bonded to one O(11), one O(20), one O(3), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Zn(1)O4 tetrahedra, a cornercorner with one Zn(2)O4 tetrahedra, and a cornercorner with one Zn(3)O4 tetrahedra. The P(5)-O(11) bond length is 1.52 Å. The P(5)-O(20) bond length is 1.59 Å. The P(5)-O(3) bond length is 1.50 Å. The P(5)-O(6) bond length is 1.53 Å. H(1) is bonded in a single-bond geometry to one O(20) atom. The H(1)-O(20) bond length is 0.84 Å. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zn(1) and one P(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Zn(1) and one P(5) atom. In the fourth O site, O(4) is bonded in a linear geometry to one Zn(1) and one P(4) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(2) and one P(4) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Zn(2) and one P(5) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Zn(2) and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Zn(2) and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Zn(3) and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Zn(3) and one P(2) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Zn(3) and one P(5) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Zn(3) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one Zn(4) and one P(1) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one Zn(4) and one P(3) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one Zn(4) and one P(4) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 150 degrees geometry to one Zn(4) and one P(2) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Zn(5) and one P(1) atom. In the eighteenth O site, O(18) is bonded in a bent 120 degrees geometry to one Zn(5) and one P(2) atom. In the nineteenth O site, O(19) is bonded in a bent 120 degrees geometry to one Zn(5) and one P(3) atom. In the twentieth O site, O(20) is bonded in a water-like geometry to one P(5) and one H(1) atom. Linkers: 8 [O]P([O])([O])=O ,2 [O]P([O])(=O)O. Metal clusters: 10 [Zn]. The MOF has largest included sphere 4.62 A, density 2.05 g/cm3, surface area 2720.53 m2/g, accessible volume 0.26 cm3/g |
WALBOC02_clean | ZnC3H3(N2O)2 crystallizes in the orthorhombic Pbca space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted trigonal bipyramidal geometry to one N(1), one N(5), one N(6), one O(1), and one O(2) atom. The Zn(1)-N(1) bond length is 2.02 Å. The Zn(1)-N(5) bond length is 2.06 Å. The Zn(1)-N(6) bond length is 2.00 Å. The Zn(1)-O(1) bond length is 2.41 Å. The Zn(1)-O(2) bond length is 2.00 Å. In the second Zn site, Zn(2) is bonded in a distorted trigonal bipyramidal geometry to one N(2), one N(3), one N(7), one O(3), and one O(4) atom. The Zn(2)-N(2) bond length is 2.03 Å. The Zn(2)-N(3) bond length is 2.01 Å. The Zn(2)-N(7) bond length is 2.06 Å. The Zn(2)-O(3) bond length is 2.16 Å. The Zn(2)-O(4) bond length is 2.10 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(3) atom. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(3) bond length is 1.25 Å. In the second C site, C(2) is bonded in a bent 120 degrees geometry to one O(2) and one O(4) atom. The C(2)-O(2) bond length is 1.25 Å. The C(2)-O(4) bond length is 1.25 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one N(1), one N(3), and one N(4) atom. The C(3)-N(1) bond length is 1.36 Å. The C(3)-N(3) bond length is 1.32 Å. The C(3)-N(4) bond length is 1.36 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(1) atom. The C(4)-N(1) bond length is 1.35 Å. The C(4)-N(2) bond length is 1.31 Å. The C(4)-H(1) bond length is 0.95 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one N(5), one N(7), and one N(8) atom. The C(5)-N(5) bond length is 1.33 Å. The C(5)-N(7) bond length is 1.34 Å. The C(5)-N(8) bond length is 1.36 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one N(6), one N(7), and one H(2) atom. The C(6)-N(6) bond length is 1.31 Å. The C(6)-N(7) bond length is 1.34 Å. The C(6)-H(2) bond length is 0.95 Å. There are eight inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(1), one C(3), and one C(4) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Zn(2), one C(4), and one N(3) atom. The N(2)-N(3) bond length is 1.39 Å. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Zn(2), one C(3), and one N(2) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one C(3) and two equivalent H(3,4) atoms. Both N(4)-H(3,4) bond lengths are 0.88 Å. In the fifth N site, N(5) is bonded in a 3-coordinate geometry to one Zn(1), one C(5), and one N(6) atom. The N(5)-N(6) bond length is 1.39 Å. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(6), and one N(5) atom. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one Zn(2), one C(5), and one C(6) atom. In the eighth N site, N(8) is bonded in a trigonal planar geometry to one C(5) and two equivalent H(5,6) atoms. Both N(8)-H(5,6) bond lengths are 0.88 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(3,4) is bonded in a single-bond geometry to one N(4) atom. In the fourth H site, H(5,6) is bonded in a single-bond geometry to one N(8) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Zn(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(2) atom. Linkers: 8 [O]C(=O)C([O])=O ,4 NC1=NN=C[N]1 ,8 NC1=[N]=CN=N1 ,1 NC1=NC=N[N]1 ,1 NC1=N[N]C=N1. Metal clusters: 16 [Zn]. The MOF has largest included sphere 4.20 A, density 1.70 g/cm3, surface area 3165.62 m2/g, accessible volume 0.25 cm3/g |
TUQWIL_clean | Zn(PO4)2 crystallizes in the orthorhombic Fdd2 space group. Zn(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form ZnO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra. Both Zn(1)-O(1) bond lengths are 1.93 Å. Both Zn(1)-O(2) bond lengths are 1.93 Å. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Zn(1)O4 tetrahedra. The P(1)-O(1) bond length is 1.53 Å. The P(1)-O(2) bond length is 1.49 Å. The P(1)-O(3) bond length is 1.54 Å. The P(1)-O(4) bond length is 1.58 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Zn(1) and one P(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one P(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one P(1) atom. Linkers: 16 [O]P([O])([O])=O. Metal clusters: 8 [Zn]. The MOF has largest included sphere 5.33 A, density 1.42 g/cm3, surface area 3248.77 m2/g, accessible volume 0.32 cm3/g |
OZUMAZ_clean | CuC4HO3 crystallizes in the trigonal R-3 space group. Cu(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted edge-sharing CuO5 square pyramids. The Cu(1)-O(1) bond length is 1.90 Å. There is one shorter (1.87 Å) and one longer (2.43 Å) Cu(1)-O(2) bond length. There is one shorter (1.92 Å) and one longer (1.99 Å) Cu(1)-O(3) bond length. There are four inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(1), and one O(2) atom. The C(1)-C(3) bond length is 1.49 Å. The C(1)-O(1) bond length is 1.28 Å. The C(1)-O(2) bond length is 1.31 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(3), one C(4), and one H(1) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-C(4) bond length is 1.37 Å. The C(2)-H(1) bond length is 1.12 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(1), one C(2), and one C(4) atom. The C(3)-C(4) bond length is 1.42 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(2), one C(3), and one O(3) atom. The C(4)-O(3) bond length is 1.39 Å. H(1) is bonded in a single-bond geometry to one C(2) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Cu(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu(1) and one C(4) atom. Linkers: 9 [O]C(=O)c1cc([O])c(C([O])=O)cc1[O]. Metal clusters: 18 [Cu]. The MOF has largest included sphere 11.31 A, density 1.32 g/cm3, surface area 2455.06 m2/g, accessible volume 0.52 cm3/g |
DABFIX_clean | CoAgH30(C4N)12(CH)12 crystallizes in the cubic P2_13 space group. The structure consists of ninety-six 02329_fluka molecules inside a CoAgH30(C4N)12 framework. In each CoAgH30(C4N)12 framework, Co(1) is bonded in an octahedral geometry to three equivalent N(1) and three equivalent N(3) atoms. All Co(1)-N(1) bond lengths are 2.17 Å. All Co(1)-N(3) bond lengths are 2.16 Å. Ag(1) is bonded in a trigonal planar geometry to three equivalent N(4) atoms. All Ag(1)-N(4) bond lengths are 2.20 Å. There are sixteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one C(6), and one N(1) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-C(6) bond length is 1.44 Å. The C(1)-N(1) bond length is 1.39 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1) and one H(1) atom. The C(2)-H(1) bond length is 0.95 Å. In the third C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(5)-N(1) bond length is 1.39 Å. The C(5)-H(4) bond length is 0.95 Å. In the fourth C site, C(6) is bonded in a distorted single-bond geometry to one C(1), one C(7), and one N(3) atom. The C(6)-C(7) bond length is 1.40 Å. The C(6)-N(3) bond length is 1.37 Å. In the fifth C site, C(7) is bonded in a distorted single-bond geometry to one C(6), one C(8), and one H(5) atom. The C(7)-C(8) bond length is 1.36 Å. The C(7)-H(5) bond length is 0.95 Å. In the sixth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(7), one N(2), and one H(6) atom. The C(8)-N(2) bond length is 1.30 Å. The C(8)-H(6) bond length is 0.95 Å. In the seventh C site, C(9) is bonded in a 3-coordinate geometry to one C(10), one N(2), one H(7), and one H(8) atom. The C(9)-C(10) bond length is 1.49 Å. The C(9)-N(2) bond length is 1.45 Å. The C(9)-H(7) bond length is 0.99 Å. The C(9)-H(8) bond length is 0.99 Å. In the eighth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(15), and one C(9) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-C(15) bond length is 1.39 Å. In the ninth C site, C(11) is bonded in a distorted single-bond geometry to one C(10) and one H(9) atom. The C(11)-H(9) bond length is 0.95 Å. In the tenth C site, C(12) is bonded in a distorted single-bond geometry to one C(13) and one H(10) atom. The C(12)-C(13) bond length is 1.39 Å. The C(12)-H(10) bond length is 0.95 Å. In the eleventh C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(20) atom. The C(13)-C(14) bond length is 1.39 Å. The C(13)-C(20) bond length is 1.47 Å. In the twelfth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(16) atom. The C(14)-C(15) bond length is 1.39 Å. The C(14)-C(16) bond length is 1.39 Å. In the thirteenth C site, C(15) is bonded in a trigonal planar geometry to one C(10), one C(14), and one C(19) atom. The C(15)-C(19) bond length is 1.39 Å. In the fourteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(14) and one H(11) atom. The C(16)-H(11) bond length is 0.95 Å. In the fifteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(15) and one H(14) atom. The C(19)-H(14) bond length is 0.95 Å. In the sixteenth C site, C(20) is bonded in a distorted linear geometry to one C(13) and one N(4) atom. The C(20)-N(4) bond length is 1.15 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Co(1), one C(1), and one C(5) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one C(8), one C(9), and one N(3) atom. The N(2)-N(3) bond length is 1.36 Å. In the third N site, N(3) is bonded in a 3-coordinate geometry to one Co(1), one C(6), and one N(2) atom. In the fourth N site, N(4) is bonded in a distorted bent 150 degrees geometry to one Ag(1) and one C(20) atom. There are ten inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(5) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(9) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(11) atom. In the eighth H site, H(10) is bonded in a single-bond geometry to one C(12) atom. In the ninth H site, H(11) is bonded in a single-bond geometry to one C(16) atom. In the tenth H site, H(14) is bonded in a single-bond geometry to one C(19) atom. Linkers: 24 N#Cc1ccc(Cn2ccc(-c3ccccn3)n2)c2ccccc12. Metal clusters: 8 [Co] ,8 [Ag]. The MOF has largest included sphere 5.93 A, density 1.19 g/cm3, surface area 4826.20 m2/g, accessible volume 0.33 cm3/g |
VANHEA_clean | (ZnC8H4O4)3(CH)4(C3H2)8(C7NH2)2 is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen 02329_fluka molecules; sixteen 2,3-dimethyl-1,3-butadiene molecules; eight pyrrole, 1,3,4-trimethyl- molecules; and four ZnC8H4O4 clusters. In each ZnC8H4O4 cluster, there are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted single-bond geometry to one O(1) and one O(5) atom. The Zn(1)-O(1) bond length is 1.98 Å. The Zn(1)-O(5) bond length is 1.95 Å. In the second Zn site, Zn(2) is bonded in an octahedral geometry to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. Both Zn(2)-O(2) bond lengths are 2.05 Å. Both Zn(2)-O(4) bond lengths are 2.09 Å. Both Zn(2)-O(6) bond lengths are 2.02 Å. There are twelve inequivalent C sites. In the first C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(1) bond length is 1.49 Å. The C(2)-C(3) bond length is 1.38 Å. The C(2)-C(7) bond length is 1.39 Å. In the second C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. In the third C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-O(1) bond length is 1.24 Å. The C(1)-O(2) bond length is 1.21 Å. In the fourth C site, C(7) is bonded in a distorted single-bond geometry to one C(2) and one H(4) atom. The C(7)-H(4) bond length is 0.93 Å. In the fifth C site, C(23) is bonded in a trigonal planar geometry to one C(22), one C(24), and one C(26) atom. The C(23)-C(22) bond length is 1.40 Å. The C(23)-C(24) bond length is 1.35 Å. The C(23)-C(26) bond length is 1.50 Å. In the sixth C site, C(22) is bonded in a distorted single-bond geometry to one C(23) and one H(12) atom. The C(22)-H(12) bond length is 0.93 Å. In the seventh C site, C(24) is bonded in a distorted single-bond geometry to one C(23) and one H(13) atom. The C(24)-H(13) bond length is 0.93 Å. In the eighth C site, C(26) is bonded in a bent 120 degrees geometry to one C(23), one O(3), and one O(4) atom. The C(26)-O(3) bond length is 1.25 Å. The C(26)-O(4) bond length is 1.25 Å. In the ninth C site, C(29) is bonded in a distorted single-bond geometry to one C(30) and one H(16) atom. The C(29)-C(30) bond length is 1.38 Å. The C(29)-H(16) bond length is 0.93 Å. In the tenth C site, C(30) is bonded in a trigonal planar geometry to one C(29), one C(31), and one C(33) atom. The C(30)-C(31) bond length is 1.38 Å. The C(30)-C(33) bond length is 1.50 Å. In the eleventh C site, C(31) is bonded in a distorted single-bond geometry to one C(30) and one H(17) atom. The C(31)-H(17) bond length is 0.93 Å. In the twelfth C site, C(33) is bonded in a distorted bent 120 degrees geometry to one C(30), one O(5), and one O(6) atom. The C(33)-O(5) bond length is 1.27 Å. The C(33)-O(6) bond length is 1.25 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(12) is bonded in a single-bond geometry to one C(22) atom. In the fourth H site, H(13) is bonded in a single-bond geometry to one C(24) atom. In the fifth H site, H(16) is bonded in a single-bond geometry to one C(29) atom. In the sixth H site, H(17) is bonded in a single-bond geometry to one C(31) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Zn(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Zn(2) and one C(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(26) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Zn(2) and one C(26) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one C(33) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Zn(2) and one C(33) atom. Linkers: 8 [O]C(=O)c1ccc(-c2ccc3c4ccc(-c5ccc(C([O])=O)cc5)cc4n(-c4ccc(C([O])=O)cc4)c3c2)cc1. Metal clusters: 4 [C]1O[Zn]2O[C]O[Zn]34(O1)(O[C]O2)O[C]O[Zn](O[C]O3)O[C]O4. The MOF has largest included sphere 8.53 A, density 0.85 g/cm3, surface area 4398.05 m2/g, accessible volume 0.66 cm3/g |
HUNCIE_clean | Cu(OOCC6H4COO)C17H7O2 is Indium-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is zero-dimensional and consists of sixteen C17H7O2 clusters and eight Cu(OOCC6H4COO) clusters. In each C17H7O2 cluster, there are ten inequivalent C sites. In the first C site, C(4) is bonded in a distorted single-bond geometry to one C(5) and one H(2) atom. The C(4)-C(5) bond length is 1.37 Å. The C(4)-H(2) bond length is 0.93 Å. In the second C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(8) atom. The C(5)-C(6) bond length is 1.38 Å. The C(5)-C(8) bond length is 1.48 Å. In the third C site, C(6) is bonded in a distorted single-bond geometry to one C(5) and one H(3) atom. The C(6)-H(3) bond length is 0.93 Å. In the fourth C site, C(8) is bonded in a trigonal planar geometry to one C(12), one C(5), and one C(9) atom. The C(8)-C(12) bond length is 1.39 Å. The C(8)-C(9) bond length is 1.39 Å. In the fifth C site, C(9) is bonded in a single-bond geometry to one C(13), one C(8), and one H(5) atom. The C(9)-C(13) bond length is 1.41 Å. The C(9)-H(5) bond length is 0.93 Å. In the sixth C site, C(10) is bonded in a distorted single-bond geometry to one C(14) and one O(3) atom. The C(10)-C(14) bond length is 1.39 Å. The C(10)-O(3) bond length is 1.38 Å. In the seventh C site, C(11) is bonded in a single-bond geometry to one O(3) atom. The C(11)-O(3) bond length is 1.45 Å. In the eighth C site, C(12) is bonded in a single-bond geometry to two equivalent C(8) and one H(6) atom. The C(12)-H(6) bond length is 0.93 Å. In the ninth C site, C(13) is bonded in a trigonal planar geometry to one C(14) and two equivalent C(9) atoms. The C(13)-C(14) bond length is 1.48 Å. In the tenth C site, C(14) is bonded in a trigonal planar geometry to one C(13) and two equivalent C(10) atoms. There are four inequivalent H sites. In the first H site, H(6) is bonded in a single-bond geometry to one C(12) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(9) atom. O(3) is bonded in a distorted bent 120 degrees geometry to one C(10) and one C(11) atom. In each Cu(OOCC6H4COO) cluster, there are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square co-planar geometry to four equivalent O(2) atoms. All Cu(1)-O(2) bond lengths are 1.95 Å. In the second Cu site, Cu(2) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. All Cu(2)-O(1) bond lengths are 1.95 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.51 Å. The C(1)-O(1) bond length is 1.28 Å. The C(1)-O(2) bond length is 1.26 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-C(7) bond length is 1.40 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(7) is bonded in a distorted single-bond geometry to one C(2) and one H(4) atom. The C(7)-H(4) bond length is 0.93 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(7) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(1) atom. Linkers: 8 [O]C(=O)c1ccc(-c2cc(-c3ccc(C([O])=O)cc3)cc(-c3c4o[c][c]oc4c(-c4cc(-c5ccc(C([O])=O)cc5)cc(-c5ccc(C([O])=O)cc5)c4)c4o[c][c]oc34)c2)cc1. Metal clusters: 8 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: ssb. The MOF has largest included sphere 23.86 A, density 0.29 g/cm3, surface area 4435.65 m2/g, accessible volume 2.92 cm3/g |
SAJLAT_clean | NdC6NH2O4CH crystallizes in the cubic Pa-3 space group. The structure consists of twenty-four 02329_fluka molecules inside a NdC6NH2O4 framework. In the NdC6NH2O4 framework, Nd(1) is bonded in a 5-coordinate geometry to one N(1), one O(1), one O(2), one O(3), and one O(4) atom. The Nd(1)-N(1) bond length is 2.57 Å. The Nd(1)-O(1) bond length is 2.43 Å. The Nd(1)-O(2) bond length is 2.43 Å. The Nd(1)-O(3) bond length is 2.52 Å. The Nd(1)-O(4) bond length is 2.53 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(1), and one O(3) atom. The C(1)-C(4) bond length is 1.51 Å. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(3) bond length is 1.24 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(2), and one O(4) atom. The C(2)-C(3) bond length is 1.51 Å. The C(2)-O(2) bond length is 1.26 Å. The C(2)-O(4) bond length is 1.24 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(2), one C(5), and one N(1) atom. The C(3)-C(5) bond length is 1.38 Å. The C(3)-N(1) bond length is 1.33 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(1), one C(6), and one N(1) atom. The C(4)-C(6) bond length is 1.38 Å. The C(4)-N(1) bond length is 1.34 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(3) and one H(1) atom. The C(5)-H(1) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(4) and one H(2) atom. The C(6)-H(2) bond length is 0.93 Å. N(1) is bonded in a trigonal planar geometry to one Nd(1), one C(3), and one C(4) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Nd(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Nd(1) and one C(2) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Nd(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Nd(1) and one C(2) atom. Linkers: 24 [O]C(=O)c1cccc(C([O])=O)n1. Metal clusters: 24 [Nd]. The MOF has largest included sphere 5.84 A, density 1.56 g/cm3, surface area 3051.55 m2/g, accessible volume 0.35 cm3/g |
IQIDES_clean | Be3(HPO3)4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form BeO4 tetrahedra that share corners with two equivalent P(1)HO3 tetrahedra and corners with two equivalent P(2)HO3 tetrahedra. The Be(1)-O(1) bond length is 1.65 Å. The Be(1)-O(2) bond length is 1.62 Å. The Be(1)-O(4) bond length is 1.63 Å. The Be(1)-O(6) bond length is 1.59 Å. In the second Be site, Be(2) is bonded to two equivalent O(3) and two equivalent O(5) atoms to form BeO4 tetrahedra that share corners with two equivalent P(1)HO3 tetrahedra and corners with two equivalent P(2)HO3 tetrahedra. Both Be(2)-O(3) bond lengths are 1.61 Å. Both Be(2)-O(5) bond lengths are 1.63 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one H(1), one O(1), one O(2), and one O(3) atom to form distorted PHO3 tetrahedra that share a cornercorner with one Be(2)O4 tetrahedra and corners with two equivalent Be(1)O4 tetrahedra. The P(1)-H(1) bond length is 1.34 Å. The P(1)-O(1) bond length is 1.52 Å. The P(1)-O(2) bond length is 1.50 Å. The P(1)-O(3) bond length is 1.51 Å. In the second P site, P(2) is bonded to one H(2), one O(4), one O(5), and one O(6) atom to form distorted PHO3 tetrahedra that share a cornercorner with one Be(2)O4 tetrahedra and corners with two equivalent Be(1)O4 tetrahedra. The P(2)-H(2) bond length is 1.40 Å. The P(2)-O(4) bond length is 1.50 Å. The P(2)-O(5) bond length is 1.50 Å. The P(2)-O(6) bond length is 1.50 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one P(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one P(2) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Be(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Be(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Be(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Be(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Be(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Be(1) and one P(2) atom. Linkers: 16 [O][PH]([O])=O. Metal clusters: 12 [Be]. The MOF has largest included sphere 4.41 A, density 1.33 g/cm3, surface area 3546.38 m2/g, accessible volume 0.32 cm3/g |
HAHPOW_clean | Ag4H12(C8N3)3(CH)18 crystallizes in the hexagonal P6_322 space group. The structure consists of seventy-two 02329_fluka molecules inside a Ag4H12(C8N3)3 framework. In the Ag4H12(C8N3)3 framework, there are three inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a trigonal planar geometry to three equivalent N(1) atoms. All Ag(1)-N(1) bond lengths are 2.24 Å. In the second Ag site, Ag(2) is bonded in a linear geometry to two equivalent N(2) atoms. Both Ag(2)-N(2) bond lengths are 2.12 Å. In the third Ag site, Ag(3) is bonded in a linear geometry to two equivalent N(3) atoms. Both Ag(3)-N(3) bond lengths are 2.08 Å. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(3), one N(2), and one N(3) atom. The C(1)-C(3) bond length is 1.45 Å. The C(1)-N(2) bond length is 1.33 Å. The C(1)-N(3) bond length is 1.39 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(9), one N(1), and one N(3) atom. The C(2)-C(9) bond length is 1.49 Å. The C(2)-N(1) bond length is 1.30 Å. The C(2)-N(3) bond length is 1.31 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(1), one C(4), and one C(8) atom. The C(3)-C(4) bond length is 1.41 Å. The C(3)-C(8) bond length is 1.36 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one H(1) atom. The C(4)-H(1) bond length is 0.93 Å. In the fifth C site, C(8) is bonded in a distorted single-bond geometry to one C(3) and one H(5) atom. The C(8)-H(5) bond length is 0.93 Å. In the sixth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(14), and one C(2) atom. The C(9)-C(10) bond length is 1.42 Å. The C(9)-C(14) bond length is 1.39 Å. In the seventh C site, C(10) is bonded in a distorted single-bond geometry to one C(9) and one H(6,10) atom. The C(10)-H(6,10) bond length is 0.93 Å. In the eighth C site, C(14) is bonded in a distorted single-bond geometry to one C(9) and one H(6,10) atom. The C(14)-H(6,10) bond length is 0.93 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Ag(1), one C(2), and one N(2) atom. The N(1)-N(2) bond length is 1.40 Å. In the second N site, N(2) is bonded in a 3-coordinate geometry to one Ag(2), one C(1), and one N(1) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Ag(3), one C(1), and one C(2) atom. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(5) is bonded in a single-bond geometry to one C(8) atom. In the third H site, H(6,10) is bonded in a single-bond geometry to one C(10) atom. Linkers: 11 c1ccc(C2=NN=C(c3ccccc3)[N]2)cc1 ,1 c1ccc(C2=NC(c3ccccc3)=N[N]2)cc1. Metal clusters: 2 [N]1[N][Ag]2345[N][N][Ag]26[N][N][Ag]627([N][N][Ag]132)[N][N][Ag]47[N][N]5 ,6 [Ag]. The MOF has largest included sphere 9.62 A, density 1.47 g/cm3, surface area 3770.83 m2/g, accessible volume 0.26 cm3/g |
LUTDAG_clean | Cu2C8H3SO8 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(3), one O(4), and one O(8) atom. The Cu(1)-O(2) bond length is 1.95 Å. The Cu(1)-O(3) bond length is 1.92 Å. The Cu(1)-O(4) bond length is 1.90 Å. The Cu(1)-O(8) bond length is 2.37 Å. In the second Cu site, Cu(2) is bonded to one O(1), one O(6), one O(7), and two equivalent O(2) atoms to form edge-sharing CuO5 square pyramids. The Cu(2)-O(1) bond length is 1.93 Å. The Cu(2)-O(6) bond length is 1.91 Å. The Cu(2)-O(7) bond length is 2.26 Å. There is one shorter (1.95 Å) and one longer (1.97 Å) Cu(2)-O(2) bond length. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(6), one C(7), and one S(1) atom. The C(1)-C(6) bond length is 1.40 Å. The C(1)-C(7) bond length is 1.35 Å. The C(1)-S(1) bond length is 1.78 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(3), one C(7), and one C(8) atom. The C(2)-C(3) bond length is 1.37 Å. The C(2)-C(7) bond length is 1.40 Å. The C(2)-C(8) bond length is 1.49 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.38 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(6) atom. The C(4)-C(5) bond length is 1.50 Å. The C(4)-C(6) bond length is 1.38 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(1), and one O(4) atom. The C(5)-O(1) bond length is 1.24 Å. The C(5)-O(4) bond length is 1.25 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(1), one C(4), and one H(2) atom. The C(6)-H(2) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(1), one C(2), and one H(3) atom. The C(7)-H(3) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(3), and one O(6) atom. The C(8)-O(3) bond length is 1.24 Å. The C(8)-O(6) bond length is 1.25 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. S(1) is bonded in a distorted trigonal non-coplanar geometry to one C(1), one O(5), one O(7), and one O(8) atom. The S(1)-O(5) bond length is 1.40 Å. The S(1)-O(7) bond length is 1.44 Å. The S(1)-O(8) bond length is 1.43 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(5) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Cu(1) and two equivalent Cu(2) atoms. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(8) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Cu(1) and one C(5) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one S(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(8) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Cu(2) and one S(1) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Cu(1) and one S(1) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)cc(S([O])([O])[O])c1. Metal clusters: 8 [Cu]. The MOF has largest included sphere 3.89 A, density 1.93 g/cm3, surface area 2912.84 m2/g, accessible volume 0.19 cm3/g |
FALQEQ_clean | La2Cu3C24H18(NO4)6(CH3)12 crystallizes in the trigonal P-3 space group. The structure consists of twelve 02329_fluka molecules inside a La2Cu3C24H18(NO4)6 framework. In the La2Cu3C24H18(NO4)6 framework, La(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(4) atoms. All La(1)-O(1) bond lengths are 2.76 Å. All La(1)-O(2) bond lengths are 2.54 Å. All La(1)-O(4) bond lengths are 2.43 Å. Cu(1) is bonded in a distorted octahedral geometry to two equivalent N(1), two equivalent O(2), and two equivalent O(3) atoms. Both Cu(1)-N(1) bond lengths are 2.01 Å. Both Cu(1)-O(2) bond lengths are 2.37 Å. Both Cu(1)-O(3) bond lengths are 1.97 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(1)-O(1) bond length is 1.24 Å. The C(1)-O(2) bond length is 1.26 Å. In the second C site, C(2) is bonded in a 1-coordinate geometry to one N(1) and one H(2) atom. The C(2)-N(1) bond length is 1.48 Å. The C(2)-H(2) bond length is 1.00 Å. In the third C site, C(3) is bonded in a 2-coordinate geometry to one N(1) and one H(3) atom. The C(3)-N(1) bond length is 1.48 Å. The C(3)-H(3) bond length is 1.00 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(4)-O(3) bond length is 1.26 Å. The C(4)-O(4) bond length is 1.25 Å. N(1) is bonded to one Cu(1), one C(2), one C(3), and one H(1) atom to form distorted corner-sharing NCuHC2 tetrahedra. The N(1)-H(1) bond length is 0.93 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one La(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one La(1), one Cu(1), and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(4) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one La(1) and one C(4) atom. Linkers: 6 C[C@H](N[C@H](C)C([O])=O)C([O])=O. Metal clusters: 2 [La] ,3 [Cu]. The MOF has largest included sphere 5.00 A, density 1.96 g/cm3, surface area 3322.34 m2/g, accessible volume 0.14 cm3/g |
COYCID_clean | Mo2Cu6C23N11H20S8(C3H2)8 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight 2,3-dimethyl-1,3-butadiene molecules and one Mo2Cu6C23N11H20S8 cluster. In the Mo2Cu6C23N11H20S8 cluster, there are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a distorted trigonal non-coplanar geometry to one S(1), one S(2), and one S(3) atom. The Mo(1)-S(1) bond length is 2.27 Å. The Mo(1)-S(2) bond length is 2.26 Å. The Mo(1)-S(3) bond length is 2.27 Å. In the second Mo site, Mo(2) is bonded in a distorted trigonal non-coplanar geometry to one Cu(4), one Cu(5), one Cu(6), one S(4), one S(5), and one S(6) atom. The Mo(2)-Cu(4) bond length is 2.70 Å. The Mo(2)-Cu(5) bond length is 2.67 Å. The Mo(2)-Cu(6) bond length is 2.69 Å. The Mo(2)-S(4) bond length is 2.27 Å. The Mo(2)-S(5) bond length is 2.24 Å. The Mo(2)-S(6) bond length is 2.26 Å. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one N(1), one N(5), one S(1), and one S(2) atom to form distorted corner-sharing CuS2N2 tetrahedra. The Cu(1)-N(1) bond length is 2.06 Å. The Cu(1)-N(5) bond length is 2.11 Å. The Cu(1)-S(1) bond length is 2.23 Å. The Cu(1)-S(2) bond length is 2.27 Å. In the second Cu site, Cu(2) is bonded to one N(7), one N(9), one S(1), and one S(3) atom to form distorted corner-sharing CuS2N2 tetrahedra. The Cu(2)-N(7) bond length is 2.01 Å. The Cu(2)-N(9) bond length is 2.07 Å. The Cu(2)-S(1) bond length is 2.27 Å. The Cu(2)-S(3) bond length is 2.26 Å. In the third Cu site, Cu(3) is bonded to one N(10), one N(3), one S(2), and one S(3) atom to form distorted corner-sharing CuS2N2 tetrahedra. The Cu(3)-N(10) bond length is 1.96 Å. The Cu(3)-N(3) bond length is 2.12 Å. The Cu(3)-S(2) bond length is 2.30 Å. The Cu(3)-S(3) bond length is 2.29 Å. In the fourth Cu site, Cu(4) is bonded to one Mo(2), one N(11), one N(2), one S(4), and one S(5) atom to form distorted CuMoS2N2 tetrahedra that share an edgeedge with one Cu(5)MoS2N2 tetrahedra and an edgeedge with one Cu(6)MoS3N tetrahedra. The Cu(4)-N(11) bond length is 1.96 Å. The Cu(4)-N(2) bond length is 2.09 Å. The Cu(4)-S(4) bond length is 2.28 Å. The Cu(4)-S(5) bond length is 2.27 Å. In the fifth Cu site, Cu(5) is bonded to one Mo(2), one N(4), one N(6), one S(4), and one S(6) atom to form distorted CuMoS2N2 tetrahedra that share an edgeedge with one Cu(4)MoS2N2 tetrahedra and an edgeedge with one Cu(6)MoS3N tetrahedra. The Cu(5)-N(4) bond length is 2.07 Å. The Cu(5)-N(6) bond length is 2.05 Å. The Cu(5)-S(4) bond length is 2.24 Å. The Cu(5)-S(6) bond length is 2.28 Å. In the sixth Cu site, Cu(6) is bonded to one Mo(2), one N(8), one S(5), one S(6), and one S(7) atom to form distorted edge-sharing CuMoS3N tetrahedra. The Cu(6)-N(8) bond length is 2.02 Å. The Cu(6)-S(5) bond length is 2.28 Å. The Cu(6)-S(6) bond length is 2.28 Å. The Cu(6)-S(7) bond length is 2.35 Å. There are twenty-three inequivalent C sites. In the first C site, C(43) is bonded in a distorted bent 120 degrees geometry to one N(9) and one H(34) atom. The C(43)-N(9) bond length is 1.35 Å. The C(43)-H(34) bond length is 0.95 Å. In the second C site, C(44) is bonded in a distorted bent 120 degrees geometry to one N(9) and one H(35) atom. The C(44)-N(9) bond length is 1.35 Å. The C(44)-H(35) bond length is 0.95 Å. In the third C site, C(46) is bonded in a single-bond geometry to one N(10) and one S(7) atom. The C(46)-N(10) bond length is 1.19 Å. The C(46)-S(7) bond length is 1.60 Å. In the fourth C site, C(47) is bonded in a distorted single-bond geometry to one N(11) and one S(8) atom. The C(47)-N(11) bond length is 1.11 Å. The C(47)-S(8) bond length is 1.68 Å. In the fifth C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one N(1), and one H(1) atom. The C(1)-C(2) bond length is 1.42 Å. The C(1)-N(1) bond length is 1.47 Å. The C(1)-H(1) bond length is 0.94 Å. In the sixth C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one C(3), and one H(2) atom. The C(2)-C(3) bond length is 1.37 Å. The C(2)-H(2) bond length is 0.95 Å. In the seventh C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(4) atom. The C(3)-C(3) bond length is 1.65 Å. The C(3)-C(4) bond length is 1.37 Å. In the eighth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(3), one C(5), and one H(3) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-H(3) bond length is 0.95 Å. In the ninth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(4), one N(1), and one H(4) atom. The C(5)-N(1) bond length is 1.24 Å. The C(5)-H(4) bond length is 0.95 Å. In the tenth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(5) atom. The C(6)-N(2) bond length is 1.32 Å. The C(6)-H(5) bond length is 0.95 Å. In the eleventh C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(8) atom. The C(10)-N(2) bond length is 1.31 Å. The C(10)-H(8) bond length is 0.95 Å. In the twelfth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(10) atom. The C(13)-N(3) bond length is 1.31 Å. The C(13)-H(10) bond length is 0.95 Å. In the thirteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(11) atom. The C(14)-N(3) bond length is 1.27 Å. The C(14)-H(11) bond length is 0.95 Å. In the fourteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(13) atom. The C(16)-N(4) bond length is 1.37 Å. The C(16)-H(13) bond length is 0.95 Å. In the fifteenth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(16) atom. The C(20)-N(4) bond length is 1.31 Å. The C(20)-H(16) bond length is 0.95 Å. In the sixteenth C site, C(23) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(18) atom. The C(23)-N(5) bond length is 1.27 Å. The C(23)-H(18) bond length is 0.95 Å. In the seventeenth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(19) atom. The C(24)-N(5) bond length is 1.34 Å. The C(24)-H(19) bond length is 0.95 Å. In the eighteenth C site, C(26) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(21) atom. The C(26)-N(6) bond length is 1.36 Å. The C(26)-H(21) bond length is 0.95 Å. In the nineteenth C site, C(30) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(24) atom. The C(30)-N(6) bond length is 1.36 Å. The C(30)-H(24) bond length is 0.95 Å. In the twentieth C site, C(33) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(26) atom. The C(33)-N(7) bond length is 1.34 Å. The C(33)-H(26) bond length is 0.95 Å. In the twenty-first C site, C(34) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(27) atom. The C(34)-N(7) bond length is 1.33 Å. The C(34)-H(27) bond length is 0.95 Å. In the twenty-second C site, C(36) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(29) atom. The C(36)-N(8) bond length is 1.38 Å. The C(36)-H(29) bond length is 0.95 Å. In the twenty-third C site, C(40) is bonded in a 2-coordinate geometry to one N(8) and one H(32) atom. The C(40)-N(8) bond length is 1.34 Å. The C(40)-H(32) bond length is 0.95 Å. There are eleven inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cu(1), one C(1), and one C(5) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(4), one C(10), and one C(6) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cu(3), one C(13), and one C(14) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Cu(5), one C(16), and one C(20) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Cu(1), one C(23), and one C(24) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Cu(5), one C(26), and one C(30) atom. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one Cu(2), one C(33), and one C(34) atom. In the eighth N site, N(8) is bonded in a trigonal planar geometry to one Cu(6), one C(36), and one C(40) atom. In the ninth N site, N(9) is bonded in a trigonal planar geometry to one Cu(2), one C(43), and one C(44) atom. In the tenth N site, N(10) is bonded in a linear geometry to one Cu(3) and one C(46) atom. In the eleventh N site, N(11) is bonded in a linear geometry to one Cu(4) and one C(47) atom. There are twenty inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(6) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(10) atom. In the seventh H site, H(10) is bonded in a single-bond geometry to one C(13) atom. In the eighth H site, H(11) is bonded in a single-bond geometry to one C(14) atom. In the ninth H site, H(13) is bonded in a single-bond geometry to one C(16) atom. In the tenth H site, H(16) is bonded in a single-bond geometry to one C(20) atom. In the eleventh H site, H(18) is bonded in a single-bond geometry to one C(23) atom. In the twelfth H site, H(19) is bonded in a single-bond geometry to one C(24) atom. In the thirteenth H site, H(21) is bonded in a single-bond geometry to one C(26) atom. In the fourteenth H site, H(24) is bonded in a single-bond geometry to one C(30) atom. In the fifteenth H site, H(26) is bonded in a single-bond geometry to one C(33) atom. In the sixteenth H site, H(27) is bonded in a single-bond geometry to one C(34) atom. In the seventeenth H site, H(29) is bonded in a single-bond geometry to one C(36) atom. In the eighteenth H site, H(32) is bonded in a single-bond geometry to one C(40) atom. In the nineteenth H site, H(34) is bonded in a single-bond geometry to one C(43) atom. In the twentieth H site, H(35) is bonded in a single-bond geometry to one C(44) atom. There are eight inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to one Mo(1), one Cu(1), and one Cu(2) atom. In the second S site, S(2) is bonded in a distorted trigonal non-coplanar geometry to one Mo(1), one Cu(1), and one Cu(3) atom. In the third S site, S(3) is bonded in a distorted trigonal non-coplanar geometry to one Mo(1), one Cu(2), and one Cu(3) atom. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to one Mo(2), one Cu(4), and one Cu(5) atom. In the fifth S site, S(5) is bonded in a distorted trigonal non-coplanar geometry to one Mo(2), one Cu(4), and one Cu(6) atom. In the sixth S site, S(6) is bonded in a 3-coordinate geometry to one Mo(2), one Cu(5), and one Cu(6) atom. In the seventh S site, S(7) is bonded in a distorted water-like geometry to one Cu(6) and one C(46) atom. In the eighth S site, S(8) is bonded in a single-bond geometry to one C(47) atom. Linkers: 9 c1cc(-c2ccncc2)ccn1. Metal clusters: 1 S=C=N[Cu@@]12[S]3[Cu]4[S]5[Cu@]6(S[C][N][Cu@]78[S]9[Cu]%10[S@]%11[Cu]%12[S]7[Mo]9%11%10%128)[S]1[Mo]35426 ,1 S=C=N[Cu@]12[S]3[Cu]4[S]5[Cu@@]6(S[C][N][Cu@]78[S]9[Cu]%10[S@]%11[Cu]%12[S]7[Mo]9%11%10%128)[S]1[Mo]35426. The MOF has largest included sphere 9.57 A, density 0.93 g/cm3, surface area 3956.57 m2/g, accessible volume 0.76 cm3/g |
NIKJOH_clean | SmC28H15(NO3)2C8NH4 is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four C8NH4 clusters and four SmC28H15(NO3)2 clusters. In each C8NH4 cluster, there are eighteen inequivalent C sites. In the first C site, C(65) is bonded in a distorted single-bond geometry to one C(60) and one H(36) atom. The C(65)-C(60) bond length is 1.35 Å. The C(65)-H(36) bond length is 0.95 Å. In the second C site, C(67) is bonded in a distorted single-bond geometry to one C(74) and one H(37) atom. The C(67)-C(74) bond length is 1.40 Å. The C(67)-H(37) bond length is 0.95 Å. In the third C site, C(69) is bonded in a trigonal planar geometry to one C(74) and two equivalent C(57) atoms. The C(69)-C(74) bond length is 1.51 Å. Both C(69)-C(57) bond lengths are 1.40 Å. In the fourth C site, C(70) is bonded in a trigonal planar geometry to one C(71) and two equivalent C(49) atoms. The C(70)-C(71) bond length is 1.49 Å. Both C(70)-C(49) bond lengths are 1.40 Å. In the fifth C site, C(71) is bonded in a trigonal planar geometry to one C(70) and two equivalent C(58) atoms. Both C(71)-C(58) bond lengths are 1.40 Å. In the sixth C site, C(74) is bonded in a trigonal planar geometry to one C(69) and two equivalent C(67) atoms. In the seventh C site, C(49) is bonded in a distorted trigonal planar geometry to one C(50), one C(70), and one N(5) atom. The C(49)-C(50) bond length is 1.44 Å. The C(49)-N(5) bond length is 1.40 Å. In the eighth C site, C(50) is bonded in a distorted single-bond geometry to one C(49), one C(51), and one H(27) atom. The C(50)-C(51) bond length is 1.35 Å. The C(50)-H(27) bond length is 0.95 Å. In the ninth C site, C(51) is bonded in a distorted single-bond geometry to one C(50), one C(52), and one H(28) atom. The C(51)-C(52) bond length is 1.45 Å. The C(51)-H(28) bond length is 0.95 Å. In the tenth C site, C(52) is bonded in a distorted trigonal planar geometry to one C(51), one C(53), and one N(5) atom. The C(52)-C(53) bond length is 1.40 Å. The C(52)-N(5) bond length is 1.37 Å. In the eleventh C site, C(53) is bonded in a trigonal planar geometry to one C(52), one C(54), and one C(60) atom. The C(53)-C(54) bond length is 1.38 Å. The C(53)-C(60) bond length is 1.51 Å. In the twelfth C site, C(54) is bonded in a distorted trigonal planar geometry to one C(53), one C(55), and one N(6) atom. The C(54)-C(55) bond length is 1.46 Å. The C(54)-N(6) bond length is 1.38 Å. In the thirteenth C site, C(55) is bonded in a distorted single-bond geometry to one C(54) and one H(29) atom. The C(55)-H(29) bond length is 0.95 Å. In the fourteenth C site, C(56) is bonded in a distorted single-bond geometry to one C(57) and one H(30) atom. The C(56)-C(57) bond length is 1.42 Å. The C(56)-H(30) bond length is 0.95 Å. In the fifteenth C site, C(57) is bonded in a distorted single-bond geometry to one C(56), one C(69), and one N(6) atom. The C(57)-N(6) bond length is 1.37 Å. In the sixteenth C site, C(58) is bonded in a distorted single-bond geometry to one C(71) and one H(31) atom. The C(58)-H(31) bond length is 0.95 Å. In the seventeenth C site, C(60) is bonded in a trigonal planar geometry to one C(53), one C(61), and one C(65) atom. The C(60)-C(61) bond length is 1.39 Å. In the eighteenth C site, C(61) is bonded in a distorted single-bond geometry to one C(60) and one H(33) atom. The C(61)-H(33) bond length is 0.95 Å. There are two inequivalent N sites. In the first N site, N(5) is bonded in a water-like geometry to one C(49) and one C(52) atom. In the second N site, N(6) is bonded in a water-like geometry to one C(54) and one C(57) atom. There are eight inequivalent H sites. In the first H site, H(27) is bonded in a single-bond geometry to one C(50) atom. In the second H site, H(28) is bonded in a single-bond geometry to one C(51) atom. In the third H site, H(29) is bonded in a single-bond geometry to one C(55) atom. In the fourth H site, H(30) is bonded in a single-bond geometry to one C(56) atom. In the fifth H site, H(31) is bonded in a single-bond geometry to one C(58) atom. In the sixth H site, H(33) is bonded in a single-bond geometry to one C(61) atom. In the seventh H site, H(36) is bonded in a single-bond geometry to one C(65) atom. In the eighth H site, H(37) is bonded in a single-bond geometry to one C(67) atom. In each SmC28H15(NO3)2 cluster, there are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 6-coordinate geometry to one O(12), one O(3), one O(6), one O(7), one O(8), and one O(9) atom. The Sm(1)-O(12) bond length is 2.38 Å. The Sm(1)-O(3) bond length is 2.41 Å. The Sm(1)-O(6) bond length is 2.39 Å. The Sm(1)-O(7) bond length is 2.29 Å. The Sm(1)-O(8) bond length is 2.39 Å. The Sm(1)-O(9) bond length is 2.40 Å. In the second Sm site, Sm(2) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Sm(2)-O(1) bond length is 2.50 Å. The Sm(2)-O(11) bond length is 2.28 Å. The Sm(2)-O(2) bond length is 2.45 Å. The Sm(2)-O(3) bond length is 2.49 Å. The Sm(2)-O(4) bond length is 2.62 Å. The Sm(2)-O(5) bond length is 2.45 Å. The Sm(2)-O(6) bond length is 2.80 Å. There are fifty-eight inequivalent C sites. In the first C site, C(72) is bonded in a trigonal planar geometry to one C(73) and two equivalent C(59) atoms. The C(72)-C(73) bond length is 1.50 Å. Both C(72)-C(59) bond lengths are 1.41 Å. In the second C site, C(73) is bonded in a bent 120 degrees geometry to one C(72) and two equivalent O(9) atoms. Both C(73)-O(9) bond lengths are 1.26 Å. In the third C site, C(75) is bonded in a trigonal planar geometry to one C(76) and two equivalent C(68) atoms. The C(75)-C(76) bond length is 1.48 Å. Both C(75)-C(68) bond lengths are 1.38 Å. In the fourth C site, C(76) is bonded in a bent 120 degrees geometry to one C(75) and two equivalent O(12) atoms. Both C(76)-O(12) bond lengths are 1.27 Å. In the fifth C site, C(1) is bonded in a distorted single-bond geometry to one C(2), one C(20), and one N(1) atom. The C(1)-C(2) bond length is 1.43 Å. The C(1)-C(20) bond length is 1.42 Å. The C(1)-N(1) bond length is 1.36 Å. In the sixth C site, C(2) is bonded in a distorted single-bond geometry to one C(1) and one H(1) atom. The C(2)-H(1) bond length is 0.95 Å. In the seventh C site, C(3) is bonded in a distorted single-bond geometry to one C(4) and one H(2) atom. The C(3)-C(4) bond length is 1.44 Å. The C(3)-H(2) bond length is 0.95 Å. In the eighth C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one N(1) atom. The C(4)-C(5) bond length is 1.40 Å. The C(4)-N(1) bond length is 1.37 Å. In the ninth C site, C(5) is bonded in a trigonal planar geometry to one C(21), one C(4), and one C(6) atom. The C(5)-C(21) bond length is 1.49 Å. The C(5)-C(6) bond length is 1.41 Å. In the tenth C site, C(6) is bonded in a distorted single-bond geometry to one C(5), one C(7), and one N(2) atom. The C(6)-C(7) bond length is 1.45 Å. The C(6)-N(2) bond length is 1.36 Å. In the eleventh C site, C(7) is bonded in a distorted single-bond geometry to one C(6) and one H(3) atom. The C(7)-H(3) bond length is 0.95 Å. In the twelfth C site, C(8) is bonded in a distorted single-bond geometry to one C(9) and one H(4) atom. The C(8)-C(9) bond length is 1.44 Å. The C(8)-H(4) bond length is 0.95 Å. In the thirteenth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(10), one C(8), and one N(2) atom. The C(9)-C(10) bond length is 1.38 Å. The C(9)-N(2) bond length is 1.38 Å. In the fourteenth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(28), and one C(9) atom. The C(10)-C(11) bond length is 1.41 Å. The C(10)-C(28) bond length is 1.51 Å. In the fifteenth C site, C(11) is bonded in a distorted trigonal planar geometry to one C(10), one C(12), and one N(3) atom. The C(11)-C(12) bond length is 1.44 Å. The C(11)-N(3) bond length is 1.39 Å. In the sixteenth C site, C(12) is bonded in a distorted single-bond geometry to one C(11), one C(13), and one H(5) atom. The C(12)-C(13) bond length is 1.35 Å. The C(12)-H(5) bond length is 0.95 Å. In the seventeenth C site, C(13) is bonded in a distorted single-bond geometry to one C(12), one C(14), and one H(6) atom. The C(13)-C(14) bond length is 1.45 Å. The C(13)-H(6) bond length is 0.95 Å. In the eighteenth C site, C(14) is bonded in a distorted trigonal planar geometry to one C(13), one C(15), and one N(3) atom. The C(14)-C(15) bond length is 1.40 Å. The C(14)-N(3) bond length is 1.37 Å. In the nineteenth C site, C(15) is bonded in a trigonal planar geometry to one C(14), one C(16), and one C(35) atom. The C(15)-C(16) bond length is 1.40 Å. The C(15)-C(35) bond length is 1.51 Å. In the twentieth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(15), one C(17), and one N(4) atom. The C(16)-C(17) bond length is 1.44 Å. The C(16)-N(4) bond length is 1.36 Å. In the twenty-first C site, C(17) is bonded in a distorted single-bond geometry to one C(16) and one H(7) atom. The C(17)-H(7) bond length is 0.95 Å. In the twenty-second C site, C(18) is bonded in a distorted single-bond geometry to one C(19) and one H(8) atom. The C(18)-C(19) bond length is 1.46 Å. The C(18)-H(8) bond length is 0.95 Å. In the twenty-third C site, C(19) is bonded in a distorted trigonal planar geometry to one C(18), one C(20), and one N(4) atom. The C(19)-C(20) bond length is 1.39 Å. The C(19)-N(4) bond length is 1.37 Å. In the twenty-fourth C site, C(20) is bonded in a trigonal planar geometry to one C(1), one C(19), and one C(42) atom. The C(20)-C(42) bond length is 1.50 Å. In the twenty-fifth C site, C(21) is bonded in a trigonal planar geometry to one C(22), one C(26), and one C(5) atom. The C(21)-C(22) bond length is 1.40 Å. The C(21)-C(26) bond length is 1.36 Å. In the twenty-sixth C site, C(22) is bonded in a single-bond geometry to one C(21) and one H(11) atom. The C(22)-H(11) bond length is 0.95 Å. In the twenty-seventh C site, C(23) is bonded in a distorted single-bond geometry to one C(24) and one H(12) atom. The C(23)-C(24) bond length is 1.42 Å. The C(23)-H(12) bond length is 0.95 Å. In the twenty-eighth C site, C(24) is bonded in a trigonal planar geometry to one C(23), one C(25), and one C(27) atom. The C(24)-C(25) bond length is 1.37 Å. The C(24)-C(27) bond length is 1.51 Å. In the twenty-ninth C site, C(25) is bonded in a distorted single-bond geometry to one C(24) and one H(13) atom. The C(25)-H(13) bond length is 0.95 Å. In the thirtieth C site, C(26) is bonded in a distorted single-bond geometry to one C(21) and one H(14) atom. The C(26)-H(14) bond length is 0.95 Å. In the thirty-first C site, C(27) is bonded in a distorted bent 120 degrees geometry to one C(24), one O(1), and one O(2) atom. The C(27)-O(1) bond length is 1.32 Å. The C(27)-O(2) bond length is 1.24 Å. In the thirty-second C site, C(28) is bonded in a trigonal planar geometry to one C(10), one C(29), and one C(33) atom. The C(28)-C(29) bond length is 1.40 Å. The C(28)-C(33) bond length is 1.39 Å. In the thirty-third C site, C(29) is bonded in a distorted single-bond geometry to one C(28) and one H(15) atom. The C(29)-H(15) bond length is 0.95 Å. In the thirty-fourth C site, C(30) is bonded in a distorted single-bond geometry to one C(31) and one H(16) atom. The C(30)-C(31) bond length is 1.41 Å. The C(30)-H(16) bond length is 0.95 Å. In the thirty-fifth C site, C(31) is bonded in a trigonal planar geometry to one C(30), one C(32), and one C(34) atom. The C(31)-C(32) bond length is 1.39 Å. The C(31)-C(34) bond length is 1.49 Å. In the thirty-sixth C site, C(32) is bonded in a distorted single-bond geometry to one C(31) and one H(17) atom. The C(32)-H(17) bond length is 0.95 Å. In the thirty-seventh C site, C(33) is bonded in a distorted single-bond geometry to one C(28) and one H(18) atom. The C(33)-H(18) bond length is 0.95 Å. In the thirty-eighth C site, C(34) is bonded in a distorted bent 120 degrees geometry to one C(31), one O(3), and one O(4) atom. The C(34)-O(3) bond length is 1.30 Å. The C(34)-O(4) bond length is 1.24 Å. In the thirty-ninth C site, C(35) is bonded in a trigonal planar geometry to one C(15), one C(36), and one C(40) atom. The C(35)-C(36) bond length is 1.39 Å. The C(35)-C(40) bond length is 1.39 Å. In the fortieth C site, C(36) is bonded in a distorted single-bond geometry to one C(35) and one H(19) atom. The C(36)-H(19) bond length is 0.95 Å. In the forty-first C site, C(37) is bonded in a distorted single-bond geometry to one C(38) and one H(20) atom. The C(37)-C(38) bond length is 1.37 Å. The C(37)-H(20) bond length is 0.95 Å. In the forty-second C site, C(38) is bonded in a trigonal planar geometry to one C(37), one C(39), and one C(41) atom. The C(38)-C(39) bond length is 1.40 Å. The C(38)-C(41) bond length is 1.50 Å. In the forty-third C site, C(39) is bonded in a distorted trigonal planar geometry to one C(38), one C(40), and one H(21) atom. The C(39)-C(40) bond length is 1.37 Å. The C(39)-H(21) bond length is 0.95 Å. In the forty-fourth C site, C(40) is bonded in a distorted single-bond geometry to one C(35), one C(39), and one H(22) atom. The C(40)-H(22) bond length is 0.95 Å. In the forty-fifth C site, C(41) is bonded in a bent 120 degrees geometry to one C(38), one O(5), and one O(6) atom. The C(41)-O(5) bond length is 1.24 Å. The C(41)-O(6) bond length is 1.27 Å. In the forty-sixth C site, C(42) is bonded in a trigonal planar geometry to one C(20), one C(43), and one C(47) atom. The C(42)-C(43) bond length is 1.41 Å. The C(42)-C(47) bond length is 1.37 Å. In the forty-seventh C site, C(43) is bonded in a distorted single-bond geometry to one C(42) and one H(23) atom. The C(43)-H(23) bond length is 0.95 Å. In the forty-eighth C site, C(44) is bonded in a distorted single-bond geometry to one C(45) and one H(24) atom. The C(44)-C(45) bond length is 1.40 Å. The C(44)-H(24) bond length is 0.95 Å. In the forty-ninth C site, C(45) is bonded in a trigonal planar geometry to one C(44), one C(46), and one C(48) atom. The C(45)-C(46) bond length is 1.40 Å. The C(45)-C(48) bond length is 1.47 Å. In the fiftieth C site, C(46) is bonded in a distorted single-bond geometry to one C(45) and one H(25) atom. The C(46)-H(25) bond length is 0.95 Å. In the fifty-first C site, C(47) is bonded in a distorted single-bond geometry to one C(42) and one H(26) atom. The C(47)-H(26) bond length is 0.95 Å. In the fifty-second C site, C(48) is bonded in a bent 120 degrees geometry to one C(45), one O(7), and one O(8) atom. The C(48)-O(7) bond length is 1.26 Å. The C(48)-O(8) bond length is 1.27 Å. In the fifty-third C site, C(59) is bonded in a distorted single-bond geometry to one C(72) and one H(32) atom. The C(59)-H(32) bond length is 0.95 Å. In the fifty-fourth C site, C(62) is bonded in a distorted single-bond geometry to one C(63) and one H(34) atom. The C(62)-C(63) bond length is 1.39 Å. The C(62)-H(34) bond length is 0.95 Å. In the fifty-fifth C site, C(63) is bonded in a trigonal planar geometry to one C(62), one C(64), and one C(66) atom. The C(63)-C(64) bond length is 1.33 Å. The C(63)-C(66) bond length is 1.48 Å. In the fifty-sixth C site, C(64) is bonded in a distorted single-bond geometry to one C(63) and one H(35) atom. The C(64)-H(35) bond length is 0.95 Å. In the fifty-seventh C site, C(66) is bonded in a bent 120 degrees geometry to one C(63), one O(10), and one O(11) atom. The C(66)-O(10) bond length is 1.22 Å. The C(66)-O(11) bond length is 1.22 Å. In the fifty-eighth C site, C(68) is bonded in a distorted single-bond geometry to one C(75) and one H(38) atom. The C(68)-H(38) bond length is 0.95 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one C(1), one C(4), and one H(9) atom. The N(1)-H(9) bond length is 0.88 Å. In the second N site, N(2) is bonded in a water-like geometry to one C(6) and one C(9) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one C(11), one C(14), and one H(10) atom. The N(3)-H(10) bond length is 0.88 Å. In the fourth N site, N(4) is bonded in a water-like geometry to one C(16) and one C(19) atom. There are thirty inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(12) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(13) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(17) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(18) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one N(1) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one N(3) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(22) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(23) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(25) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(26) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(29) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(30) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(32) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(33) atom. In the nineteenth H site, H(19) is bonded in a single-bond geometry to one C(36) atom. In the twentieth H site, H(20) is bonded in a single-bond geometry to one C(37) atom. In the twenty-first H site, H(21) is bonded in a single-bond geometry to one C(39) atom. In the twenty-second H site, H(22) is bonded in a single-bond geometry to one C(40) atom. In the twenty-third H site, H(23) is bonded in a single-bond geometry to one C(43) atom. In the twenty-fourth H site, H(24) is bonded in a single-bond geometry to one C(44) atom. In the twenty-fifth H site, H(25) is bonded in a single-bond geometry to one C(46) atom. In the twenty-sixth H site, H(26) is bonded in a single-bond geometry to one C(47) atom. In the twenty-seventh H site, H(32) is bonded in a single-bond geometry to one C(59) atom. In the twenty-eighth H site, H(34) is bonded in a single-bond geometry to one C(62) atom. In the twenty-ninth H site, H(35) is bonded in a single-bond geometry to one C(64) atom. In the thirtieth H site, H(38) is bonded in a single-bond geometry to one C(68) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted L-shaped geometry to one Sm(2) and one C(27) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Sm(2) and one C(27) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Sm(1), one Sm(2), and one C(34) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Sm(2) and one C(34) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one Sm(2) and one C(41) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Sm(1), one Sm(2), and one C(41) atom. In the seventh O site, O(7) is bonded in a distorted linear geometry to one Sm(1) and one C(48) atom. In the eighth O site, O(8) is bonded in a distorted water-like geometry to one Sm(1) and one C(48) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Sm(1) and one C(73) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one C(66) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Sm(2) and one C(66) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Sm(1) and one C(76) atom. Linkers: 2 [O]C(=O)c1ccc(/C2=C3\C=C/C(=C(\c4ccc(C([O])=O)cc4)C4=N/C(=C(/c5ccc(C([O])=O)cc5)C5=CC=C([N]5)/C(c5ccc([C]=O)cc5)=C5/C=CC2=N5)C=C4)[N]3)cc1 ,4 [O]C(=O)c1ccc(-c2c3nc(c(-c4ccc(C([O])=O)cc4)c4ccc([nH]4)c(-c4ccc(C([O])=O)cc4)c4nc(c(-c5ccc(C([O])=O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1. Metal clusters: 2 [O][C]O[Sm]12(O[C]O1)O[C]O[Sm]134(O[C]O2)O[C]O[Sm]2(O[C]O[Sm]5(O[C][O])(O[C]O5)O[C]O2)(O[C]O1)(O[C]O3)O[C]O4. The MOF has largest included sphere 5.93 A, density 1.26 g/cm3, surface area 3938.74 m2/g, accessible volume 0.44 cm3/g |
TISLIR_clean | (CH3)2Cd5C14N18H8(O2Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure consists of four 02329_fluka molecules inside a Cd5C14N18H8(O2Cl)2 framework. In the Cd5C14N18H8(O2Cl)2 framework, there are three inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one N(1), one N(2), one N(5), one N(9), and one O(2) atom to form corner-sharing CdN4O square pyramids. The corner-sharing octahedral tilt angles are 76°. The Cd(1)-N(1) bond length is 2.30 Å. The Cd(1)-N(2) bond length is 2.29 Å. The Cd(1)-N(5) bond length is 2.34 Å. The Cd(1)-N(9) bond length is 2.34 Å. The Cd(1)-O(2) bond length is 2.37 Å. In the second Cd site, Cd(2) is bonded to one N(6), one N(7), one N(8), one O(1), one O(2), and one Cl(1) atom to form distorted CdN3ClO2 octahedra that share a cornercorner with one Cd(3)N4Cl2 octahedra and a cornercorner with one Cd(1)N4O square pyramid. The corner-sharing octahedral tilt angles are 76°. The Cd(2)-N(6) bond length is 2.31 Å. The Cd(2)-N(7) bond length is 2.30 Å. The Cd(2)-N(8) bond length is 2.31 Å. The Cd(2)-O(1) bond length is 2.51 Å. The Cd(2)-O(2) bond length is 2.38 Å. The Cd(2)-Cl(1) bond length is 2.53 Å. In the third Cd site, Cd(3) is bonded to two equivalent N(3), two equivalent N(4), and two equivalent Cl(1) atoms to form corner-sharing CdN4Cl2 octahedra. The corner-sharing octahedral tilt angles are 76°. Both Cd(3)-N(3) bond lengths are 2.28 Å. Both Cd(3)-N(4) bond lengths are 2.33 Å. Both Cd(3)-Cl(1) bond lengths are 2.77 Å. There are seven inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(3), one N(5), and one H(1) atom. The C(1)-N(3) bond length is 1.33 Å. The C(1)-N(5) bond length is 1.32 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a bent 120 degrees geometry to one N(2) and one N(4) atom. The C(2)-N(2) bond length is 1.33 Å. The C(2)-N(4) bond length is 1.32 Å. In the third C site, C(3) is bonded in a bent 120 degrees geometry to one N(2) and one N(8) atom. The C(3)-N(2) bond length is 1.33 Å. The C(3)-N(8) bond length is 1.33 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one N(1), one N(7), and one H(2) atom. The C(4)-N(1) bond length is 1.34 Å. The C(4)-N(7) bond length is 1.31 Å. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one N(1), one N(9), and one H(3) atom. The C(5)-N(1) bond length is 1.34 Å. The C(5)-N(9) bond length is 1.32 Å. The C(5)-H(3) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one N(3), one N(6), and one H(4) atom. The C(6)-N(3) bond length is 1.34 Å. The C(6)-N(6) bond length is 1.33 Å. The C(6)-H(4) bond length is 0.93 Å. In the seventh C site, C(8) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(8)-O(1) bond length is 1.25 Å. The C(8)-O(2) bond length is 1.27 Å. There are nine inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(4), and one C(5) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(2), and one C(3) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Cd(3), one C(1), and one C(6) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Cd(3), one C(2), and one N(8) atom. The N(4)-N(8) bond length is 1.36 Å. In the fifth N site, N(5) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(1), and one N(6) atom. The N(5)-N(6) bond length is 1.37 Å. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one Cd(2), one C(6), and one N(5) atom. In the seventh N site, N(7) is bonded in a 3-coordinate geometry to one Cd(2), one C(4), and one N(9) atom. The N(7)-N(9) bond length is 1.38 Å. In the eighth N site, N(8) is bonded in a distorted trigonal planar geometry to one Cd(2), one C(3), and one N(4) atom. In the ninth N site, N(9) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(5), and one N(7) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(6) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cd(2) and one C(8) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cd(1), one Cd(2), and one C(8) atom. Cl(1) is bonded in a water-like geometry to one Cd(2) and one Cd(3) atom. Linkers: 2 [C]1=N[C]=N[N]1 ,1 [C]1N=[C]N=N1 ,7 [N]1=CN=NC=1 ,1 C1=NN=C[N]1 ,1 [C]1=NN=[C][N]1. Metal clusters: 2 C[C]1O[Cd]2N=N[Cd](Cl)(/N=N\[Cd]/N=N\[Cd]34(Cl)N=N[Cd](N=N3)O[C](C)O4)(N=N2)O1. The MOF has largest included sphere 3.87 A, density 2.06 g/cm3, surface area 3100.10 m2/g, accessible volume 0.16 cm3/g |
LAGNAK_clean | YH6(C2O)6 is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one YH6(C2O)6 cluster. Y(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Y(1)-O(1) bond length is 2.46 Å. The Y(1)-O(2) bond length is 2.50 Å. The Y(1)-O(3) bond length is 2.24 Å. The Y(1)-O(4) bond length is 2.24 Å. The Y(1)-O(5) bond length is 2.41 Å. The Y(1)-O(6) bond length is 2.51 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(4) atom. The C(1)-C(2) bond length is 1.38 Å. The C(1)-C(3) bond length is 1.38 Å. The C(1)-C(4) bond length is 1.51 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1) and one H(1) atom. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(1) and one H(2) atom. The C(3)-H(2) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(4)-O(1) bond length is 1.26 Å. The C(4)-O(2) bond length is 1.26 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(6), one C(7), and one C(8) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-C(7) bond length is 1.39 Å. The C(5)-C(8) bond length is 1.50 Å. In the sixth C site, C(6) is bonded in a single-bond geometry to one C(5) and one H(3) atom. The C(6)-H(3) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a single-bond geometry to one C(5) and one H(4) atom. The C(7)-H(4) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.26 Å. The C(8)-O(4) bond length is 1.25 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(12) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-C(11) bond length is 1.40 Å. The C(9)-C(12) bond length is 1.50 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(9) and one H(5) atom. The C(10)-H(5) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a single-bond geometry to one C(9) and one H(6) atom. The C(11)-H(6) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a bent 120 degrees geometry to one C(9), one O(5), and one O(6) atom. The C(12)-O(5) bond length is 1.26 Å. The C(12)-O(6) bond length is 1.26 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(10) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(11) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted L-shaped geometry to one Y(1) and one C(4) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Y(1) and one C(4) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Y(1) and one C(8) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Y(1) and one C(8) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Y(1) and one C(12) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Y(1) and one C(12) atom. Linkers: 3 [O]C(=O)c1ccc(C([O])=O)cc1. Metal clusters: 1 [C]1O[Y]23(O1)(O[C]O2)O[C]O[Y]12(O[C]O1)(O[C]O2)O[C]O3. RCSR code: pcu. The MOF has largest included sphere 5.49 A, density 1.02 g/cm3, surface area 4091.24 m2/g, accessible volume 0.62 cm3/g |
QAGQEW_clean | CdC10H2(SO2)2 crystallizes in the cubic Fm-3c space group. Cd(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted edge-sharing CdO6 octahedra. Both Cd(1)-O(2) bond lengths are 2.32 Å. There are two shorter (2.29 Å) and two longer (2.52 Å) Cd(1)-O(1) bond lengths. There are five inequivalent C sites. In the first C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one S(1) atom. The C(2)-C(1) bond length is 1.48 Å. The C(2)-C(3) bond length is 1.42 Å. The C(2)-S(1) bond length is 1.74 Å. In the second C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-O(1) bond length is 1.28 Å. The C(1)-O(2) bond length is 1.26 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.47 Å. The C(3)-H(1) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(3) and two equivalent C(5) atoms. There is one shorter (1.40 Å) and one longer (1.42 Å) C(4)-C(5) bond length. In the fifth C site, C(5) is bonded in a trigonal planar geometry to two equivalent C(4) and one S(1) atom. The C(5)-S(1) bond length is 1.71 Å. H(1) is bonded in a single-bond geometry to one C(3) atom. S(1) is bonded in an L-shaped geometry to one C(2) and one C(5) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Cd(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(1) atom. Linkers: 16 [O]C(=O)c1cc2c(s1)c1cc(C([O])=O)sc1c1cc(C([O])=O)sc21. Metal clusters: 6 [C]1O[Cd]23O[C]O[Cd]4(O1)O[C]O[Cd]1(O[C]O4)O[C]O[Cd](O[C]O2)(O[C]O3)O[C]O1. RCSR code: the. The MOF has largest included sphere 16.48 A, density 0.96 g/cm3, surface area 3023.14 m2/g, accessible volume 0.69 cm3/g |
QEZZOL_clean | W2Cu3H6(C11N10)2(CH)2 crystallizes in the orthorhombic Pmmn space group. The structure consists of eight 02329_fluka molecules inside a W2Cu3H6(C11N10)2 framework. In the W2Cu3H6(C11N10)2 framework, there are two inequivalent W sites. In the first W site, W(1) is bonded in a 8-coordinate geometry to one C(11), one C(12), two equivalent C(1), two equivalent C(2), and two equivalent C(3) atoms. The W(1)-C(11) bond length is 2.18 Å. The W(1)-C(12) bond length is 2.16 Å. Both W(1)-C(1) bond lengths are 2.18 Å. Both W(1)-C(2) bond lengths are 2.17 Å. Both W(1)-C(3) bond lengths are 2.17 Å. In the second W site, W(2) is bonded in a 8-coordinate geometry to one C(13), one C(14), two equivalent C(4), two equivalent C(5), and two equivalent C(6) atoms. The W(2)-C(13) bond length is 2.17 Å. The W(2)-C(14) bond length is 2.19 Å. Both W(2)-C(4) bond lengths are 2.18 Å. Both W(2)-C(5) bond lengths are 2.16 Å. Both W(2)-C(6) bond lengths are 2.17 Å. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in an octahedral geometry to two equivalent N(1), two equivalent N(4), and two equivalent N(7) atoms. Both Cu(1)-N(1) bond lengths are 2.02 Å. Both Cu(1)-N(4) bond lengths are 2.36 Å. Both Cu(1)-N(7) bond lengths are 2.04 Å. In the second Cu site, Cu(2) is bonded in an octahedral geometry to two equivalent N(2), two equivalent N(5), and two equivalent N(8) atoms. Both Cu(2)-N(2) bond lengths are 2.35 Å. Both Cu(2)-N(5) bond lengths are 1.99 Å. Both Cu(2)-N(8) bond lengths are 2.03 Å. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent N(3) and two equivalent N(6) atoms. Both Cu(3)-N(3) bond lengths are 1.98 Å. Both Cu(3)-N(6) bond lengths are 1.98 Å. There are thirteen inequivalent C sites. In the first C site, C(11) is bonded in a distorted linear geometry to one W(1) and one N(9) atom. The C(11)-N(9) bond length is 1.15 Å. In the second C site, C(12) is bonded in a distorted linear geometry to one W(1) and one N(10) atom. The C(12)-N(10) bond length is 1.16 Å. In the third C site, C(13) is bonded in a distorted linear geometry to one W(2) and one N(11) atom. The C(13)-N(11) bond length is 1.16 Å. In the fourth C site, C(14) is bonded in a distorted single-bond geometry to one W(2) and one N(12) atom. The C(14)-N(12) bond length is 1.14 Å. In the fifth C site, C(1) is bonded in a distorted linear geometry to one W(1) and one N(1) atom. The C(1)-N(1) bond length is 1.13 Å. In the sixth C site, C(2) is bonded in a distorted linear geometry to one W(1) and one N(2) atom. The C(2)-N(2) bond length is 1.14 Å. In the seventh C site, C(3) is bonded in a linear geometry to one W(1) and one N(3) atom. The C(3)-N(3) bond length is 1.16 Å. In the eighth C site, C(4) is bonded in a linear geometry to one W(2) and one N(4) atom. The C(4)-N(4) bond length is 1.15 Å. In the ninth C site, C(5) is bonded in a distorted linear geometry to one W(2) and one N(5) atom. The C(5)-N(5) bond length is 1.16 Å. In the tenth C site, C(6) is bonded in a linear geometry to one W(2) and one N(6) atom. The C(6)-N(6) bond length is 1.14 Å. In the eleventh C site, C(7) is bonded in a trigonal planar geometry to one N(7), one N(8), and one H(1) atom. The C(7)-N(7) bond length is 1.34 Å. The C(7)-N(8) bond length is 1.33 Å. The C(7)-H(1) bond length is 0.93 Å. In the twelfth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(2) atom. The C(8)-N(7) bond length is 1.36 Å. The C(8)-H(2) bond length is 0.93 Å. In the thirteenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(4) atom. The C(10)-N(8) bond length is 1.34 Å. The C(10)-H(4) bond length is 0.93 Å. There are twelve inequivalent N sites. In the first N site, N(1) is bonded in a linear geometry to one Cu(1) and one C(1) atom. In the second N site, N(2) is bonded in a linear geometry to one Cu(2) and one C(2) atom. In the third N site, N(3) is bonded in a linear geometry to one Cu(3) and one C(3) atom. In the fourth N site, N(4) is bonded in a bent 150 degrees geometry to one Cu(1) and one C(4) atom. In the fifth N site, N(5) is bonded in a bent 150 degrees geometry to one Cu(2) and one C(5) atom. In the sixth N site, N(6) is bonded in a linear geometry to one Cu(3) and one C(6) atom. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one Cu(1), one C(7), and one C(8) atom. In the eighth N site, N(8) is bonded in a trigonal planar geometry to one Cu(2), one C(10), and one C(7) atom. In the ninth N site, N(9) is bonded in a single-bond geometry to one C(11) atom. In the tenth N site, N(10) is bonded in a single-bond geometry to one C(12) atom. In the eleventh N site, N(11) is bonded in a single-bond geometry to one C(13) atom. In the twelfth N site, N(12) is bonded in a single-bond geometry to one C(14) atom. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(7) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(8) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(10) atom. Linkers: 8 c1cncnc1. Metal clusters: 8 [Cu]. The MOF has largest included sphere 6.26 A, density 1.73 g/cm3, surface area 2926.35 m2/g, accessible volume 0.27 cm3/g |
CICSOW01_clean | FeH12(C2N3)6 crystallizes in the trigonal R-3 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in an octahedral geometry to six equivalent N(1) atoms. All Fe(1)-N(1) bond lengths are 2.15 Å. In the second Fe site, Fe(2) is bonded in an octahedral geometry to six equivalent N(6) atoms. All Fe(2)-N(6) bond lengths are 2.01 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(1), one N(3), and one H(1) atom. The C(1)-N(1) bond length is 1.30 Å. The C(1)-N(3) bond length is 1.35 Å. The C(1)-H(1) bond length is 0.94 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one N(2), one N(3), and one H(2) atom. The C(2)-N(2) bond length is 1.30 Å. The C(2)-N(3) bond length is 1.36 Å. The C(2)-H(2) bond length is 0.96 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one N(4), one N(5), and one H(3) atom. The C(3)-N(4) bond length is 1.36 Å. The C(3)-N(5) bond length is 1.30 Å. The C(3)-H(3) bond length is 0.89 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one N(4), one N(6), and one H(4) atom. The C(4)-N(4) bond length is 1.35 Å. The C(4)-N(6) bond length is 1.29 Å. The C(4)-H(4) bond length is 0.96 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one C(1), and one N(2) atom. The N(1)-N(2) bond length is 1.40 Å. In the second N site, N(2) is bonded in a distorted water-like geometry to one C(2) and one N(1) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one C(1), one C(2), and one N(4) atom. The N(3)-N(4) bond length is 1.37 Å. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one C(3), one C(4), and one N(3) atom. In the fifth N site, N(5) is bonded in a distorted water-like geometry to one C(3) and one N(6) atom. The N(5)-N(6) bond length is 1.39 Å. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one Fe(2), one C(4), and one N(5) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(4) atom. Linkers: 18 c1nncn1-n1cnnc1. Metal clusters: 6 [Fe]. The MOF has largest included sphere 5.14 A, density 1.29 g/cm3, surface area 3960.88 m2/g, accessible volume 0.33 cm3/g |
VUMCEM_clean | CoH22(C7N3)4(CH)8 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen 02329_fluka molecules and two CoH22(C7N3)4 clusters. In each CoH22(C7N3)4 cluster, Co(1) is bonded in an octahedral geometry to two equivalent N(1), two equivalent N(3), and two equivalent N(5) atoms. Both Co(1)-N(1) bond lengths are 2.15 Å. Both Co(1)-N(3) bond lengths are 2.19 Å. Both Co(1)-N(5) bond lengths are 2.15 Å. There are fourteen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(1) atom. The C(1)-N(1) bond length is 1.31 Å. The C(1)-N(2) bond length is 1.35 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(3), one N(1), and one H(2) atom. The C(2)-C(3) bond length is 1.35 Å. The C(2)-N(1) bond length is 1.39 Å. The C(2)-H(2) bond length is 0.93 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(2), one N(2), and one H(3) atom. The C(3)-N(2) bond length is 1.37 Å. The C(3)-H(3) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one N(2) atom. The C(4)-N(2) bond length is 1.43 Å. In the fifth C site, C(8) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(7) atom. The C(8)-N(3) bond length is 1.32 Å. The C(8)-N(4) bond length is 1.36 Å. The C(8)-H(7) bond length is 0.93 Å. In the sixth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(10), one N(3), and one H(8) atom. The C(9)-C(10) bond length is 1.35 Å. The C(9)-N(3) bond length is 1.38 Å. The C(9)-H(8) bond length is 0.93 Å. In the seventh C site, C(10) is bonded in a 3-coordinate geometry to one C(9), one N(4), and one H(9) atom. The C(10)-N(4) bond length is 1.38 Å. The C(10)-H(9) bond length is 0.93 Å. In the eighth C site, C(11) is bonded in a distorted trigonal planar geometry to one C(12), one C(13), and one N(4) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-C(13) bond length is 1.39 Å. The C(11)-N(4) bond length is 1.44 Å. In the ninth C site, C(12) is bonded in a distorted single-bond geometry to one C(11) and one H(10) atom. The C(12)-H(10) bond length is 0.93 Å. In the tenth C site, C(13) is bonded in a distorted single-bond geometry to one C(11) and one H(11) atom. The C(13)-H(11) bond length is 0.93 Å. In the eleventh C site, C(14) is bonded in a trigonal planar geometry to one N(5), one N(6), and one H(12) atom. The C(14)-N(5) bond length is 1.32 Å. The C(14)-N(6) bond length is 1.35 Å. The C(14)-H(12) bond length is 0.93 Å. In the twelfth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(16), one N(5), and one H(13) atom. The C(15)-C(16) bond length is 1.35 Å. The C(15)-N(5) bond length is 1.38 Å. The C(15)-H(13) bond length is 0.93 Å. In the thirteenth C site, C(16) is bonded in a 3-coordinate geometry to one C(15), one N(6), and one H(14) atom. The C(16)-N(6) bond length is 1.38 Å. The C(16)-H(14) bond length is 0.93 Å. In the fourteenth C site, C(17) is bonded in a distorted single-bond geometry to one N(6) atom. The C(17)-N(6) bond length is 1.43 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Co(1), one C(1), and one C(2) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Co(1), one C(8), and one C(9) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(8) atom. In the fifth N site, N(5) is bonded in a distorted trigonal planar geometry to one Co(1), one C(14), and one C(15) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one C(14), one C(16), and one C(17) atom. There are eleven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(7) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(8) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(9) is bonded in a single-bond geometry to one C(10) atom. In the seventh H site, H(10) is bonded in a single-bond geometry to one C(12) atom. In the eighth H site, H(13) is bonded in a single-bond geometry to one C(15) atom. In the ninth H site, H(12) is bonded in a single-bond geometry to one C(14) atom. In the tenth H site, H(14) is bonded in a single-bond geometry to one C(16) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(13) atom. Linkers: 6 c1cn(-c2ccc(-n3ccnc3)cc2)cn1. Metal clusters: 2 [Co]. The MOF has largest included sphere 5.05 A, density 1.02 g/cm3, surface area 5095.19 m2/g, accessible volume 0.45 cm3/g |
AHUTIH_clean | LaC5H2O8 crystallizes in the monoclinic P2_1/c space group. La(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. The La(1)-O(1) bond length is 2.51 Å. The La(1)-O(2) bond length is 2.57 Å. The La(1)-O(3) bond length is 2.67 Å. The La(1)-O(4) bond length is 2.59 Å. The La(1)-O(5) bond length is 2.50 Å. The La(1)-O(6) bond length is 2.49 Å. The La(1)-O(7) bond length is 2.55 Å. The La(1)-O(8) bond length is 2.59 Å. There are five inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.26 Å. In the second C site, C(2) is bonded in a distorted water-like geometry to one H(1) and one O(3) atom. The C(2)-H(1) bond length is 0.98 Å. The C(2)-O(3) bond length is 1.44 Å. In the third C site, C(3) is bonded in a distorted water-like geometry to one H(2) and one O(4) atom. The C(3)-H(2) bond length is 0.98 Å. The C(3)-O(4) bond length is 1.45 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(4)-O(5) bond length is 1.25 Å. The C(4)-O(6) bond length is 1.24 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one O(7) and one O(8) atom. The C(5)-O(7) bond length is 1.27 Å. The C(5)-O(8) bond length is 1.23 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one La(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one La(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one La(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one La(1) and one C(3) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one La(1) and one C(4) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one La(1) and one C(4) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one La(1) and one C(5) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one La(1) and one C(5) atom. Linkers: 2 [O]C(=O)[C@H]([O])[C@@H]([O])C([O])=O ,2 [O]C(=O)[C@@H]([O])[C@H]([O])C([O])=O ,1 [O]C(=O)C([O])=O. Metal clusters: 4 [La]. The MOF has largest included sphere 4.19 A, density 2.05 g/cm3, surface area 2550.40 m2/g, accessible volume 0.17 cm3/g |
ZALGEB_clean | NaEuMo6AlC6NH3O20CHCH3 crystallizes in the triclinic P-1 space group. The structure consists of two 02329_fluka molecules and two 02329_fluka molecules inside a NaEuMo6AlC6NH3O20 framework. In the NaEuMo6AlC6NH3O20 framework, Na(1) is bonded in a rectangular see-saw-like geometry to one O(12), one O(17), and two equivalent O(20) atoms. The Na(1)-O(12) bond length is 2.53 Å. The Na(1)-O(17) bond length is 2.37 Å. Both Na(1)-O(20) bond lengths are 2.40 Å. Eu(1) is bonded in a 7-coordinate geometry to one O(1), one O(12), one O(2), one O(4), one O(5), and two equivalent O(3) atoms. The Eu(1)-O(1) bond length is 2.37 Å. The Eu(1)-O(12) bond length is 2.54 Å. The Eu(1)-O(2) bond length is 2.36 Å. The Eu(1)-O(4) bond length is 2.47 Å. The Eu(1)-O(5) bond length is 2.43 Å. There is one shorter (2.35 Å) and one longer (2.54 Å) Eu(1)-O(3) bond length. There are six inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 5-coordinate geometry to one O(5), one O(6), one O(7), one O(8), and one O(9) atom. The Mo(1)-O(5) bond length is 1.73 Å. The Mo(1)-O(6) bond length is 2.29 Å. The Mo(1)-O(7) bond length is 1.92 Å. The Mo(1)-O(8) bond length is 2.23 Å. The Mo(1)-O(9) bond length is 1.94 Å. In the second Mo site, Mo(2) is bonded in a 4-coordinate geometry to one O(10), one O(11), one O(6), and one O(7) atom. The Mo(2)-O(10) bond length is 2.27 Å. The Mo(2)-O(11) bond length is 1.90 Å. The Mo(2)-O(6) bond length is 2.30 Å. The Mo(2)-O(7) bond length is 1.91 Å. In the third Mo site, Mo(3) is bonded in a 4-coordinate geometry to one O(10), one O(11), one O(8), and one O(9) atom. The Mo(3)-O(10) bond length is 2.25 Å. The Mo(3)-O(11) bond length is 1.95 Å. The Mo(3)-O(8) bond length is 2.30 Å. The Mo(3)-O(9) bond length is 1.93 Å. In the fourth Mo site, Mo(4) is bonded in a 5-coordinate geometry to one O(13), one O(14), one O(15), one O(16), and one O(17) atom. The Mo(4)-O(13) bond length is 2.25 Å. The Mo(4)-O(14) bond length is 2.28 Å. The Mo(4)-O(15) bond length is 1.94 Å. The Mo(4)-O(16) bond length is 1.92 Å. The Mo(4)-O(17) bond length is 1.70 Å. In the fifth Mo site, Mo(5) is bonded in a 4-coordinate geometry to one O(14), one O(15), one O(18), and one O(19) atom. The Mo(5)-O(14) bond length is 2.28 Å. The Mo(5)-O(15) bond length is 1.94 Å. The Mo(5)-O(18) bond length is 2.29 Å. The Mo(5)-O(19) bond length is 1.89 Å. In the sixth Mo site, Mo(6) is bonded in a 4-coordinate geometry to one O(13), one O(16), one O(18), and one O(19) atom. The Mo(6)-O(13) bond length is 2.28 Å. The Mo(6)-O(16) bond length is 1.94 Å. The Mo(6)-O(18) bond length is 2.27 Å. The Mo(6)-O(19) bond length is 1.92 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in an octahedral geometry to two equivalent O(10), two equivalent O(6), and two equivalent O(8) atoms. Both Al(1)-O(10) bond lengths are 1.91 Å. Both Al(1)-O(6) bond lengths are 1.89 Å. Both Al(1)-O(8) bond lengths are 1.89 Å. In the second Al site, Al(2) is bonded in an octahedral geometry to two equivalent O(13), two equivalent O(14), and two equivalent O(18) atoms. Both Al(2)-O(13) bond lengths are 1.89 Å. Both Al(2)-O(14) bond lengths are 1.90 Å. Both Al(2)-O(18) bond lengths are 1.88 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.35 Å. The C(1)-H(1) bond length is 0.95 Å. In the second C site, C(3) is bonded in a distorted single-bond geometry to one C(4) and one H(3) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-H(3) bond length is 0.95 Å. In the third C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(6) atom. The C(4)-C(5) bond length is 1.35 Å. The C(4)-C(6) bond length is 1.53 Å. In the fourth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one N(1), and one H(4) atom. The C(5)-N(1) bond length is 1.35 Å. The C(5)-H(4) bond length is 0.95 Å. In the fifth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(1), and one O(2) atom. The C(6)-O(1) bond length is 1.24 Å. The C(6)-O(2) bond length is 1.24 Å. In the sixth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(8)-O(3) bond length is 1.25 Å. The C(8)-O(4) bond length is 1.26 Å. N(1) is bonded in a bent 120 degrees geometry to one C(1) and one C(5) atom. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(5) atom. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Eu(1) and one C(6) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Eu(1) and one C(6) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Eu(1) and one C(8) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Eu(1) and one C(8) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Eu(1) and one Mo(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Mo(1), one Mo(2), and one Al(1) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Mo(1) and one Mo(2) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Mo(1), one Mo(3), and one Al(1) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Mo(1) and one Mo(3) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Mo(2), one Mo(3), and one Al(1) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Mo(2) and one Mo(3) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Na(1) and one Eu(1) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Mo(4), one Mo(6), and one Al(2) atom. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one Mo(4), one Mo(5), and one Al(2) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one Mo(4) and one Mo(5) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one Mo(4) and one Mo(6) atom. In the seventeenth O site, O(17) is bonded in a linear geometry to one Na(1) and one Mo(4) atom. In the eighteenth O site, O(18) is bonded in a distorted single-bond geometry to one Mo(5), one Mo(6), and one Al(2) atom. In the nineteenth O site, O(19) is bonded in a bent 120 degrees geometry to one Mo(5) and one Mo(6) atom. In the twentieth O site, O(20) is bonded in an L-shaped geometry to two equivalent Na(1) atoms. Linkers: 2 [O]C(=O)c1cccnc1 ,2 CC([O])=O. Metal clusters: 2 [Na] ,2 [Eu] ,2 [Al] ,12 [Mo]. The MOF has largest included sphere 6.62 A, density 1.82 g/cm3, surface area 2456.09 m2/g, accessible volume 0.32 cm3/g |
DUMXIU_clean | DyC12H8(NO3)3 is Indium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two DyC12H8(NO3)3 clusters. Dy(1) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), one O(7), one O(9), and two equivalent O(8) atoms. The Dy(1)-O(1) bond length is 2.35 Å. The Dy(1)-O(2) bond length is 2.37 Å. The Dy(1)-O(3) bond length is 2.53 Å. The Dy(1)-O(5) bond length is 2.44 Å. The Dy(1)-O(6) bond length is 2.41 Å. The Dy(1)-O(7) bond length is 2.36 Å. The Dy(1)-O(9) bond length is 2.33 Å. There is one shorter (2.32 Å) and one longer (2.67 Å) Dy(1)-O(8) bond length. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(7) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-C(4) bond length is 1.50 Å. The C(1)-C(7) bond length is 1.39 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1) and one H(1,5,7) atom. The C(2)-H(1,5,7) bond length is 0.93 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(2) atom. The C(3)-N(2) bond length is 1.35 Å. The C(3)-H(2) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(7) atom. The C(4)-O(1) bond length is 1.26 Å. The C(4)-O(7) bond length is 1.26 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(3) atom. The C(5)-N(2) bond length is 1.34 Å. The C(5)-H(3) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(4) atom. The C(6)-N(3) bond length is 1.35 Å. The C(6)-H(4) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(1) and one H(1,5,7) atom. The C(7)-H(1,5,7) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(12) and one H(6) atom. The C(8)-C(12) bond length is 1.39 Å. The C(8)-H(6) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a bent 120 degrees geometry to one C(12), one O(6), and one O(8) atom. The C(9)-C(12) bond length is 1.49 Å. The C(9)-O(6) bond length is 1.26 Å. The C(9)-O(8) bond length is 1.27 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(12) and one H(1,5,7) atom. The C(10)-C(12) bond length is 1.39 Å. The C(10)-H(1,5,7) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(8) atom. The C(11)-N(3) bond length is 1.35 Å. The C(11)-H(8) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(10), one C(8), and one C(9) atom. There are three inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(5) atom. The N(1)-O(3) bond length is 1.26 Å. The N(1)-O(4) bond length is 1.22 Å. The N(1)-O(5) bond length is 1.28 Å. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(3), one C(5), and one O(2) atom. The N(2)-O(2) bond length is 1.33 Å. In the third N site, N(3) is bonded in a trigonal planar geometry to one C(11), one C(6), and one O(9) atom. The N(3)-O(9) bond length is 1.34 Å. There are six inequivalent H sites. In the first H site, H(1,5,7) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(8) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(11) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Dy(1) and one C(4) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Dy(1) and one N(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Dy(1) and one N(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one N(1) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one Dy(1) and one N(1) atom. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one Dy(1) and one C(9) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Dy(1) and one C(4) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to two equivalent Dy(1) and one C(9) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Dy(1) and one N(3) atom. Linkers: 8 [O]C(=O)c1cc[n+]([O-])cc1. Metal clusters: 2 [O][Dy]123([O])O[C]O[Dy]([O])([O])(O[C]O1)(O[C]O2)O[C]O3.[O][N+](=O)[O-].[O][N+](=O)[O-]. RCSR code: pcu. The MOF has largest included sphere 4.39 A, density 1.83 g/cm3, surface area 2865.02 m2/g, accessible volume 0.22 cm3/g |
INEBOT01_clean | (NiH38(C22N5)2)2Ni5H16(C16O9)2(CH)12 is Indium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty-four 02329_fluka molecules, two Ni5H16(C16O9)2 clusters, and four NiH38(C22N5)2 clusters. In each Ni5H16(C16O9)2 cluster, there are three inequivalent Ni sites. In the first Ni site, Ni(2) is bonded to one O(1), one O(2), one O(4), one O(5), and one O(7) atom to form edge-sharing NiO5 square pyramids. The Ni(2)-O(1) bond length is 2.24 Å. The Ni(2)-O(2) bond length is 2.01 Å. The Ni(2)-O(4) bond length is 2.05 Å. The Ni(2)-O(5) bond length is 2.04 Å. The Ni(2)-O(7) bond length is 1.99 Å. In the second Ni site, Ni(3) is bonded in a rectangular see-saw-like geometry to one O(2), one O(3), one O(6), and one O(8) atom. The Ni(3)-O(2) bond length is 1.93 Å. The Ni(3)-O(3) bond length is 2.04 Å. The Ni(3)-O(6) bond length is 2.27 Å. The Ni(3)-O(8) bond length is 2.02 Å. In the third Ni site, Ni(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form edge-sharing NiO6 octahedra. Both Ni(4)-O(1) bond lengths are 2.09 Å. Both Ni(4)-O(2) bond lengths are 2.01 Å. Both Ni(4)-O(6) bond lengths are 2.08 Å. There are sixteen inequivalent C sites. In the first C site, C(37) is bonded in a distorted bent 120 degrees geometry to one C(64), one O(1), and one O(3) atom. The C(37)-C(64) bond length is 1.54 Å. The C(37)-O(1) bond length is 1.24 Å. The C(37)-O(3) bond length is 1.26 Å. In the second C site, C(36) is bonded in a single-bond geometry to one C(64) and one H(26) atom. The C(36)-C(64) bond length is 1.37 Å. The C(36)-H(26) bond length is 0.93 Å. In the third C site, C(40) is bonded in a trigonal planar geometry to one C(1), one C(49), and one C(50) atom. The C(40)-C(1) bond length is 1.30 Å. The C(40)-C(49) bond length is 1.49 Å. The C(40)-C(50) bond length is 1.31 Å. In the fourth C site, C(45) is bonded in a distorted single-bond geometry to one C(64) and one H(34) atom. The C(45)-C(64) bond length is 1.34 Å. The C(45)-H(34) bond length is 0.93 Å. In the fifth C site, C(57) is bonded in a trigonal planar geometry to one C(14), one C(19), and one C(26) atom. The C(57)-C(14) bond length is 1.37 Å. The C(57)-C(19) bond length is 1.40 Å. The C(57)-C(26) bond length is 1.50 Å. In the sixth C site, C(62) is bonded in a distorted single-bond geometry to one C(63) and one H(48) atom. The C(62)-C(63) bond length is 1.38 Å. The C(62)-H(48) bond length is 0.93 Å. In the seventh C site, C(63) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(62) atom. The C(63)-C(10) bond length is 1.37 Å. The C(63)-C(11) bond length is 1.53 Å. In the eighth C site, C(64) is bonded in a trigonal planar geometry to one C(36), one C(37), and one C(45) atom. In the ninth C site, C(49) is bonded in a bent 120 degrees geometry to one C(40), one O(4), and one O(9) atom. The C(49)-O(4) bond length is 1.24 Å. The C(49)-O(9) bond length is 1.23 Å. In the tenth C site, C(50) is bonded in a distorted single-bond geometry to one C(40) and one H(38) atom. The C(50)-H(38) bond length is 0.93 Å. In the eleventh C site, C(1) is bonded in a distorted single-bond geometry to one C(40) and one H(1) atom. The C(1)-H(1) bond length is 0.93 Å. In the twelfth C site, C(10) is bonded in a distorted single-bond geometry to one C(63) and one H(3) atom. The C(10)-H(3) bond length is 0.93 Å. In the thirteenth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(63), one O(7), and one O(8) atom. The C(11)-O(7) bond length is 1.28 Å. The C(11)-O(8) bond length is 1.23 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(57) and one H(6) atom. The C(14)-H(6) bond length is 0.93 Å. In the fifteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(57) and one H(10) atom. The C(19)-H(10) bond length is 0.93 Å. In the sixteenth C site, C(26) is bonded in a distorted bent 120 degrees geometry to one C(57), one O(5), and one O(6) atom. The C(26)-O(5) bond length is 1.26 Å. The C(26)-O(6) bond length is 1.29 Å. There are eight inequivalent H sites. In the first H site, H(6) is bonded in a single-bond geometry to one C(14) atom. In the second H site, H(10) is bonded in a single-bond geometry to one C(19) atom. In the third H site, H(26) is bonded in a single-bond geometry to one C(36) atom. In the fourth H site, H(34) is bonded in a single-bond geometry to one C(45) atom. In the fifth H site, H(38) is bonded in a single-bond geometry to one C(50) atom. In the sixth H site, H(48) is bonded in a single-bond geometry to one C(62) atom. In the seventh H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the eighth H site, H(3) is bonded in a single-bond geometry to one C(10) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ni(2), one Ni(4), and one C(37) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Ni(2), one Ni(3), and one Ni(4) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ni(3) and one C(37) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ni(2) and one C(49) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ni(2) and one C(26) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ni(3), one Ni(4), and one C(26) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Ni(2) and one C(11) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Ni(3) and one C(11) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one C(49) atom. In each NiH38(C22N5)2 cluster, Ni(1) is bonded in an octahedral geometry to one N(10), one N(3), one N(4), one N(6), one N(7), and one N(8) atom. The Ni(1)-N(10) bond length is 2.11 Å. The Ni(1)-N(3) bond length is 2.11 Å. The Ni(1)-N(4) bond length is 2.16 Å. The Ni(1)-N(6) bond length is 2.16 Å. The Ni(1)-N(7) bond length is 2.08 Å. The Ni(1)-N(8) bond length is 2.07 Å. There are forty-four inequivalent C sites. In the first C site, C(2) is bonded in a distorted single-bond geometry to one C(21) and one H(2) atom. The C(2)-C(21) bond length is 1.26 Å. The C(2)-H(2) bond length is 0.93 Å. In the second C site, C(3) is bonded in a distorted single-bond geometry to one C(12), one C(53), and one N(2) atom. The C(3)-C(12) bond length is 1.40 Å. The C(3)-C(53) bond length is 1.41 Å. The C(3)-N(2) bond length is 1.38 Å. In the third C site, C(4) is bonded in a distorted single-bond geometry to one C(5), one C(56), and one N(7) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-C(56) bond length is 1.39 Å. The C(4)-N(7) bond length is 1.40 Å. In the fourth C site, C(5) is bonded in a distorted single-bond geometry to one C(23), one C(4), and one N(1) atom. The C(5)-C(23) bond length is 1.43 Å. The C(5)-N(1) bond length is 1.37 Å. In the fifth C site, C(6) is bonded in a trigonal planar geometry to one C(39), one C(42), and one C(65) atom. The C(6)-C(39) bond length is 1.39 Å. The C(6)-C(42) bond length is 1.36 Å. The C(6)-C(65) bond length is 1.53 Å. In the sixth C site, C(7) is bonded in a trigonal planar geometry to one C(28), one C(59), and one C(66) atom. The C(7)-C(28) bond length is 1.40 Å. The C(7)-C(59) bond length is 1.38 Å. The C(7)-C(66) bond length is 1.51 Å. In the seventh C site, C(8) is bonded in a distorted trigonal planar geometry to one C(55), one N(2), and one N(3) atom. The C(8)-C(55) bond length is 1.52 Å. The C(8)-N(2) bond length is 1.35 Å. The C(8)-N(3) bond length is 1.32 Å. In the eighth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(24), one N(1), and one N(7) atom. The C(9)-C(24) bond length is 1.48 Å. The C(9)-N(1) bond length is 1.35 Å. The C(9)-N(7) bond length is 1.32 Å. In the ninth C site, C(12) is bonded in a distorted single-bond geometry to one C(3) and one H(4) atom. The C(12)-H(4) bond length is 0.93 Å. In the tenth C site, C(13) is bonded in a distorted single-bond geometry to one C(53) and one H(5) atom. The C(13)-C(53) bond length is 1.40 Å. The C(13)-H(5) bond length is 0.93 Å. In the eleventh C site, C(15) is bonded in a distorted single-bond geometry to one C(27), one C(46), and one N(9) atom. The C(15)-C(27) bond length is 1.40 Å. The C(15)-C(46) bond length is 1.40 Å. The C(15)-N(9) bond length is 1.39 Å. In the twelfth C site, C(16) is bonded in a 3-coordinate geometry to one C(17); one N(4); and two equivalent H(7,8) atoms. The C(16)-C(17) bond length is 1.48 Å. The C(16)-N(4) bond length is 1.49 Å. Both C(16)-H(7,8) bond lengths are 0.97 Å. In the thirteenth C site, C(17) is bonded in a distorted trigonal planar geometry to one C(16), one N(5), and one N(8) atom. The C(17)-N(5) bond length is 1.33 Å. The C(17)-N(8) bond length is 1.32 Å. In the fourteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(58) and one H(9) atom. The C(18)-C(58) bond length is 1.39 Å. The C(18)-H(9) bond length is 0.93 Å. In the fifteenth C site, C(20) is bonded in a distorted single-bond geometry to one C(41), one C(61), and one N(5) atom. The C(20)-C(41) bond length is 1.40 Å. The C(20)-C(61) bond length is 1.37 Å. The C(20)-N(5) bond length is 1.41 Å. In the sixteenth C site, C(21) is bonded in a trigonal planar geometry to one C(2), one C(30), and one C(51) atom. The C(21)-C(30) bond length is 1.52 Å. The C(21)-C(51) bond length is 1.29 Å. In the seventeenth C site, C(22) is bonded in a distorted trigonal planar geometry to one C(38), one N(10), and one N(9) atom. The C(22)-C(38) bond length is 1.49 Å. The C(22)-N(10) bond length is 1.33 Å. The C(22)-N(9) bond length is 1.36 Å. In the eighteenth C site, C(23) is bonded in a distorted single-bond geometry to one C(5) and one H(11) atom. The C(23)-H(11) bond length is 0.93 Å. In the nineteenth C site, C(24) is bonded in a 3-coordinate geometry to one C(9), one N(6), one H(12), and one H(13) atom. The C(24)-N(6) bond length is 1.48 Å. The C(24)-H(12) bond length is 0.97 Å. The C(24)-H(13) bond length is 0.97 Å. In the twentieth C site, C(25) is bonded in a 3-coordinate geometry to one N(6), one H(14), and one H(15) atom. The C(25)-N(6) bond length is 1.50 Å. The C(25)-H(14) bond length is 0.97 Å. The C(25)-H(15) bond length is 0.97 Å. In the twenty-first C site, C(27) is bonded in a distorted single-bond geometry to one C(15), one C(43), and one N(10) atom. The C(27)-C(43) bond length is 1.41 Å. The C(27)-N(10) bond length is 1.38 Å. In the twenty-second C site, C(28) is bonded in a distorted single-bond geometry to one C(7) and one H(16) atom. The C(28)-H(16) bond length is 0.93 Å. In the twenty-third C site, C(30) is bonded in a 3-coordinate geometry to one C(21); one N(9); and two equivalent H(18,19) atoms. The C(30)-N(9) bond length is 1.46 Å. Both C(30)-H(18,19) bond lengths are 0.97 Å. In the twenty-fourth C site, C(32) is bonded in a distorted single-bond geometry to one C(61) and one H(21) atom. The C(32)-C(61) bond length is 1.39 Å. The C(32)-H(21) bond length is 0.93 Å. In the twenty-fifth C site, C(34) is bonded in a 3-coordinate geometry to one C(58); one N(5); and two equivalent H(23,24) atoms. The C(34)-C(58) bond length is 1.50 Å. The C(34)-N(5) bond length is 1.46 Å. Both C(34)-H(23,24) bond lengths are 0.97 Å. In the twenty-sixth C site, C(38) is bonded in a 3-coordinate geometry to one C(22); one N(6); and two equivalent H(27,28) atoms. The C(38)-N(6) bond length is 1.48 Å. Both C(38)-H(27,28) bond lengths are 0.97 Å. In the twenty-seventh C site, C(39) is bonded in a distorted single-bond geometry to one C(6) and one H(29) atom. The C(39)-H(29) bond length is 0.93 Å. In the twenty-eighth C site, C(41) is bonded in a distorted single-bond geometry to one C(20) and one H(30) atom. The C(41)-H(30) bond length is 0.93 Å. In the twenty-ninth C site, C(42) is bonded in a single-bond geometry to one C(6) and one H(31) atom. The C(42)-H(31) bond length is 0.93 Å. In the thirtieth C site, C(43) is bonded in a distorted single-bond geometry to one C(27) and one H(32) atom. The C(43)-H(32) bond length is 0.93 Å. In the thirty-first C site, C(44) is bonded in a distorted single-bond geometry to one C(52) and one H(33) atom. The C(44)-C(52) bond length is 1.40 Å. The C(44)-H(33) bond length is 0.93 Å. In the thirty-second C site, C(46) is bonded in a distorted single-bond geometry to one C(15), one C(52), and one H(35) atom. The C(46)-C(52) bond length is 1.36 Å. The C(46)-H(35) bond length is 0.93 Å. In the thirty-third C site, C(51) is bonded in a distorted single-bond geometry to one C(21) and one H(39) atom. The C(51)-H(39) bond length is 0.93 Å. In the thirty-fourth C site, C(52) is bonded in a distorted trigonal planar geometry to one C(44), one C(46), and one H(40) atom. The C(52)-H(40) bond length is 0.93 Å. In the thirty-fifth C site, C(53) is bonded in a distorted single-bond geometry to one C(13), one C(3), and one N(3) atom. The C(53)-N(3) bond length is 1.40 Å. In the thirty-sixth C site, C(54) is bonded in a 3-coordinate geometry to one N(4) and two equivalent H(41,42) atoms. The C(54)-N(4) bond length is 1.48 Å. Both C(54)-H(41,42) bond lengths are 0.97 Å. In the thirty-seventh C site, C(55) is bonded in a 3-coordinate geometry to one C(8); one N(4); and two equivalent H(43,44) atoms. The C(55)-N(4) bond length is 1.50 Å. Both C(55)-H(43,44) bond lengths are 0.97 Å. In the thirty-eighth C site, C(56) is bonded in a single-bond geometry to one C(4) and one H(45) atom. The C(56)-H(45) bond length is 0.93 Å. In the thirty-ninth C site, C(58) is bonded in a trigonal planar geometry to one C(18), one C(34), and one C(60) atom. The C(58)-C(60) bond length is 1.38 Å. In the fortieth C site, C(59) is bonded in a distorted single-bond geometry to one C(7) and one H(46) atom. The C(59)-H(46) bond length is 0.93 Å. In the forty-first C site, C(60) is bonded in a distorted single-bond geometry to one C(58) and one H(47) atom. The C(60)-H(47) bond length is 0.93 Å. In the forty-second C site, C(61) is bonded in a distorted single-bond geometry to one C(20), one C(32), and one N(8) atom. The C(61)-N(8) bond length is 1.40 Å. In the forty-third C site, C(65) is bonded in a 3-coordinate geometry to one C(6), one N(2), one H(49), and one H(50) atom. The C(65)-N(2) bond length is 1.46 Å. The C(65)-H(49) bond length is 0.97 Å. The C(65)-H(50) bond length is 0.97 Å. In the forty-fourth C site, C(66) is bonded in a 3-coordinate geometry to one C(7), one N(1), one H(51), and one H(52) atom. The C(66)-N(1) bond length is 1.47 Å. The C(66)-H(51) bond length is 0.97 Å. The C(66)-H(52) bond length is 0.97 Å. There are ten inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one C(5), one C(66), and one C(9) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(3), one C(65), and one C(8) atom. In the third N site, N(3) is bonded in a 3-coordinate geometry to one Ni(1), one C(53), and one C(8) atom. In the fourth N site, N(4) is bonded to one Ni(1), one C(16), one C(54), and one C(55) atom to form corner-sharing NNiC3 tetrahedra. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one C(17), one C(20), and one C(34) atom. In the sixth N site, N(6) is bonded to one Ni(1), one C(24), one C(25), and one C(38) atom to form corner-sharing NNiC3 tetrahedra. In the seventh N site, N(7) is bonded in a distorted trigonal planar geometry to one Ni(1), one C(4), and one C(9) atom. In the eighth N site, N(8) is bonded in a distorted trigonal non-coplanar geometry to one Ni(1), one C(17), and one C(61) atom. In the ninth N site, N(9) is bonded in a trigonal planar geometry to one C(15), one C(22), and one C(30) atom. In the tenth N site, N(10) is bonded in a 3-coordinate geometry to one Ni(1), one C(22), and one C(27) atom. There are thirty-two inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(12) atom. In the third H site, H(5) is bonded in a single-bond geometry to one C(13) atom. In the fourth H site, H(7,8) is bonded in a single-bond geometry to one C(16) atom. In the fifth H site, H(9) is bonded in a single-bond geometry to one C(18) atom. In the sixth H site, H(11) is bonded in a single-bond geometry to one C(23) atom. In the seventh H site, H(12) is bonded in a single-bond geometry to one C(24) atom. In the eighth H site, H(13) is bonded in a single-bond geometry to one C(24) atom. In the ninth H site, H(14) is bonded in a single-bond geometry to one C(25) atom. In the tenth H site, H(15) is bonded in a single-bond geometry to one C(25) atom. In the eleventh H site, H(16) is bonded in a single-bond geometry to one C(28) atom. In the twelfth H site, H(18,19) is bonded in a single-bond geometry to one C(30) atom. In the thirteenth H site, H(21) is bonded in a single-bond geometry to one C(32) atom. In the fourteenth H site, H(23,24) is bonded in a single-bond geometry to one C(34) atom. In the fifteenth H site, H(27,28) is bonded in a single-bond geometry to one C(38) atom. In the sixteenth H site, H(29) is bonded in a single-bond geometry to one C(39) atom. In the seventeenth H site, H(30) is bonded in a single-bond geometry to one C(41) atom. In the eighteenth H site, H(31) is bonded in a single-bond geometry to one C(42) atom. In the nineteenth H site, H(32) is bonded in a single-bond geometry to one C(43) atom. In the twentieth H site, H(33) is bonded in a single-bond geometry to one C(44) atom. In the twenty-first H site, H(35) is bonded in a single-bond geometry to one C(46) atom. In the twenty-second H site, H(39) is bonded in a single-bond geometry to one C(51) atom. In the twenty-third H site, H(40) is bonded in a single-bond geometry to one C(52) atom. In the twenty-fourth H site, H(41,42) is bonded in a single-bond geometry to one C(54) atom. In the twenty-fifth H site, H(43,44) is bonded in a single-bond geometry to one C(55) atom. In the twenty-sixth H site, H(45) is bonded in a single-bond geometry to one C(56) atom. In the twenty-seventh H site, H(46) is bonded in a single-bond geometry to one C(59) atom. In the twenty-eighth H site, H(47) is bonded in a single-bond geometry to one C(60) atom. In the twenty-ninth H site, H(49) is bonded in a single-bond geometry to one C(65) atom. In the thirtieth H site, H(50) is bonded in a single-bond geometry to one C(65) atom. In the thirty-first H site, H(51) is bonded in a single-bond geometry to one C(66) atom. In the thirty-second H site, H(52) is bonded in a single-bond geometry to one C(66) atom. Linkers: 4 [O]C(=O)c1ccc(Cn2c(CN(CCN(Cc3nc4ccccc4n3Cc3ccc(C([O])=O)cc3)Cc3nc4ccccc4n3Cc3ccc(C([O])=O)cc3)Cc3nc4ccccc4n3Cc3ccc(C([O])=O)cc3)nc3ccccc32)cc1. Metal clusters: 4 [Ni] ,1 O=[C]O[Ni@]12O[C]O[Ni](O[C]O[Ni@@]3(O[C]O[Ni]4O[C]O[Ni@](O[C]=O)(O[C]O3)O4)O[C]O1)O2 ,1 O=[C]O[Ni@]12O[C]O[Ni](O[C]O[Ni@]3(O[C]O[Ni]4O[C]O[Ni@](O[C]=O)(O[C]O3)O4)O[C]O1)O2. The MOF has largest included sphere 5.94 A, density 1.16 g/cm3, surface area 4386.82 m2/g, accessible volume 0.30 cm3/g |
BUVYIB01_clean | FeH10(C9N5)2(CH)6 is Indium-derived structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of fifty-four 02329_fluka molecules and nine FeH10(C9N5)2 clusters. In each FeH10(C9N5)2 cluster, Fe(1) is bonded in an octahedral geometry to two equivalent N(1), two equivalent N(4), and two equivalent N(5) atoms. Both Fe(1)-N(1) bond lengths are 1.96 Å. Both Fe(1)-N(4) bond lengths are 2.01 Å. Both Fe(1)-N(5) bond lengths are 1.99 Å. There are nine inequivalent C sites. In the first C site, C(1) is bonded in a 2-coordinate geometry to one N(1) and one N(3) atom. The C(1)-N(1) bond length is 1.33 Å. The C(1)-N(3) bond length is 1.36 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(8), one N(2), and one N(3) atom. The C(2)-C(8) bond length is 1.47 Å. The C(2)-N(2) bond length is 1.35 Å. The C(2)-N(3) bond length is 1.34 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one N(4) atom. The C(3)-N(4) bond length is 1.37 Å. In the fourth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(4) atom. The C(7)-N(4) bond length is 1.36 Å. The C(7)-H(4) bond length is 0.93 Å. In the fifth C site, C(8) is bonded in a trigonal planar geometry to one C(12), one C(2), and one C(9) atom. The C(8)-C(12) bond length is 1.40 Å. The C(8)-C(9) bond length is 1.36 Å. In the sixth C site, C(9) is bonded in a distorted single-bond geometry to one C(8) and one H(5) atom. The C(9)-H(5) bond length is 0.93 Å. In the seventh C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(6,7) atom. The C(10)-N(5) bond length is 1.35 Å. The C(10)-H(6,7) bond length is 0.93 Å. In the eighth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(6,7) atom. The C(11)-N(5) bond length is 1.36 Å. The C(11)-H(6,7) bond length is 0.93 Å. In the ninth C site, C(12) is bonded in a distorted single-bond geometry to one C(8) and one H(8) atom. The C(12)-H(8) bond length is 0.93 Å. There are five inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one C(1), and one N(2) atom. The N(1)-N(2) bond length is 1.35 Å. In the second N site, N(2) is bonded in a water-like geometry to one C(2) and one N(1) atom. In the third N site, N(3) is bonded in a water-like geometry to one C(1) and one C(2) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Fe(1), one C(3), and one C(7) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Fe(1), one C(10), and one C(11) atom. There are four inequivalent H sites. In the first H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the second H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the third H site, H(6,7) is bonded in a single-bond geometry to one C(10) atom. In the fourth H site, H(8) is bonded in a single-bond geometry to one C(12) atom. Linkers: 1 c1ccc(C2=N[N]C(c3ccncc3)=N2)nc1 ,4 c1ccc(C2=NN=C(c3ccncc3)[N]2)nc1. Metal clusters: 3 [Fe]. The MOF has largest included sphere 10.82 A, density 0.68 g/cm3, surface area 4471.80 m2/g, accessible volume 1.11 cm3/g |
VIWMAR_clean | Nd2Cu2H5(C5O4)5 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 4-coordinate geometry to one O(12), one O(13), one O(20), and one O(3) atom. The Nd(1)-O(12) bond length is 2.41 Å. The Nd(1)-O(13) bond length is 2.51 Å. The Nd(1)-O(20) bond length is 2.58 Å. The Nd(1)-O(3) bond length is 2.45 Å. In the second Nd site, Nd(2) is bonded in a distorted pentagonal planar geometry to one O(11), one O(18), one O(4), one O(7), and one O(9) atom. The Nd(2)-O(11) bond length is 2.44 Å. The Nd(2)-O(18) bond length is 2.63 Å. The Nd(2)-O(4) bond length is 2.39 Å. The Nd(2)-O(7) bond length is 2.41 Å. The Nd(2)-O(9) bond length is 2.53 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted T-shaped geometry to one O(1), one O(15), and one O(6) atom. The Cu(1)-O(1) bond length is 1.98 Å. The Cu(1)-O(15) bond length is 1.95 Å. The Cu(1)-O(6) bond length is 1.94 Å. In the second Cu site, Cu(2) is bonded in a distorted see-saw-like geometry to one O(10), one O(14), one O(2), and one O(5) atom. The Cu(2)-O(10) bond length is 1.95 Å. The Cu(2)-O(14) bond length is 1.97 Å. The Cu(2)-O(2) bond length is 2.24 Å. The Cu(2)-O(5) bond length is 1.94 Å. There are twenty-five inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(15), one O(10), and one O(3) atom. The C(1)-C(15) bond length is 1.48 Å. The C(1)-O(10) bond length is 1.27 Å. The C(1)-O(3) bond length is 1.25 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(13), and one O(20) atom. The C(2)-C(3) bond length is 1.49 Å. The C(2)-O(13) bond length is 1.28 Å. The C(2)-O(20) bond length is 1.24 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(24), and one C(6) atom. The C(3)-C(24) bond length is 1.40 Å. The C(3)-C(6) bond length is 1.40 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(9) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-C(7) bond length is 1.50 Å. The C(4)-C(9) bond length is 1.38 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(21), one C(4), and one H(1) atom. The C(5)-C(21) bond length is 1.38 Å. The C(5)-H(1) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(18), one C(20), and one C(3) atom. The C(6)-C(18) bond length is 1.53 Å. The C(6)-C(20) bond length is 1.37 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(12), and one O(5) atom. The C(7)-O(12) bond length is 1.25 Å. The C(7)-O(5) bond length is 1.27 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(16), one O(19), and one O(2) atom. The C(8)-C(16) bond length is 1.50 Å. The C(8)-O(19) bond length is 1.27 Å. The C(8)-O(2) bond length is 1.26 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(12), one C(22), and one C(4) atom. The C(9)-C(12) bond length is 1.52 Å. The C(9)-C(22) bond length is 1.40 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(25), one O(17), and one O(4) atom. The C(10)-C(25) bond length is 1.51 Å. The C(10)-O(17) bond length is 1.27 Å. The C(10)-O(4) bond length is 1.25 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(14), and one O(8) atom. The C(11)-C(13) bond length is 1.49 Å. The C(11)-O(14) bond length is 1.29 Å. The C(11)-O(8) bond length is 1.22 Å. In the twelfth C site, C(12) is bonded in a bent 120 degrees geometry to one C(9), one O(18), and one O(9) atom. The C(12)-O(18) bond length is 1.24 Å. The C(12)-O(9) bond length is 1.26 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(11), one C(20), and one C(23) atom. The C(13)-C(20) bond length is 1.39 Å. The C(13)-C(23) bond length is 1.40 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(21), one O(1), and one O(16) atom. The C(14)-C(21) bond length is 1.48 Å. The C(14)-O(1) bond length is 1.25 Å. The C(14)-O(16) bond length is 1.25 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(1), one C(21), and one C(22) atom. The C(15)-C(21) bond length is 1.44 Å. The C(15)-C(22) bond length is 1.38 Å. In the sixteenth C site, C(16) is bonded in a trigonal planar geometry to one C(19), one C(25), and one C(8) atom. The C(16)-C(19) bond length is 1.37 Å. The C(16)-C(25) bond length is 1.39 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(23), one O(15), and one O(7) atom. The C(17)-C(23) bond length is 1.48 Å. The C(17)-O(15) bond length is 1.26 Å. The C(17)-O(7) bond length is 1.25 Å. In the eighteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(11), and one O(6) atom. The C(18)-O(11) bond length is 1.25 Å. The C(18)-O(6) bond length is 1.25 Å. In the nineteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(16), one C(25), and one H(5) atom. The C(19)-C(25) bond length is 1.40 Å. The C(19)-H(5) bond length is 0.93 Å. In the twentieth C site, C(20) is bonded in a single-bond geometry to one C(13), one C(6), and one H(4) atom. The C(20)-H(4) bond length is 0.93 Å. In the twenty-first C site, C(21) is bonded in a trigonal planar geometry to one C(14), one C(15), and one C(5) atom. In the twenty-second C site, C(22) is bonded in a distorted single-bond geometry to one C(15), one C(9), and one H(3) atom. The C(22)-H(3) bond length is 0.93 Å. In the twenty-third C site, C(23) is bonded in a trigonal planar geometry to one C(13), one C(17), and one C(24) atom. The C(23)-C(24) bond length is 1.39 Å. In the twenty-fourth C site, C(24) is bonded in a distorted single-bond geometry to one C(23), one C(3), and one H(2) atom. The C(24)-H(2) bond length is 0.93 Å. In the twenty-fifth C site, C(25) is bonded in a trigonal planar geometry to one C(10), one C(16), and one C(19) atom. There are five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(24) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(22) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(20) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(19) atom. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(14) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cu(2) and one C(8) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Nd(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Nd(2) and one C(10) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(7) atom. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one Cu(1) and one C(18) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Nd(2) and one C(17) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one C(11) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one Nd(2) and one C(12) atom. In the tenth O site, O(10) is bonded in a water-like geometry to one Cu(2) and one C(1) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Nd(2) and one C(18) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Nd(1) and one C(7) atom. In the thirteenth O site, O(13) is bonded in a single-bond geometry to one Nd(1) and one C(2) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(11) atom. In the fifteenth O site, O(15) is bonded in a distorted single-bond geometry to one Cu(1) and one C(17) atom. In the sixteenth O site, O(16) is bonded in a single-bond geometry to one C(14) atom. In the seventeenth O site, O(17) is bonded in a single-bond geometry to one C(10) atom. In the eighteenth O site, O(18) is bonded in a single-bond geometry to one Nd(2) and one C(12) atom. In the nineteenth O site, O(19) is bonded in a single-bond geometry to one C(8) atom. In the twentieth O site, O(20) is bonded in a single-bond geometry to one Nd(1) and one C(2) atom. Linkers: 10 [O]C(=O)c1cc(C([O])=O)c(C([O])=O)cc1C([O])=O. Metal clusters: 4 O=[C]O[Cu]1(O[C]=O)O[C]O[Nd]2(O[C]O1)O[C]O2 ,4 O=[C]O[Cu]1O[C]O[Nd]2(O[C]=O)(O[C]O1)O[C]O2. The MOF has largest included sphere 5.56 A, density 1.59 g/cm3, surface area 2947.99 m2/g, accessible volume 0.34 cm3/g |
RAXBOJ_clean | Sr2Mo6MnP4(HO7)4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 7-coordinate geometry to one H(4), one O(10), one O(14), one O(16), one O(21), one O(22), and one O(25) atom. The Sr(1)-H(4) bond length is 2.51 Å. The Sr(1)-O(10) bond length is 2.81 Å. The Sr(1)-O(14) bond length is 2.64 Å. The Sr(1)-O(16) bond length is 2.55 Å. The Sr(1)-O(21) bond length is 2.76 Å. The Sr(1)-O(22) bond length is 2.64 Å. The Sr(1)-O(25) bond length is 2.78 Å. In the second Sr site, Sr(2) is bonded in a 7-coordinate geometry to one O(12), one O(16), one O(21), one O(26), one O(28), one O(7), and one O(8) atom. The Sr(2)-O(12) bond length is 2.56 Å. The Sr(2)-O(16) bond length is 2.64 Å. The Sr(2)-O(21) bond length is 2.68 Å. The Sr(2)-O(26) bond length is 2.68 Å. The Sr(2)-O(28) bond length is 2.67 Å. The Sr(2)-O(7) bond length is 2.63 Å. The Sr(2)-O(8) bond length is 2.61 Å. There are six inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(11), one O(15), one O(2), and one O(9) atom to form distorted MoO5 square pyramids that share a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, and an edgeedge with one Mo(2)O5 square pyramid. The corner-sharing octahedral tilt angles are 46°. The Mo(1)-O(1) bond length is 1.98 Å. The Mo(1)-O(11) bond length is 2.03 Å. The Mo(1)-O(15) bond length is 1.94 Å. The Mo(1)-O(2) bond length is 2.10 Å. The Mo(1)-O(9) bond length is 2.27 Å. In the second Mo site, Mo(2) is bonded to one O(10), one O(14), one O(2), one O(5), and one O(9) atom to form distorted MoO5 square pyramids that share a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, an edgeedge with one Mo(1)O5 square pyramid, and an edgeedge with one Mo(4)O5 square pyramid. The corner-sharing octahedral tilt angles are 45°. The Mo(2)-O(10) bond length is 2.05 Å. The Mo(2)-O(14) bond length is 1.95 Å. The Mo(2)-O(2) bond length is 2.10 Å. The Mo(2)-O(5) bond length is 1.97 Å. The Mo(2)-O(9) bond length is 2.29 Å. In the third Mo site, Mo(3) is bonded to one O(17), one O(3), one O(4), one O(6), and one O(7) atom to form distorted MoO5 square pyramids that share a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, an edgeedge with one Mo(4)O5 square pyramid, and an edgeedge with one Mo(5)O5 square pyramid. The corner-sharing octahedral tilt angles are 48°. The Mo(3)-O(17) bond length is 2.07 Å. The Mo(3)-O(3) bond length is 2.26 Å. The Mo(3)-O(4) bond length is 2.09 Å. The Mo(3)-O(6) bond length is 1.98 Å. The Mo(3)-O(7) bond length is 1.95 Å. In the fourth Mo site, Mo(4) is bonded to one O(14), one O(18), one O(3), one O(4), and one O(5) atom to form distorted MoO5 square pyramids that share a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, an edgeedge with one Mo(2)O5 square pyramid, and an edgeedge with one Mo(3)O5 square pyramid. The corner-sharing octahedral tilt angles are 46°. The Mo(4)-O(14) bond length is 1.94 Å. The Mo(4)-O(18) bond length is 2.06 Å. The Mo(4)-O(3) bond length is 2.26 Å. The Mo(4)-O(4) bond length is 2.11 Å. The Mo(4)-O(5) bond length is 1.98 Å. In the fifth Mo site, Mo(5) is bonded to one O(13), one O(19), one O(23), one O(6), and one O(7) atom to form distorted MoO5 square pyramids that share a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and an edgeedge with one Mo(3)O5 square pyramid. The corner-sharing octahedral tilt angles are 47°. The Mo(5)-O(13) bond length is 2.27 Å. The Mo(5)-O(19) bond length is 2.06 Å. The Mo(5)-O(23) bond length is 2.10 Å. The Mo(5)-O(6) bond length is 1.97 Å. The Mo(5)-O(7) bond length is 1.95 Å. In the sixth Mo site, Mo(6) is bonded in a 5-coordinate geometry to one O(1), one O(13), one O(15), one O(20), and one O(23) atom. The Mo(6)-O(1) bond length is 1.98 Å. The Mo(6)-O(13) bond length is 2.28 Å. The Mo(6)-O(15) bond length is 1.93 Å. The Mo(6)-O(20) bond length is 2.06 Å. The Mo(6)-O(23) bond length is 2.13 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(21), two equivalent O(27), and two equivalent O(8) atoms to form MnO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. Both Mn(1)-O(21) bond lengths are 2.19 Å. Both Mn(1)-O(27) bond lengths are 2.23 Å. Both Mn(1)-O(8) bond lengths are 2.14 Å. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Mo(1)O5 square pyramids, corners with two equivalent Mo(2)O5 square pyramids, corners with two equivalent Mo(3)O5 square pyramids, corners with two equivalent Mo(4)O5 square pyramids, and corners with two equivalent Mo(5)O5 square pyramids. Both Mn(2)-O(1) bond lengths are 2.20 Å. Both Mn(2)-O(5) bond lengths are 2.18 Å. Both Mn(2)-O(6) bond lengths are 2.25 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(11), one O(12), and one O(21) atom to form PO4 tetrahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mo(1)O5 square pyramid, and a cornercorner with one Mo(2)O5 square pyramid. The corner-sharing octahedral tilt angles are 31°. The P(1)-O(10) bond length is 1.56 Å. The P(1)-O(11) bond length is 1.54 Å. The P(1)-O(12) bond length is 1.52 Å. The P(1)-O(21) bond length is 1.54 Å. In the second P site, P(2) is bonded to one O(13), one O(3), one O(8), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one Mo(1)O5 square pyramid, a cornercorner with one Mo(2)O5 square pyramid, a cornercorner with one Mo(3)O5 square pyramid, a cornercorner with one Mo(4)O5 square pyramid, and a cornercorner with one Mo(5)O5 square pyramid. The corner-sharing octahedral tilt angles are 44°. The P(2)-O(13) bond length is 1.55 Å. The P(2)-O(3) bond length is 1.55 Å. The P(2)-O(8) bond length is 1.51 Å. The P(2)-O(9) bond length is 1.54 Å. In the third P site, P(3) is bonded to one O(16), one O(19), one O(20), and one O(24) atom to form PO4 tetrahedra that share a cornercorner with one Mo(5)O5 square pyramid. The P(3)-O(16) bond length is 1.50 Å. The P(3)-O(19) bond length is 1.53 Å. The P(3)-O(20) bond length is 1.54 Å. The P(3)-O(24) bond length is 1.57 Å. In the fourth P site, P(4) is bonded to one O(17), one O(18), one O(22), and one O(25) atom to form PO4 tetrahedra that share a cornercorner with one Mo(3)O5 square pyramid and a cornercorner with one Mo(4)O5 square pyramid. The P(4)-O(17) bond length is 1.53 Å. The P(4)-O(18) bond length is 1.54 Å. The P(4)-O(22) bond length is 1.57 Å. The P(4)-O(25) bond length is 1.50 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(22) atom. The H(1)-O(22) bond length is 0.82 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(24) atom. The H(2)-O(24) bond length is 0.82 Å. In the third H site, H(3) is bonded in a single-bond geometry to one O(27) atom. The H(3)-O(27) bond length is 0.85 Å. In the fourth H site, H(4) is bonded in a single-bond geometry to one Sr(1) and one O(27) atom. The H(4)-O(27) bond length is 0.85 Å. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mo(1), one Mo(6), and one Mn(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Mo(1) and one Mo(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Mo(3), one Mo(4), and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Mo(3) and one Mo(4) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mo(2), one Mo(4), and one Mn(2) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Mo(3), one Mo(5), and one Mn(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Sr(2), one Mo(3), and one Mo(5) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Sr(2), one Mn(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Mo(1), one Mo(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Sr(1), one Mo(2), and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Mo(1) and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted water-like geometry to one Sr(2) and one P(1) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Mo(5), one Mo(6), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted T-shaped geometry to one Sr(1), one Mo(2), and one Mo(4) atom. In the fifteenth O site, O(15) is bonded in an L-shaped geometry to one Mo(1) and one Mo(6) atom. In the sixteenth O site, O(16) is bonded in a distorted single-bond geometry to one Sr(1), one Sr(2), and one P(3) atom. In the seventeenth O site, O(17) is bonded in a distorted single-bond geometry to one Mo(3) and one P(4) atom. In the eighteenth O site, O(18) is bonded in a distorted single-bond geometry to one Mo(4) and one P(4) atom. In the nineteenth O site, O(19) is bonded in a 2-coordinate geometry to one Mo(5) and one P(3) atom. In the twentieth O site, O(20) is bonded in a distorted single-bond geometry to one Mo(6) and one P(3) atom. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to one Sr(1), one Sr(2), one Mn(1), and one P(1) atom. In the twenty-second O site, O(22) is bonded in a distorted water-like geometry to one Sr(1), one P(4), and one H(1) atom. In the twenty-third O site, O(23) is bonded in a bent 120 degrees geometry to one Mo(5) and one Mo(6) atom. In the twenty-fourth O site, O(24) is bonded in a water-like geometry to one P(3) and one H(2) atom. In the twenty-fifth O site, O(25) is bonded in a distorted single-bond geometry to one Sr(1) and one P(4) atom. In the twenty-sixth O site, O(26) is bonded in a distorted L-shaped geometry to one Sr(2) and one O(28) atom. The O(26)-O(28) bond length is 0.74 Å. In the twenty-seventh O site, O(27) is bonded in a distorted water-like geometry to one Mn(1), one H(3), and one H(4) atom. In the twenty-eighth O site, O(28) is bonded in an L-shaped geometry to one Sr(2) and one O(26) atom. Linkers: 8 [O]P([O])(=O)O ,4 O ,8 [O]P([O])([O])=O. Metal clusters: 8 [Sr] ,4 [Mn] ,24 [Mo]. The MOF has largest included sphere 5.30 A, density 2.44 g/cm3, surface area 1673.64 m2/g, accessible volume 0.16 cm3/g |
MAGVOG20_clean | AgH8(CN)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four AgH8(CN)2 clusters. Ag(1) is bonded in a linear geometry to two equivalent N(1) atoms. Both Ag(1)-N(1) bond lengths are 2.11 Å. C(1) is bonded in a 3-coordinate geometry to one N(1), one H(1), and one H(2) atom. The C(1)-N(1) bond length is 1.46 Å. The C(1)-H(1) bond length is 0.97 Å. The C(1)-H(2) bond length is 0.97 Å. N(1) is bonded in a 2-coordinate geometry to one Ag(1); one C(1); and two equivalent H(3,4) atoms. Both N(1)-H(3,4) bond lengths are 0.90 Å. There are three inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the third H site, H(3,4) is bonded in a single-bond geometry to one N(1) atom. Linkers: 4 NCCN. Metal clusters: 4 [Ag]. The MOF has largest included sphere 3.82 A, density 1.78 g/cm3, surface area 3378.22 m2/g, accessible volume 0.28 cm3/g |
NUBBAP_clean | Zn11H18(C3O2)18 crystallizes in the cubic Pm-3m space group. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted square co-planar geometry to four equivalent O(3) atoms. All Zn(1)-O(3) bond lengths are 2.02 Å. In the second Zn site, Zn(2) is bonded in a trigonal non-coplanar geometry to three equivalent O(1) atoms. All Zn(2)-O(1) bond lengths are 1.89 Å. In the third Zn site, Zn(3) is bonded in a trigonal non-coplanar geometry to three equivalent O(2) atoms. All Zn(3)-O(2) bond lengths are 1.94 Å. There are six inequivalent C sites. In the first C site, C(4) is bonded in a distorted single-bond geometry to two equivalent C(1) and one H(2) atom. Both C(4)-C(1) bond lengths are 1.36 Å. The C(4)-H(2) bond length is 0.93 Å. In the second C site, C(5) is bonded in a trigonal planar geometry to one C(6) and two equivalent C(3) atoms. The C(5)-C(6) bond length is 1.52 Å. Both C(5)-C(3) bond lengths are 1.39 Å. In the third C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(5) and two equivalent O(3) atoms. Both C(6)-O(3) bond lengths are 1.26 Å. In the fourth C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(4) atom. The C(1)-C(2) bond length is 1.49 Å. The C(1)-C(3) bond length is 1.37 Å. In the fifth C site, C(2) is bonded in a bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(2)-O(1) bond length is 1.25 Å. The C(2)-O(2) bond length is 1.24 Å. In the sixth C site, C(3) is bonded in a distorted single-bond geometry to one C(1), one C(5), and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. There are two inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(1) is bonded in a single-bond geometry to one C(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zn(2) and one C(2) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Zn(3) and one C(2) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one C(6) atom. Linkers: 12 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 3 [C]1O[Zn]23O[C]O[Zn](O1)(O[C]O2)O[C]O3 ,8 [C]1O[Zn]2O[C]O[Zn](O1)O[C]O2. RCSR code: tfe. The MOF has largest included sphere 14.05 A, density 0.76 g/cm3, surface area 3362.34 m2/g, accessible volume 0.93 cm3/g |
QOFPAE_clean | U5(PO4)4 crystallizes in the monoclinic P2_1/c space group. There are five inequivalent U sites. In the first U site, U(1) is bonded in a distorted pentagonal planar geometry to one O(1), one O(10), one O(5), one O(7), and one O(8) atom. The U(1)-O(1) bond length is 2.28 Å. The U(1)-O(10) bond length is 2.41 Å. The U(1)-O(5) bond length is 2.41 Å. The U(1)-O(7) bond length is 2.49 Å. The U(1)-O(8) bond length is 2.51 Å. In the second U site, U(2) is bonded in a distorted pentagonal planar geometry to one O(10), one O(5), one O(7), one O(8), and one O(9) atom. The U(2)-O(10) bond length is 2.52 Å. The U(2)-O(5) bond length is 2.50 Å. The U(2)-O(7) bond length is 2.35 Å. The U(2)-O(8) bond length is 2.37 Å. The U(2)-O(9) bond length is 2.33 Å. In the third U site, U(3) is bonded in a distorted pentagonal planar geometry to one O(2), one O(3), one O(6), and two equivalent O(13) atoms. The U(3)-O(2) bond length is 2.31 Å. The U(3)-O(3) bond length is 2.35 Å. The U(3)-O(6) bond length is 2.51 Å. There is one shorter (2.36 Å) and one longer (2.52 Å) U(3)-O(13) bond length. In the fourth U site, U(4) is bonded in a distorted pentagonal planar geometry to one O(3), one O(4), one O(6), and two equivalent O(11) atoms. The U(4)-O(3) bond length is 2.48 Å. The U(4)-O(4) bond length is 2.28 Å. The U(4)-O(6) bond length is 2.37 Å. There is one shorter (2.34 Å) and one longer (2.47 Å) U(4)-O(11) bond length. In the fifth U site, U(5) is bonded in a 3-coordinate geometry to one O(12), one O(14), and one O(16) atom. The U(5)-O(12) bond length is 2.38 Å. The U(5)-O(14) bond length is 2.36 Å. The U(5)-O(16) bond length is 2.31 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(11), one O(14), one O(2), and one O(3) atom. The P(1)-O(11) bond length is 1.56 Å. The P(1)-O(14) bond length is 1.48 Å. The P(1)-O(2) bond length is 1.51 Å. The P(1)-O(3) bond length is 1.55 Å. In the second P site, P(2) is bonded in a tetrahedral geometry to one O(10), one O(12), one O(5), and one O(9) atom. The P(2)-O(10) bond length is 1.57 Å. The P(2)-O(12) bond length is 1.49 Å. The P(2)-O(5) bond length is 1.54 Å. The P(2)-O(9) bond length is 1.51 Å. In the third P site, P(3) is bonded in a tetrahedral geometry to one O(13), one O(15), one O(4), and one O(6) atom. The P(3)-O(13) bond length is 1.53 Å. The P(3)-O(15) bond length is 1.55 Å. The P(3)-O(4) bond length is 1.51 Å. The P(3)-O(6) bond length is 1.53 Å. In the fourth P site, P(4) is bonded in a tetrahedral geometry to one O(1), one O(16), one O(7), and one O(8) atom. The P(4)-O(1) bond length is 1.50 Å. The P(4)-O(16) bond length is 1.49 Å. The P(4)-O(7) bond length is 1.56 Å. The P(4)-O(8) bond length is 1.57 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one U(1) and one P(4) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one U(3) and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one U(3), one U(4), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one U(4) and one P(3) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one U(1), one U(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one U(3), one U(4), and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one U(1), one U(2), and one P(4) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one U(1), one U(2), and one P(4) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one U(2) and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one U(1), one U(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to two equivalent U(4) and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one U(5) and one P(2) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to two equivalent U(3) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one U(5) and one P(1) atom. In the fifteenth O site, O(15) is bonded in a single-bond geometry to one P(3) atom. In the sixteenth O site, O(16) is bonded in a distorted single-bond geometry to one U(5) and one P(4) atom. Linkers: 16 [O]P([O])([O])=O. Metal clusters: 20 [U]. The MOF has largest included sphere 5.80 A, density 3.43 g/cm3, surface area 1182.50 m2/g, accessible volume 0.17 cm3/g |
VITZIJ_clean | DyH6(C2O)8 crystallizes in the triclinic P-1 space group. There are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(2), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. The Dy(1)-O(1) bond length is 2.40 Å. The Dy(1)-O(10) bond length is 2.31 Å. The Dy(1)-O(2) bond length is 2.67 Å. The Dy(1)-O(5) bond length is 2.38 Å. The Dy(1)-O(6) bond length is 2.43 Å. The Dy(1)-O(7) bond length is 2.44 Å. The Dy(1)-O(8) bond length is 2.47 Å. The Dy(1)-O(9) bond length is 2.36 Å. In the second Dy site, Dy(2) is bonded in a distorted hexagonal bipyramidal geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Both Dy(2)-O(1) bond lengths are 2.56 Å. Both Dy(2)-O(2) bond lengths are 2.32 Å. Both Dy(2)-O(3) bond lengths are 2.26 Å. Both Dy(2)-O(4) bond lengths are 2.40 Å. There are twenty-four inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(3), one O(1), and one O(4) atom. The C(1)-C(3) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(4) bond length is 1.25 Å. In the second C site, C(2) is bonded in a bent 120 degrees geometry to one C(4), one O(3), and one O(9) atom. The C(2)-C(4) bond length is 1.51 Å. The C(2)-O(3) bond length is 1.27 Å. The C(2)-O(9) bond length is 1.25 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(1), one C(5), and one C(6) atom. The C(3)-C(5) bond length is 1.41 Å. The C(3)-C(6) bond length is 1.39 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(2), one C(7), and one C(8) atom. The C(4)-C(7) bond length is 1.40 Å. The C(4)-C(8) bond length is 1.39 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(3), one C(9), and one H(1) atom. The C(5)-C(9) bond length is 1.39 Å. The C(5)-H(1) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(10), one C(3), and one H(2) atom. The C(6)-C(10) bond length is 1.39 Å. The C(6)-H(2) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(11), one C(4), and one H(3) atom. The C(7)-C(11) bond length is 1.38 Å. The C(7)-H(3) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(12), one C(4), and one H(4) atom. The C(8)-C(12) bond length is 1.36 Å. The C(8)-H(4) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(13), one C(5), and one C(9) atom. The C(9)-C(13) bond length is 1.39 Å. The C(9)-C(9) bond length is 1.49 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(13), one C(14), and one C(6) atom. The C(10)-C(13) bond length is 1.42 Å. The C(10)-C(14) bond length is 1.50 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(15), one C(16), and one C(7) atom. The C(11)-C(15) bond length is 1.49 Å. The C(11)-C(16) bond length is 1.38 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(16), one C(17), and one C(8) atom. The C(12)-C(16) bond length is 1.40 Å. The C(12)-C(17) bond length is 1.51 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(10), one C(9), and one H(5) atom. The C(13)-H(5) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(7), and one O(8) atom. The C(14)-O(7) bond length is 1.25 Å. The C(14)-O(8) bond length is 1.26 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(11), one C(18), and one C(19) atom. The C(15)-C(18) bond length is 1.41 Å. The C(15)-C(19) bond length is 1.39 Å. In the sixteenth C site, C(16) is bonded in a single-bond geometry to one C(11), one C(12), and one H(6) atom. The C(16)-H(6) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(12), one O(11), and one O(5) atom. The C(17)-O(11) bond length is 1.30 Å. The C(17)-O(5) bond length is 1.22 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(15), one C(20), and one H(7) atom. The C(18)-C(20) bond length is 1.39 Å. The C(18)-H(7) bond length is 0.93 Å. In the nineteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(15), one C(21), and one H(8) atom. The C(19)-C(21) bond length is 1.39 Å. The C(19)-H(8) bond length is 0.93 Å. In the twentieth C site, C(20) is bonded in a trigonal planar geometry to one C(18), one C(22), and one C(23) atom. The C(20)-C(22) bond length is 1.50 Å. The C(20)-C(23) bond length is 1.39 Å. In the twenty-first C site, C(21) is bonded in a trigonal planar geometry to one C(19), one C(23), and one C(24) atom. The C(21)-C(23) bond length is 1.40 Å. The C(21)-C(24) bond length is 1.49 Å. In the twenty-second C site, C(22) is bonded in a distorted bent 120 degrees geometry to one C(20), one O(2), and one O(6) atom. The C(22)-O(2) bond length is 1.27 Å. The C(22)-O(6) bond length is 1.24 Å. In the twenty-third C site, C(23) is bonded in a distorted single-bond geometry to one C(20), one C(21), and one H(9) atom. The C(23)-H(9) bond length is 0.93 Å. In the twenty-fourth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one C(21), one O(10), and one O(12) atom. The C(24)-O(10) bond length is 1.25 Å. The C(24)-O(12) bond length is 1.26 Å. There are nine inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(13) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(16) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(18) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(19) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(23) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Dy(1), one Dy(2), and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Dy(1), one Dy(2), and one C(22) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Dy(2) and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one Dy(2) and one C(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Dy(1) and one C(17) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one Dy(1) and one C(22) atom. In the seventh O site, O(7) is bonded in a distorted L-shaped geometry to one Dy(1) and one C(14) atom. In the eighth O site, O(8) is bonded in a distorted L-shaped geometry to one Dy(1) and one C(14) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Dy(1) and one C(2) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Dy(1) and one C(24) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one C(17) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one C(24) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)cc(-c2cc(C([O])=O)cc(C([O])=O)c2)c1. Metal clusters: 1 [O][C]O[Dy]12(O[C]=O)(O[C]=O)O[C]O[Dy]34(O[C]O1)(O[C]O2)O[C]O[Dy](O[C][O])(O[C]=O)(O[C]=O)(O[C]O3)O[C]O4. The MOF has largest included sphere 6.88 A, density 1.52 g/cm3, surface area 2904.95 m2/g, accessible volume 0.37 cm3/g |
NADZID_clean | YH3(C3O2)3 crystallizes in the monoclinic P2_1/c space group. Y(1) is bonded in an octahedral geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Y(1)-O(1) bond length is 2.23 Å. The Y(1)-O(2) bond length is 2.21 Å. The Y(1)-O(3) bond length is 2.22 Å. The Y(1)-O(4) bond length is 2.27 Å. The Y(1)-O(5) bond length is 2.27 Å. The Y(1)-O(6) bond length is 2.22 Å. There are nine inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(4) atom. The C(1)-C(2) bond length is 1.49 Å. The C(1)-O(1) bond length is 1.24 Å. The C(1)-O(4) bond length is 1.26 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(7) bond length is 1.37 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(8), and one C(9) atom. The C(4)-C(8) bond length is 1.38 Å. The C(4)-C(9) bond length is 1.52 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(3), and one O(5) atom. The C(5)-C(6) bond length is 1.52 Å. The C(5)-O(3) bond length is 1.24 Å. The C(5)-O(5) bond length is 1.24 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(8) atom. The C(6)-C(7) bond length is 1.40 Å. The C(6)-C(8) bond length is 1.39 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(2), one C(6), and one H(2) atom. The C(7)-H(2) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(4), one C(6), and one H(3) atom. The C(8)-H(3) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(2), and one O(6) atom. The C(9)-O(2) bond length is 1.28 Å. The C(9)-O(6) bond length is 1.26 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(8) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Y(1) and one C(1) atom. In the second O site, O(2) is bonded in a linear geometry to one Y(1) and one C(9) atom. In the third O site, O(3) is bonded in a linear geometry to one Y(1) and one C(5) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Y(1) and one C(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Y(1) and one C(5) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Y(1) and one C(9) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 4 [Y]. The MOF has largest included sphere 5.01 A, density 1.57 g/cm3, surface area 3200.67 m2/g, accessible volume 0.26 cm3/g |
REZXIE_clean | Fe3C12O13 crystallizes in the hexagonal P-62c space group. Fe(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. The Fe(1)-O(3) bond length is 1.85 Å. Both Fe(1)-O(1) bond lengths are 2.13 Å. Both Fe(1)-O(2) bond lengths are 2.21 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.51 Å. The C(1)-O(1) bond length is 1.22 Å. The C(1)-O(2) bond length is 1.27 Å. In the second C site, C(2) is bonded in a bent 120 degrees geometry to one C(1) and one C(2) atom. The C(2)-C(2) bond length is 1.49 Å. There are three inequivalent O sites. In the first O site, O(3) is bonded in a trigonal planar geometry to three equivalent Fe(1) atoms. In the second O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one C(1) atom. In the third O site, O(2) is bonded in a single-bond geometry to one Fe(1) and one C(1) atom. Linkers: 6 [O]C(=O)[C][C]C([O])=O. Metal clusters: 2 [C]1O[Fe]23O[C]O[Fe]45(O1)O[C]O[Fe](O[C]O2)(O[C]O3)(O[C]O4)O5. RCSR code: acs. The MOF has largest included sphere 8.62 A, density 0.82 g/cm3, surface area 3340.34 m2/g, accessible volume 0.83 cm3/g |
NINVAI_clean | FeH2(C3O2)2 crystallizes in the cubic Fm-3m space group. Fe(1) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. All Fe(1)-O(1) bond lengths are 2.05 Å. There are three inequivalent C sites. In the first C site, C(3) is bonded in a distorted single-bond geometry to two equivalent C(2) and one H(1) atom. Both C(3)-C(2) bond lengths are 1.39 Å. The C(3)-H(1) bond length is 1.19 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1) and two equivalent C(3) atoms. The C(2)-C(1) bond length is 1.50 Å. In the third C site, C(1) is bonded in a bent 120 degrees geometry to one C(2) and two equivalent O(1) atoms. Both C(1)-O(1) bond lengths are 1.24 Å. H(1) is bonded in a single-bond geometry to one C(3) atom. O(1) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one C(1) atom. Linkers: 8 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 6 [C]1O[Fe]234O[C]O[Fe]2(O1)(O[C]O3)O[C]O4. RCSR code: tbo. The MOF has largest included sphere 11.86 A, density 0.82 g/cm3, surface area 3549.66 m2/g, accessible volume 0.82 cm3/g |
FIFMIS01_clean | Co2C17N3H13O8(C4H3)2 crystallizes in the hexagonal P6_1 space group. The structure consists of twelve isobutylene molecules inside a Co2C17N3H13O8 framework. In the Co2C17N3H13O8 framework, there are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one N(2), one O(1), one O(4), one O(5), and one O(8) atom to form corner-sharing CoNO4 square pyramids. The corner-sharing octahedral tilt angles are 66°. The Co(1)-N(2) bond length is 2.10 Å. The Co(1)-O(1) bond length is 2.12 Å. The Co(1)-O(4) bond length is 2.13 Å. The Co(1)-O(5) bond length is 2.01 Å. The Co(1)-O(8) bond length is 2.08 Å. In the second Co site, Co(2) is bonded to one N(1), one N(3), one O(1), one O(3), one O(6), and one O(7) atom to form corner-sharing CoN2O4 octahedra. The Co(2)-N(1) bond length is 2.21 Å. The Co(2)-N(3) bond length is 2.14 Å. The Co(2)-O(1) bond length is 2.09 Å. The Co(2)-O(3) bond length is 2.18 Å. The Co(2)-O(6) bond length is 2.11 Å. The Co(2)-O(7) bond length is 2.08 Å. There are seventeen inequivalent C sites. In the first C site, C(3) is bonded in a trigonal planar geometry to one C(13), one C(2), and one C(4) atom. The C(3)-C(13) bond length is 1.51 Å. The C(3)-C(2) bond length is 1.39 Å. The C(3)-C(4) bond length is 1.40 Å. In the second C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one H(2) atom. The C(4)-C(5) bond length is 1.37 Å. The C(4)-H(2) bond length is 0.93 Å. In the third C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(7) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-C(7) bond length is 1.52 Å. In the fourth C site, C(6) is bonded in a distorted single-bond geometry to one C(1), one C(5), and one H(3) atom. The C(6)-C(1) bond length is 1.39 Å. The C(6)-H(3) bond length is 0.93 Å. In the fifth C site, C(7) is bonded in a 3-coordinate geometry to one C(5), one N(1), one H(4), and one H(5) atom. The C(7)-N(1) bond length is 1.49 Å. The C(7)-H(4) bond length is 0.97 Å. The C(7)-H(5) bond length is 0.97 Å. In the sixth C site, C(8) is bonded in a 3-coordinate geometry to one N(1) and two equivalent H(6,7) atoms. The C(8)-N(1) bond length is 1.48 Å. Both C(8)-H(6,7) bond lengths are 0.97 Å. In the seventh C site, C(9) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(9)-O(1) bond length is 1.30 Å. The C(9)-O(2) bond length is 1.22 Å. In the eighth C site, C(10) is bonded in a 3-coordinate geometry to one N(1), one H(8), and one H(9) atom. The C(10)-N(1) bond length is 1.49 Å. The C(10)-H(8) bond length is 0.97 Å. The C(10)-H(9) bond length is 0.97 Å. In the ninth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(11)-O(3) bond length is 1.25 Å. The C(11)-O(4) bond length is 1.24 Å. In the tenth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(5), and one O(6) atom. The C(12)-C(1) bond length is 1.51 Å. The C(12)-O(5) bond length is 1.25 Å. The C(12)-O(6) bond length is 1.26 Å. In the eleventh C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(7), and one O(8) atom. The C(13)-O(7) bond length is 1.25 Å. The C(13)-O(8) bond length is 1.24 Å. In the twelfth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(13) atom. The C(18)-N(2) bond length is 1.36 Å. The C(18)-H(13) bond length is 0.93 Å. In the thirteenth C site, C(23) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(17) atom. The C(23)-N(3) bond length is 1.33 Å. The C(23)-H(17) bond length is 0.93 Å. In the fourteenth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(18) atom. The C(24)-N(3) bond length is 1.34 Å. The C(24)-H(18) bond length is 0.93 Å. In the fifteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(10) atom. The C(14)-N(2) bond length is 1.34 Å. The C(14)-H(10) bond length is 0.93 Å. In the sixteenth C site, C(1) is bonded in a trigonal planar geometry to one C(12), one C(2), and one C(6) atom. The C(1)-C(2) bond length is 1.38 Å. In the seventeenth C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(1) atom. The C(2)-H(1) bond length is 0.93 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a tetrahedral geometry to one Co(2), one C(10), one C(7), and one C(8) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Co(1), one C(14), and one C(18) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Co(2), one C(23), and one C(24) atom. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(7) atom. In the sixth H site, H(6,7) is bonded in a single-bond geometry to one C(8) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(10) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(10) atom. In the ninth H site, H(10) is bonded in a single-bond geometry to one C(14) atom. In the tenth H site, H(13) is bonded in a single-bond geometry to one C(18) atom. In the eleventh H site, H(17) is bonded in a single-bond geometry to one C(23) atom. In the twelfth H site, H(18) is bonded in a single-bond geometry to one C(24) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one C(9) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(9) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one C(11) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(11) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Co(1) and one C(12) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Co(2) and one C(12) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Co(2) and one C(13) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Co(1) and one C(13) atom. Linkers: 6 C(=C/c1ccncc1)\c1ccncc1 ,6 [O]C(=O)CN(CC([O])=O)Cc1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 12 [Co]. The MOF has largest included sphere 4.81 A, density 1.29 g/cm3, surface area 3950.03 m2/g, accessible volume 0.24 cm3/g |
TUMRAW_clean | CuC15N5H9O4 crystallizes in the monoclinic P2_1/c space group. Cu(1) is bonded in a distorted trigonal bipyramidal geometry to one N(2), one N(3), one N(4), one O(2), and one O(3) atom. The Cu(1)-N(2) bond length is 1.99 Å. The Cu(1)-N(3) bond length is 2.21 Å. The Cu(1)-N(4) bond length is 2.04 Å. The Cu(1)-O(2) bond length is 1.95 Å. The Cu(1)-O(3) bond length is 2.07 Å. There are fifteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(1), and one O(2) atom. The C(1)-C(4) bond length is 1.51 Å. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.26 Å. In the second C site, C(2) is bonded in a bent 120 degrees geometry to one C(5), one O(3), and one O(4) atom. The C(2)-C(5) bond length is 1.51 Å. The C(2)-O(3) bond length is 1.28 Å. The C(2)-O(4) bond length is 1.26 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(4), one C(5), and one H(1) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-C(5) bond length is 1.40 Å. The C(3)-H(1) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(6) atom. The C(4)-C(6) bond length is 1.40 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(7) atom. The C(5)-C(7) bond length is 1.40 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(4), one C(8), and one H(2) atom. The C(6)-C(8) bond length is 1.40 Å. The C(6)-H(2) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(5), one C(8), and one H(3) atom. The C(7)-C(8) bond length is 1.39 Å. The C(7)-H(3) bond length is 0.95 Å. In the eighth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(6), one C(7), and one N(1) atom. The C(8)-N(1) bond length is 1.45 Å. In the ninth C site, C(9) is bonded in a trigonal non-coplanar geometry to one C(10) and three equivalent H(4,5,6) atoms. The C(9)-C(10) bond length is 1.49 Å. All C(9)-H(4,5,6) bond lengths are 0.98 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(9), one N(1), and one N(2) atom. The C(10)-N(1) bond length is 1.37 Å. The C(10)-N(2) bond length is 1.34 Å. In the eleventh C site, C(11) is bonded in a distorted water-like geometry to one C(12), one N(1), and one N(3) atom. The C(11)-C(12) bond length is 1.46 Å. The C(11)-N(1) bond length is 1.38 Å. The C(11)-N(3) bond length is 1.32 Å. In the twelfth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(11), one C(13), and one N(4) atom. The C(12)-C(13) bond length is 1.40 Å. The C(12)-N(4) bond length is 1.37 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(12), one N(5), and one H(7) atom. The C(13)-N(5) bond length is 1.35 Å. The C(13)-H(7) bond length is 0.95 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(8) atom. The C(14)-N(5) bond length is 1.33 Å. The C(14)-H(8) bond length is 0.95 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(9) atom. The C(15)-N(4) bond length is 1.34 Å. The C(15)-H(9) bond length is 0.95 Å. There are five inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(8) atom. In the second N site, N(2) is bonded in a 3-coordinate geometry to one Cu(1), one C(10), and one N(3) atom. The N(2)-N(3) bond length is 1.39 Å. In the third N site, N(3) is bonded in a 3-coordinate geometry to one Cu(1), one C(11), and one N(2) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Cu(1), one C(12), and one C(15) atom. In the fifth N site, N(5) is bonded in a bent 120 degrees geometry to one C(13) and one C(14) atom. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(4,5,6) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(13) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(14) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(15) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the third O site, O(3) is bonded in a water-like geometry to one Cu(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(2) atom. Linkers: 4 Cc1nnc(-c2cnccn2)n1-c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 2 O=[C]O[Cu]1(O[C]=O)N=N[Cu](O[C]=O)(O[C]=O)N=N1. The MOF has largest included sphere 4.34 A, density 1.29 g/cm3, surface area 4034.56 m2/g, accessible volume 0.34 cm3/g |
PIJJEZ_clean | Cd3H24(C7O2)8 crystallizes in the trigonal R-3c space group. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), one O(7), and one O(8) atom. The Cd(1)-O(1) bond length is 2.33 Å. The Cd(1)-O(2) bond length is 2.33 Å. The Cd(1)-O(3) bond length is 2.18 Å. The Cd(1)-O(5) bond length is 2.39 Å. The Cd(1)-O(6) bond length is 2.68 Å. The Cd(1)-O(7) bond length is 2.26 Å. The Cd(1)-O(8) bond length is 2.38 Å. In the second Cd site, Cd(2) is bonded in an octahedral geometry to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. Both Cd(2)-O(4) bond lengths are 2.20 Å. Both Cd(2)-O(5) bond lengths are 2.31 Å. Both Cd(2)-O(6) bond lengths are 2.30 Å. There are twenty-eight inequivalent C sites. In the first C site, C(27) is bonded in a distorted single-bond geometry to one C(25) and one H(11) atom. The C(27)-C(25) bond length is 1.40 Å. The C(27)-H(11) bond length is 0.93 Å. In the second C site, C(28) is bonded in a distorted single-bond geometry to one C(23) and one H(12) atom. The C(28)-C(23) bond length is 1.37 Å. The C(28)-H(12) bond length is 0.93 Å. In the third C site, C(1) is bonded in a bent 120 degrees geometry to one C(6), one O(1), and one O(2) atom. The C(1)-C(6) bond length is 1.52 Å. The C(1)-O(1) bond length is 1.24 Å. The C(1)-O(2) bond length is 1.24 Å. In the fourth C site, C(2) is bonded in a trigonal planar geometry to one C(11), one C(3), and one C(7) atom. The C(2)-C(11) bond length is 1.42 Å. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(7) bond length is 1.45 Å. In the fifth C site, C(3) is bonded in a distorted trigonal planar geometry to one C(2), one C(6), and one H(1) atom. The C(3)-C(6) bond length is 1.40 Å. The C(3)-H(1) bond length is 0.93 Å. In the sixth C site, C(4) is bonded in a distorted single-bond geometry to one C(6) and one H(2) atom. The C(4)-C(6) bond length is 1.37 Å. The C(4)-H(2) bond length is 0.93 Å. In the seventh C site, C(5) is bonded in a single-bond geometry to one C(11) and one H(3) atom. The C(5)-C(11) bond length is 1.40 Å. The C(5)-H(3) bond length is 0.93 Å. In the eighth C site, C(6) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. In the ninth C site, C(7) is bonded in a trigonal planar geometry to one C(19), one C(2), and one C(8) atom. The C(7)-C(19) bond length is 1.41 Å. The C(7)-C(8) bond length is 1.39 Å. In the tenth C site, C(8) is bonded in a trigonal planar geometry to one C(12), one C(13), and one C(7) atom. The C(8)-C(12) bond length is 1.47 Å. The C(8)-C(13) bond length is 1.41 Å. In the eleventh C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(12) atom. The C(9)-C(10) bond length is 1.40 Å. The C(9)-C(11) bond length is 1.44 Å. The C(9)-C(12) bond length is 1.44 Å. In the twelfth C site, C(10) is bonded in a single-bond geometry to one C(14), one C(9), and one H(4) atom. The C(10)-C(14) bond length is 1.41 Å. The C(10)-H(4) bond length is 0.93 Å. In the thirteenth C site, C(11) is bonded in a trigonal planar geometry to one C(2), one C(5), and one C(9) atom. In the fourteenth C site, C(12) is bonded in a trigonal planar geometry to one C(15), one C(8), and one C(9) atom. The C(12)-C(15) bond length is 1.41 Å. In the fifteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(17), one C(8), and one H(5) atom. The C(13)-C(17) bond length is 1.40 Å. The C(13)-H(5) bond length is 0.93 Å. In the sixteenth C site, C(14) is bonded in a trigonal planar geometry to one C(10), one C(16), and one C(22) atom. The C(14)-C(16) bond length is 1.37 Å. The C(14)-C(22) bond length is 1.50 Å. In the seventeenth C site, C(15) is bonded in a distorted trigonal planar geometry to one C(12), one C(16), and one H(6) atom. The C(15)-C(16) bond length is 1.36 Å. The C(15)-H(6) bond length is 0.93 Å. In the eighteenth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(14), one C(15), and one H(7) atom. The C(16)-H(7) bond length is 0.93 Å. In the nineteenth C site, C(17) is bonded in a trigonal planar geometry to one C(13), one C(18), and one C(21) atom. The C(17)-C(18) bond length is 1.38 Å. The C(17)-C(21) bond length is 1.49 Å. In the twentieth C site, C(18) is bonded in a distorted single-bond geometry to one C(17), one C(19), and one H(8) atom. The C(18)-C(19) bond length is 1.37 Å. The C(18)-H(8) bond length is 0.93 Å. In the twenty-first C site, C(19) is bonded in a distorted single-bond geometry to one C(18), one C(7), and one H(9) atom. The C(19)-H(9) bond length is 0.93 Å. In the twenty-second C site, C(20) is bonded in a distorted bent 120 degrees geometry to one C(23), one O(3), and one O(4) atom. The C(20)-C(23) bond length is 1.50 Å. The C(20)-O(3) bond length is 1.25 Å. The C(20)-O(4) bond length is 1.24 Å. In the twenty-third C site, C(21) is bonded in a distorted bent 120 degrees geometry to one C(17), one O(6), and one O(7) atom. The C(21)-O(6) bond length is 1.25 Å. The C(21)-O(7) bond length is 1.28 Å. In the twenty-fourth C site, C(22) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(5), and one O(8) atom. The C(22)-O(5) bond length is 1.26 Å. The C(22)-O(8) bond length is 1.25 Å. In the twenty-fifth C site, C(23) is bonded in a trigonal planar geometry to one C(20), one C(26), and one C(28) atom. The C(23)-C(26) bond length is 1.36 Å. In the twenty-sixth C site, C(24) is bonded in a trigonal planar geometry to one C(26) and two equivalent C(25) atoms. The C(24)-C(26) bond length is 1.42 Å. There is one shorter (1.38 Å) and one longer (1.43 Å) C(24)-C(25) bond length. In the twenty-seventh C site, C(25) is bonded in a trigonal planar geometry to one C(27) and two equivalent C(24) atoms. In the twenty-eighth C site, C(26) is bonded in a distorted single-bond geometry to one C(23), one C(24), and one H(10) atom. The C(26)-H(10) bond length is 0.93 Å. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(13) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(15) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(16) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(18) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(19) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(26) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(27) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(28) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in an L-shaped geometry to one Cd(1) and one C(1) atom. In the second O site, O(2) is bonded in an L-shaped geometry to one Cd(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cd(1) and one C(20) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Cd(2) and one C(20) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Cd(1), one Cd(2), and one C(22) atom. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to one Cd(1), one Cd(2), and one C(21) atom. In the seventh O site, O(7) is bonded in a water-like geometry to one Cd(1) and one C(21) atom. In the eighth O site, O(8) is bonded in an L-shaped geometry to one Cd(1) and one C(22) atom. Linkers: 48 [O]C(=O)c1ccc2c(c1)c1ccc(C([O])=O)cc1c1ccc(C([O])=O)cc21. Metal clusters: 18 [C]1O[Cd]23(O1)O[C]O[Cd]14(O[C]O2)(O[C]O3)O[C]O[Cd]2(O[C]O2)(O[C]O1)O[C]O4. RCSR code: the. The MOF has largest included sphere 14.75 A, density 0.94 g/cm3, surface area 3672.33 m2/g, accessible volume 0.60 cm3/g |
BINSAU_clean | MnH14(C13O2)2 crystallizes in the cubic Pn-3n space group. The structure consists of a MnH14(C13O2)2 framework. Mn(1) is bonded in a distorted see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Mn(1)-O(1) bond lengths are 2.10 Å. Both Mn(1)-O(2) bond lengths are 2.17 Å. There are thirteen inequivalent C sites. In the first C site, C(12) is bonded in a single-bond geometry to two equivalent C(8) and one H(6) atom. There is one shorter (1.37 Å) and one longer (1.41 Å) C(12)-C(8) bond length. The C(12)-H(6) bond length is 0.94 Å. In the second C site, C(13) is bonded in a distorted single-bond geometry to one C(4) and one H(7) atom. The C(13)-C(4) bond length is 1.39 Å. The C(13)-H(7) bond length is 0.94 Å. In the third C site, C(1) is bonded in a trigonal planar geometry to one C(11), one C(2), and one C(8) atom. The C(1)-C(11) bond length is 1.42 Å. The C(1)-C(2) bond length is 1.37 Å. The C(1)-C(8) bond length is 1.47 Å. In the fourth C site, C(2) is bonded in a single-bond geometry to one C(1), one C(4), and one H(5) atom. The C(2)-C(4) bond length is 1.43 Å. The C(2)-H(5) bond length is 0.94 Å. In the fifth C site, C(3) is bonded in a distorted trigonal planar geometry to one C(11), one C(9), and one H(1) atom. The C(3)-C(11) bond length is 1.39 Å. The C(3)-C(9) bond length is 1.43 Å. The C(3)-H(1) bond length is 0.94 Å. In the sixth C site, C(4) is bonded in a trigonal planar geometry to one C(13), one C(2), and one C(9) atom. The C(4)-C(9) bond length is 1.40 Å. In the seventh C site, C(5) is bonded in a trigonal planar geometry to one C(10), one C(6), and one C(7) atom. The C(5)-C(10) bond length is 1.50 Å. The C(5)-C(6) bond length is 1.34 Å. The C(5)-C(7) bond length is 1.39 Å. In the eighth C site, C(6) is bonded in a distorted single-bond geometry to one C(5), one C(9), and one H(4) atom. The C(6)-C(9) bond length is 1.42 Å. The C(6)-H(4) bond length is 0.94 Å. In the ninth C site, C(7) is bonded in a distorted single-bond geometry to one C(5) and one H(2) atom. The C(7)-H(2) bond length is 0.94 Å. In the tenth C site, C(8) is bonded in a trigonal planar geometry to one C(1) and two equivalent C(12) atoms. In the eleventh C site, C(9) is bonded in a trigonal planar geometry to one C(3), one C(4), and one C(6) atom. In the twelfth C site, C(10) is bonded in a bent 120 degrees geometry to one C(5), one O(1), and one O(2) atom. The C(10)-O(1) bond length is 1.25 Å. The C(10)-O(2) bond length is 1.26 Å. In the thirteenth C site, C(11) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(3) atom. The C(11)-H(3) bond length is 0.94 Å. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(11) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(2) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(12) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(13) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Mn(1) and one C(10) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mn(1) and one C(10) atom. Linkers: 16 [O]C(=O)c1ccc2cc(-c3cc(-c4ccc5cc(C([O])=O)ccc5c4)cc(-c4ccc5cc(C([O])=O)ccc5c4)c3)ccc2c1. Metal clusters: 12 [C]1O[Mn]23O[C]O[Mn](O1)(O[C]O2)O[C]O3. RCSR code: pto. The MOF has largest included sphere 21.88 A, density 0.47 g/cm3, surface area 4749.27 m2/g, accessible volume 1.63 cm3/g |
XALDEU_clean | Mn3C21N8H11O9(CH)17(CH2)10(CH3)3 is Indium-derived structured and crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of one hundred and forty-four 02329_fluka molecules, one hundred and sixty 02329_fluka molecules, forty-eight 02329_fluka molecules, thirty-two isobutylene molecules, and eight Mn3C21N8H11O9 clusters. In each Mn3C21N8H11O9 cluster, there are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted square pyramidal geometry to one N(1), one N(7), one O(1), one O(3), and one O(8) atom. The Mn(1)-N(1) bond length is 1.93 Å. The Mn(1)-N(7) bond length is 2.25 Å. The Mn(1)-O(1) bond length is 1.86 Å. The Mn(1)-O(3) bond length is 1.95 Å. The Mn(1)-O(8) bond length is 1.97 Å. In the second Mn site, Mn(2) is bonded in a distorted octahedral geometry to one N(2), one N(3), one N(5), one O(2), one O(4), and one O(6) atom. The Mn(2)-N(2) bond length is 2.25 Å. The Mn(2)-N(3) bond length is 1.93 Å. The Mn(2)-N(5) bond length is 2.28 Å. The Mn(2)-O(2) bond length is 1.99 Å. The Mn(2)-O(4) bond length is 1.87 Å. The Mn(2)-O(6) bond length is 1.94 Å. In the third Mn site, Mn(3) is bonded in an octahedral geometry to one N(4), one N(6), one N(8), one O(5), one O(7), and one O(9) atom. The Mn(3)-N(4) bond length is 2.23 Å. The Mn(3)-N(6) bond length is 1.94 Å. The Mn(3)-N(8) bond length is 2.27 Å. The Mn(3)-O(5) bond length is 1.98 Å. The Mn(3)-O(7) bond length is 1.86 Å. The Mn(3)-O(9) bond length is 1.94 Å. There are twenty-one inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(6) and one O(1) atom. The C(1)-C(6) bond length is 1.40 Å. The C(1)-O(1) bond length is 1.34 Å. In the second C site, C(5) is bonded in a distorted single-bond geometry to one C(6) and one H(4) atom. The C(5)-C(6) bond length is 1.40 Å. The C(5)-H(4) bond length is 0.95 Å. In the third C site, C(6) is bonded in a trigonal planar geometry to one C(1), one C(5), and one C(7) atom. The C(6)-C(7) bond length is 1.46 Å. In the fourth C site, C(7) is bonded in a distorted trigonal planar geometry to one C(6), one N(1), and one O(2) atom. The C(7)-N(1) bond length is 1.33 Å. The C(7)-O(2) bond length is 1.26 Å. In the fifth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(9), one N(2), and one O(3) atom. The C(8)-C(9) bond length is 1.49 Å. The C(8)-N(2) bond length is 1.31 Å. The C(8)-O(3) bond length is 1.29 Å. In the sixth C site, C(9) is bonded in a water-like geometry to one C(8) and two equivalent H(5,6) atoms. Both C(9)-H(5,6) bond lengths are 0.99 Å. In the seventh C site, C(14) is bonded in a distorted single-bond geometry to one C(19) and one O(4) atom. The C(14)-C(19) bond length is 1.40 Å. The C(14)-O(4) bond length is 1.33 Å. In the eighth C site, C(18) is bonded in a distorted single-bond geometry to one C(19) and one H(19) atom. The C(18)-C(19) bond length is 1.39 Å. The C(18)-H(19) bond length is 0.95 Å. In the ninth C site, C(19) is bonded in a trigonal planar geometry to one C(14), one C(18), and one C(20) atom. The C(19)-C(20) bond length is 1.49 Å. In the tenth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one C(19), one N(3), and one O(5) atom. The C(20)-N(3) bond length is 1.33 Å. The C(20)-O(5) bond length is 1.28 Å. In the eleventh C site, C(21) is bonded in a distorted trigonal planar geometry to one C(22), one N(4), and one O(6) atom. The C(21)-C(22) bond length is 1.51 Å. The C(21)-N(4) bond length is 1.30 Å. The C(21)-O(6) bond length is 1.29 Å. In the twelfth C site, C(22) is bonded in a water-like geometry to one C(21) and two equivalent H(20,21) atoms. Both C(22)-H(20,21) bond lengths are 0.99 Å. In the thirteenth C site, C(27) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(31) atom. The C(27)-N(5) bond length is 1.34 Å. The C(27)-H(31) bond length is 0.95 Å. In the fourteenth C site, C(29) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(33) atom. The C(29)-N(5) bond length is 1.32 Å. The C(29)-H(33) bond length is 0.95 Å. In the fifteenth C site, C(33) is bonded in a single-bond geometry to one C(38) and one O(7) atom. The C(33)-C(38) bond length is 1.42 Å. The C(33)-O(7) bond length is 1.32 Å. In the sixteenth C site, C(37) is bonded in a distorted single-bond geometry to one C(38) and one H(40) atom. The C(37)-C(38) bond length is 1.41 Å. The C(37)-H(40) bond length is 0.95 Å. In the seventeenth C site, C(38) is bonded in a trigonal planar geometry to one C(33), one C(37), and one C(39) atom. The C(38)-C(39) bond length is 1.49 Å. In the eighteenth C site, C(39) is bonded in a distorted bent 120 degrees geometry to one C(38), one N(6), and one O(8) atom. The C(39)-N(6) bond length is 1.32 Å. The C(39)-O(8) bond length is 1.28 Å. In the nineteenth C site, C(40) is bonded in a distorted bent 120 degrees geometry to one N(7) and one O(9) atom. The C(40)-N(7) bond length is 1.29 Å. The C(40)-O(9) bond length is 1.28 Å. In the twentieth C site, C(46) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(52) atom. The C(46)-N(8) bond length is 1.36 Å. The C(46)-H(52) bond length is 0.95 Å. In the twenty-first C site, C(48) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(54) atom. The C(48)-N(8) bond length is 1.32 Å. The C(48)-H(54) bond length is 0.95 Å. There are eight inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one C(7), and one N(2) atom. The N(1)-N(2) bond length is 1.43 Å. In the second N site, N(2) is bonded in a 3-coordinate geometry to one Mn(2), one C(8), and one N(1) atom. In the third N site, N(3) is bonded in a 3-coordinate geometry to one Mn(2), one C(20), and one N(4) atom. The N(3)-N(4) bond length is 1.43 Å. In the fourth N site, N(4) is bonded in a 3-coordinate geometry to one Mn(3), one C(21), and one N(3) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Mn(2), one C(27), and one C(29) atom. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one Mn(3), one C(39), and one N(7) atom. The N(6)-N(7) bond length is 1.42 Å. In the seventh N site, N(7) is bonded in a 3-coordinate geometry to one Mn(1), one C(40), and one N(6) atom. In the eighth N site, N(8) is bonded in a trigonal planar geometry to one Mn(3), one C(46), and one C(48) atom. There are nine inequivalent H sites. In the first H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(5,6) is bonded in a single-bond geometry to one C(9) atom. In the third H site, H(19) is bonded in a single-bond geometry to one C(18) atom. In the fourth H site, H(20,21) is bonded in a single-bond geometry to one C(22) atom. In the fifth H site, H(31) is bonded in a single-bond geometry to one C(27) atom. In the sixth H site, H(33) is bonded in a single-bond geometry to one C(29) atom. In the seventh H site, H(40) is bonded in a single-bond geometry to one C(37) atom. In the eighth H site, H(52) is bonded in a single-bond geometry to one C(46) atom. In the ninth H site, H(54) is bonded in a single-bond geometry to one C(48) atom. There are nine inequivalent O sites. In the first O site, O(8) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(39) atom. In the second O site, O(9) is bonded in a water-like geometry to one Mn(3) and one C(40) atom. In the third O site, O(1) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(1) atom. In the fourth O site, O(7) is bonded in a bent 120 degrees geometry to one Mn(3) and one C(33) atom. In the fifth O site, O(2) is bonded in a bent 120 degrees geometry to one Mn(2) and one C(7) atom. In the sixth O site, O(3) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(8) atom. In the seventh O site, O(4) is bonded in a bent 120 degrees geometry to one Mn(2) and one C(14) atom. In the eighth O site, O(5) is bonded in a bent 120 degrees geometry to one Mn(3) and one C(20) atom. In the ninth O site, O(6) is bonded in a bent 120 degrees geometry to one Mn(2) and one C(21) atom. Linkers: 7 c1cc(CCc2ccncc2)ccn1 ,24 CCCCCC(=O)[N][N]C(=O)c1ccccc1[O]. Metal clusters: 24 [Mn]. The MOF has largest included sphere 8.29 A, density 1.02 g/cm3, surface area 5050.50 m2/g, accessible volume 0.47 cm3/g |
OPIYAP_clean | Cu4C32N2H24O19(H2O)3 crystallizes in the monoclinic P2_1/c space group. The structure consists of twelve water molecules inside a Cu4C32N2H24O19 framework. In the Cu4C32N2H24O19 framework, there are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 7-coordinate geometry to one H(25), one H(26), one O(11), one O(12), one O(13), one O(2), and one O(3) atom. The Cu(1)-H(25) bond length is 2.05 Å. The Cu(1)-H(26) bond length is 2.03 Å. The Cu(1)-O(11) bond length is 2.01 Å. The Cu(1)-O(12) bond length is 1.95 Å. The Cu(1)-O(13) bond length is 1.97 Å. The Cu(1)-O(2) bond length is 1.95 Å. The Cu(1)-O(3) bond length is 2.19 Å. In the second Cu site, Cu(2) is bonded in a 7-coordinate geometry to one H(25), one H(26), one O(10), one O(11), one O(12), one O(4), and one O(5) atom. The Cu(2)-H(25) bond length is 1.86 Å. The Cu(2)-H(26) bond length is 1.56 Å. The Cu(2)-O(10) bond length is 1.95 Å. The Cu(2)-O(11) bond length is 1.99 Å. The Cu(2)-O(12) bond length is 2.02 Å. The Cu(2)-O(4) bond length is 1.99 Å. The Cu(2)-O(5) bond length is 2.19 Å. In the third Cu site, Cu(3) is bonded in a distorted square co-planar geometry to one H(25), one O(1), one O(11), and one O(9) atom. The Cu(3)-H(25) bond length is 1.82 Å. The Cu(3)-O(1) bond length is 1.92 Å. The Cu(3)-O(11) bond length is 1.94 Å. The Cu(3)-O(9) bond length is 1.90 Å. In the fourth Cu site, Cu(4) is bonded in a 4-coordinate geometry to one H(30), one O(12), one O(14), and one O(6) atom. The Cu(4)-H(30) bond length is 1.77 Å. The Cu(4)-O(12) bond length is 1.95 Å. The Cu(4)-O(14) bond length is 1.91 Å. The Cu(4)-O(6) bond length is 1.89 Å. There are thirty-two inequivalent C sites. In the first C site, C(19) is bonded in a distorted single-bond geometry to one C(18), one C(20), and one H(14) atom. The C(19)-C(18) bond length is 1.38 Å. The C(19)-C(20) bond length is 1.37 Å. The C(19)-H(14) bond length is 0.93 Å. In the second C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(5), and one O(6) atom. The C(1)-C(2) bond length is 1.52 Å. The C(1)-O(5) bond length is 1.25 Å. The C(1)-O(6) bond length is 1.25 Å. In the third C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(21), and one C(22) atom. The C(2)-C(21) bond length is 1.39 Å. The C(2)-C(22) bond length is 1.37 Å. In the fourth C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(10), and one O(9) atom. The C(3)-C(4) bond length is 1.51 Å. The C(3)-O(10) bond length is 1.23 Å. The C(3)-O(9) bond length is 1.26 Å. In the fifth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(9) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-C(9) bond length is 1.39 Å. In the sixth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one C(6), and one H(5) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-H(5) bond length is 0.93 Å. In the seventh C site, C(6) is bonded in a trigonal planar geometry to one C(32), one C(5), and one C(7) atom. The C(6)-C(32) bond length is 1.48 Å. The C(6)-C(7) bond length is 1.38 Å. In the eighth C site, C(7) is bonded in a distorted single-bond geometry to one C(6), one C(8), and one H(6) atom. The C(7)-C(8) bond length is 1.37 Å. The C(7)-H(6) bond length is 0.93 Å. In the ninth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(7), one C(9), and one N(1) atom. The C(8)-C(9) bond length is 1.38 Å. The C(8)-N(1) bond length is 1.45 Å. In the tenth C site, C(9) is bonded in a distorted single-bond geometry to one C(4), one C(8), and one H(7) atom. The C(9)-H(7) bond length is 0.93 Å. In the eleventh C site, C(10) is bonded in a trigonal non-coplanar geometry to one C(11); one H(10); and two equivalent H(8,9,11,12,13,17,18) atoms. The C(10)-C(11) bond length is 1.48 Å. The C(10)-H(10) bond length is 0.96 Å. Both C(10)-H(8,9,11,12,13,17,18) bond lengths are 0.96 Å. In the twelfth C site, C(11) is bonded in a 3-coordinate geometry to one C(10), one C(15), and one N(1) atom. The C(11)-C(15) bond length is 1.39 Å. The C(11)-N(1) bond length is 1.37 Å. In the thirteenth C site, C(12) is bonded in a 3-coordinate geometry to one C(13), one C(14), and one N(1) atom. The C(12)-C(13) bond length is 1.50 Å. The C(12)-C(14) bond length is 1.38 Å. The C(12)-N(1) bond length is 1.40 Å. In the fourteenth C site, C(13) is bonded in a trigonal non-coplanar geometry to one C(12) and three equivalent H(8,9,11,12,13,17,18) atoms. All C(13)-H(8,9,11,12,13,17,18) bond lengths are 0.96 Å. In the fifteenth C site, C(14) is bonded in a trigonal planar geometry to one C(12), one C(15), and one C(16) atom. The C(14)-C(15) bond length is 1.45 Å. The C(14)-C(16) bond length is 1.49 Å. In the sixteenth C site, C(15) is bonded in a trigonal planar geometry to one C(11), one C(14), and one C(30) atom. The C(15)-C(30) bond length is 1.44 Å. In the seventeenth C site, C(16) is bonded in a bent 120 degrees geometry to one C(14), one O(15), and one O(16) atom. The C(16)-O(15) bond length is 1.31 Å. The C(16)-O(16) bond length is 1.23 Å. In the eighteenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(18), one O(13), and one O(14) atom. The C(17)-C(18) bond length is 1.50 Å. The C(17)-O(13) bond length is 1.21 Å. The C(17)-O(14) bond length is 1.24 Å. In the nineteenth C site, C(18) is bonded in a trigonal planar geometry to one C(17), one C(19), and one C(22) atom. The C(18)-C(22) bond length is 1.40 Å. In the twentieth C site, C(21) is bonded in a distorted single-bond geometry to one C(2), one C(20), and one H(15) atom. The C(21)-C(20) bond length is 1.38 Å. The C(21)-H(15) bond length is 0.93 Å. In the twenty-first C site, C(23) is bonded in a 3-coordinate geometry to one C(24), one C(28), and one N(2) atom. The C(23)-C(24) bond length is 1.38 Å. The C(23)-C(28) bond length is 1.52 Å. The C(23)-N(2) bond length is 1.34 Å. In the twenty-second C site, C(24) is bonded in a trigonal planar geometry to one C(23), one C(25), and one C(31) atom. The C(24)-C(25) bond length is 1.44 Å. The C(24)-C(31) bond length is 1.48 Å. In the twenty-third C site, C(25) is bonded in a trigonal planar geometry to one C(24), one C(26), and one C(29) atom. The C(25)-C(26) bond length is 1.36 Å. The C(25)-C(29) bond length is 1.47 Å. In the twenty-fourth C site, C(26) is bonded in a 3-coordinate geometry to one C(25), one C(27), and one N(2) atom. The C(26)-C(27) bond length is 1.47 Å. The C(26)-N(2) bond length is 1.41 Å. In the twenty-fifth C site, C(27) is bonded in a trigonal non-coplanar geometry to one C(26); one H(19); and two equivalent H(8,9,11,12,13,17,18) atoms. The C(27)-H(19) bond length is 0.96 Å. Both C(27)-H(8,9,11,12,13,17,18) bond lengths are 0.96 Å. In the twenty-sixth C site, C(28) is bonded in a trigonal non-coplanar geometry to one C(23); one H(21); and two equivalent H(20,22) atoms. The C(28)-H(21) bond length is 0.96 Å. Both C(28)-H(20,22) bond lengths are 0.96 Å. In the twenty-seventh C site, C(29) is bonded in a distorted bent 120 degrees geometry to one C(25), one O(17), and one O(18) atom. The C(29)-O(17) bond length is 1.23 Å. The C(29)-O(18) bond length is 1.29 Å. In the twenty-eighth C site, C(20) is bonded in a distorted trigonal planar geometry to one C(19), one C(21), and one N(2) atom. The C(20)-N(2) bond length is 1.44 Å. In the twenty-ninth C site, C(30) is bonded in a bent 120 degrees geometry to one C(15), one O(19), and one O(3) atom. The C(30)-O(19) bond length is 1.31 Å. The C(30)-O(3) bond length is 1.24 Å. In the thirtieth C site, C(31) is bonded in a bent 120 degrees geometry to one C(24), one O(20), and one O(4) atom. The C(31)-O(20) bond length is 1.28 Å. The C(31)-O(4) bond length is 1.26 Å. In the thirty-first C site, C(32) is bonded in a distorted trigonal planar geometry to one C(6), one O(1), and one O(2) atom. The C(32)-O(1) bond length is 1.25 Å. The C(32)-O(2) bond length is 1.26 Å. In the thirty-second C site, C(22) is bonded in a distorted single-bond geometry to one C(18), one C(2), and one H(16) atom. The C(22)-H(16) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(8) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(20), one C(23), and one C(26) atom. There are seventeen inequivalent H sites. In the first H site, H(5) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(6) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(7) is bonded in a single-bond geometry to one C(9) atom. In the fourth H site, H(8,9,11,12,13,17,18) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(10) is bonded in a single-bond geometry to one C(10) atom. In the sixth H site, H(14) is bonded in a single-bond geometry to one C(19) atom. In the seventh H site, H(15) is bonded in a single-bond geometry to one C(21) atom. In the eighth H site, H(16) is bonded in a single-bond geometry to one C(22) atom. In the ninth H site, H(19) is bonded in a single-bond geometry to one C(27) atom. In the tenth H site, H(20,22) is bonded in a single-bond geometry to one C(28) atom. In the eleventh H site, H(21) is bonded in a single-bond geometry to one C(28) atom. In the twelfth H site, H(23) is bonded in a single-bond geometry to one O(17) atom. The H(23)-O(17) bond length is 0.85 Å. In the thirteenth H site, H(24) is bonded in a distorted single-bond geometry to one O(15) and one O(19) atom. The H(24)-O(15) bond length is 0.86 Å. The H(24)-O(19) bond length is 1.61 Å. In the fourteenth H site, H(25) is bonded in a single-bond geometry to one Cu(1), one Cu(2), one Cu(3), and one O(11) atom. The H(25)-O(11) bond length is 0.88 Å. In the fifteenth H site, H(26) is bonded in a single-bond geometry to one Cu(1), one Cu(2), and one O(12) atom. The H(26)-O(12) bond length is 0.86 Å. In the sixteenth H site, H(29) is bonded in a single-bond geometry to one O(22) atom. The H(29)-O(22) bond length is 0.85 Å. In the seventeenth H site, H(30) is bonded in a single-bond geometry to one Cu(4) and one O(22) atom. The H(30)-O(22) bond length is 0.85 Å. There are nineteen inequivalent O sites. In the first O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Cu(3) and one C(3) atom. In the second O site, O(14) is bonded in a bent 150 degrees geometry to one Cu(4) and one C(17) atom. In the third O site, O(10) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(3) atom. In the fourth O site, O(17) is bonded in a water-like geometry to one C(29) and one H(23) atom. In the fifth O site, O(18) is bonded in a single-bond geometry to one C(29) atom. In the sixth O site, O(19) is bonded in a water-like geometry to one C(30) and one H(24) atom. In the seventh O site, O(16) is bonded in a single-bond geometry to one C(16) atom. In the eighth O site, O(11) is bonded in a single-bond geometry to one Cu(1), one Cu(2), one Cu(3), and one H(25) atom. In the ninth O site, O(20) is bonded in a single-bond geometry to one C(31) atom. In the tenth O site, O(15) is bonded in a water-like geometry to one C(16) and one H(24) atom. In the eleventh O site, O(22) is bonded in a distorted water-like geometry to one H(29) and one H(30) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one Cu(1), one Cu(2), one Cu(4), and one H(26) atom. In the thirteenth O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(3) and one C(32) atom. In the fourteenth O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(32) atom. In the fifteenth O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(30) atom. In the sixteenth O site, O(4) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(31) atom. In the seventeenth O site, O(13) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(17) atom. In the eighteenth O site, O(5) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(1) atom. In the nineteenth O site, O(6) is bonded in a 2-coordinate geometry to one Cu(4) and one C(1) atom. Linkers: 8 Cc1c(C([O])=O)c(C(=O)O)c(C)n1-c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 3 O.O.O.O.O=[C]O[Cu]O[C]O[Cu](O)(O)O[C]O[Cu]O[C]O[Cu].[O][C]=O.[O][C]=O ,1 O.O.O.O.[O][C]O[Cu@@]1(O)O[C]O[Cu]O[C]O[Cu](O[C]=O)O[C]O[Cu](O)O[C]O1. RCSR code: ant. The MOF has largest included sphere 5.96 A, density 1.19 g/cm3, surface area 3721.79 m2/g, accessible volume 0.45 cm3/g |
OYERUH_clean | Cr3Cd2C32N6H20O13Cl8(CH)4 crystallizes in the orthorhombic Ccce space group. The structure consists of thirty-two 02329_fluka molecules inside a Cr3Cd2C32N6H20O13Cl8 framework. In the Cr3Cd2C32N6H20O13Cl8 framework, there are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(2), one O(4), one O(5), one O(6), and one O(7) atom to form corner-sharing CrO5 square pyramids. The Cr(1)-O(2) bond length is 1.99 Å. The Cr(1)-O(4) bond length is 1.98 Å. The Cr(1)-O(5) bond length is 1.98 Å. The Cr(1)-O(6) bond length is 1.97 Å. The Cr(1)-O(7) bond length is 1.88 Å. In the second Cr site, Cr(2) is bonded to one O(7), two equivalent O(1), and two equivalent O(3) atoms to form corner-sharing CrO5 square pyramids. The Cr(2)-O(7) bond length is 1.94 Å. Both Cr(2)-O(1) bond lengths are 1.90 Å. Both Cr(2)-O(3) bond lengths are 1.93 Å. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a distorted hexagonal bipyramidal geometry to two equivalent N(1), two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms. Both Cd(1)-N(1) bond lengths are 2.26 Å. Both Cd(1)-Cl(1) bond lengths are 2.59 Å. Both Cd(1)-Cl(2) bond lengths are 2.39 Å. Both Cd(1)-Cl(3) bond lengths are 2.38 Å. In the second Cd site, Cd(2) is bonded in an octahedral geometry to two equivalent N(2), two equivalent N(3), and two equivalent Cl(4) atoms. Both Cd(2)-N(2) bond lengths are 2.42 Å. Both Cd(2)-N(3) bond lengths are 2.32 Å. Both Cd(2)-Cl(4) bond lengths are 2.55 Å. There are sixteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.39 Å. The C(1)-H(1) bond length is 0.95 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(4), one N(1), and one H(2) atom. The C(2)-C(4) bond length is 1.39 Å. The C(2)-N(1) bond length is 1.39 Å. The C(2)-H(2) bond length is 0.95 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(5) and one H(3) atom. The C(3)-C(5) bond length is 1.39 Å. The C(3)-H(3) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(2), one C(5), and one C(6) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-C(6) bond length is 1.44 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(3), one C(4), and one H(4) atom. The C(5)-H(4) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a bent 120 degrees geometry to one C(4), one O(1), and one O(2) atom. The C(6)-O(1) bond length is 1.27 Å. The C(6)-O(2) bond length is 1.28 Å. In the seventh C site, C(7) is bonded in a bent 120 degrees geometry to one C(9), one O(3), and one O(6) atom. The C(7)-C(9) bond length is 1.46 Å. The C(7)-O(3) bond length is 1.26 Å. The C(7)-O(6) bond length is 1.25 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(4), and one O(5) atom. The C(8)-C(10) bond length is 1.53 Å. The C(8)-O(4) bond length is 1.26 Å. The C(8)-O(5) bond length is 1.21 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(7) atom. The C(9)-C(11) bond length is 1.37 Å. The C(9)-C(12) bond length is 1.38 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(13), one C(14), and one C(8) atom. The C(10)-C(13) bond length is 1.48 Å. The C(10)-C(14) bond length is 1.41 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(9) and one H(5) atom. The C(11)-H(5) bond length is 0.95 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(9), one N(2), and one H(6) atom. The C(12)-N(2) bond length is 1.32 Å. The C(12)-H(6) bond length is 0.95 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(10) and one H(7) atom. The C(13)-H(7) bond length is 0.95 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(10), one N(3), and one H(8) atom. The C(14)-N(3) bond length is 1.38 Å. The C(14)-H(8) bond length is 0.95 Å. In the fifteenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(11) atom. The C(17)-N(2) bond length is 1.37 Å. The C(17)-H(11) bond length is 0.95 Å. In the sixteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(12) atom. The C(18)-N(3) bond length is 1.36 Å. The C(18)-H(12) bond length is 0.95 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cd(1), one C(1), and one C(2) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cd(2), one C(12), and one C(17) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cd(2), one C(14), and one C(18) atom. There are ten inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(11) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(12) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(13) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(14) atom. In the ninth H site, H(11) is bonded in a single-bond geometry to one C(17) atom. In the tenth H site, H(12) is bonded in a single-bond geometry to one C(18) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Cr(2) and one C(6) atom. In the second O site, O(7) is bonded in a trigonal planar geometry to one Cr(2) and two equivalent Cr(1) atoms. In the third O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cr(1) and one C(6) atom. In the fourth O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Cr(2) and one C(7) atom. In the fifth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Cr(1) and one C(8) atom. In the sixth O site, O(5) is bonded in a bent 120 degrees geometry to one Cr(1) and one C(8) atom. In the seventh O site, O(6) is bonded in a bent 120 degrees geometry to one Cr(1) and one C(7) atom. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted single-bond geometry to one Cd(1) atom. In the second Cl site, Cl(2) is bonded in a 2-coordinate geometry to one Cd(1) and one Cl(3) atom. The Cl(2)-Cl(3) bond length is 1.86 Å. In the third Cl site, Cl(3) is bonded in a 2-coordinate geometry to one Cd(1) and one Cl(2) atom. In the fourth Cl site, Cl(4) is bonded in a single-bond geometry to one Cd(2) atom. Linkers: 1 [O]C(=O)C1=CC=CN([Cd](Cl)(Cl)(N2[CH]C=CC(C([O])=O)=C2)(N2[CH]C=CC(C([O])=O)=C2)N2[CH]C=CC(C([O])=O)=C2)[CH]1 ,1 [O]C(=O)C1=CC=CN([Cd](Cl)(Cl)(N2[CH]C(C([O])=O)=CC=C2)(N2[CH]C(C([O])=O)=CC=C2)N2[CH]C=CC(C([O])=O)=C2)[CH]1 ,6 [O]C(=O)C1=CC=CN([Cd](Cl)(Cl)(N2[CH]C(C([O])=O)=CC=C2)(N2[CH]C(C([O])=O)=CC=C2)N2[CH]C(C([O])=O)=CC=C2)[CH]1 ,3 [O]C(=O)C1=CC=CN([Cd](Cl)(Cl)(N2[CH]C(C([O])=O)=CC=C2)(N2[CH]C=CC(C([O])=O)=C2)N2[CH]C=CC(C([O])=O)=C2)[CH]1 ,7 ClCl.ClCl.ClCl.[O]C(=O)C1=CN([Cd]N2[CH]C=CC(C([O])=O)=C2)[CH]C=C1 ,1 ClCl.ClCl.ClCl.[O]C(=O)C1=CC=CN([Cd]N2[CH]C=CC(C([O])=O)=C2)[CH]1. Metal clusters: 8 [C]1O[Cr]23O[C]O[Cr]45(O1)O[C]O[Cr](O[C]O2)(O[C]O3)(O[C]O4)O5. RCSR code: fsc. The MOF has largest included sphere 7.57 A, density 1.09 g/cm3, surface area 3554.27 m2/g, accessible volume 0.57 cm3/g |
YOZKOP_clean | CuC14H10(N3O2)2(CH)6 crystallizes in the hexagonal P6_122 space group. The structure consists of thirty-six 02329_fluka molecules inside a CuC14H10(N3O2)2 framework. In the CuC14H10(N3O2)2 framework, Cu(1) is bonded in a square co-planar geometry to two equivalent N(1) and two equivalent O(1) atoms. Both Cu(1)-N(1) bond lengths are 1.98 Å. Both Cu(1)-O(1) bond lengths are 1.94 Å. There are seven inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(5), one C(8), and one N(3) atom. The C(1)-C(5) bond length is 1.38 Å. The C(1)-C(8) bond length is 1.38 Å. The C(1)-N(3) bond length is 1.43 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(9), one N(1), and one H(3) atom. The C(2)-C(9) bond length is 1.39 Å. The C(2)-N(1) bond length is 1.33 Å. The C(2)-H(3) bond length is 0.93 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(9), one N(2), and one N(3) atom. The C(3)-C(9) bond length is 1.39 Å. The C(3)-N(2) bond length is 1.34 Å. The C(3)-N(3) bond length is 1.37 Å. In the fourth C site, C(5) is bonded in a single-bond geometry to one C(1) and one H(5) atom. The C(5)-H(5) bond length is 0.93 Å. In the fifth C site, C(8) is bonded in a distorted single-bond geometry to one C(1) and one H(8) atom. The C(8)-H(8) bond length is 0.93 Å. In the sixth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(2), and one C(3) atom. The C(9)-C(10) bond length is 1.47 Å. In the seventh C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(1), and one O(2) atom. The C(10)-O(1) bond length is 1.27 Å. The C(10)-O(2) bond length is 1.25 Å. There are three inequivalent N sites. In the first N site, N(3) is bonded in a distorted trigonal planar geometry to one C(1), one C(3), and one N(1) atom. The N(3)-N(1) bond length is 1.38 Å. In the second N site, N(1) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(2), and one N(3) atom. In the third N site, N(2) is bonded in a trigonal planar geometry to one C(3), one H(1), and one H(2) atom. The N(2)-H(1) bond length is 0.86 Å. The N(2)-H(2) bond length is 0.86 Å. There are five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(2) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(8) is bonded in a single-bond geometry to one C(8) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Cu(1) and one C(10) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(10) atom. Linkers: 12 Nc1c(C([O])=O)cnn1-c1ccccc1. Metal clusters: 6 O=[C]O[Cu]O[C]=O. The MOF has largest included sphere 5.25 A, density 1.23 g/cm3, surface area 4738.13 m2/g, accessible volume 0.37 cm3/g |
KOSJAF_clean | Co2C7HO6CH crystallizes in the trigonal R3m space group. The structure consists of nine 02329_fluka molecules inside a Co2C7HO6 framework. In the Co2C7HO6 framework, Co(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted edge-sharing CoO5 square pyramids. The Co(1)-O(3) bond length is 2.14 Å. There is one shorter (2.01 Å) and one longer (2.11 Å) Co(1)-O(1) bond length. There is one shorter (1.97 Å) and one longer (2.15 Å) Co(1)-O(2) bond length. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(3), one C(4), and one C(5) atom. The C(1)-C(3) bond length is 1.46 Å. The C(1)-C(4) bond length is 1.35 Å. The C(1)-C(5) bond length is 1.44 Å. In the second C site, C(3) is bonded in a single-bond geometry to one C(1) and one O(1) atom. The C(3)-O(1) bond length is 1.30 Å. In the third C site, C(4) is bonded in a distorted trigonal planar geometry to two equivalent C(1) and one H(1) atom. The C(4)-H(1) bond length is 1.12 Å. In the fourth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(2), and one O(3) atom. The C(5)-O(2) bond length is 1.30 Å. The C(5)-O(3) bond length is 1.26 Å. H(1) is bonded in a single-bond geometry to one C(4) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Co(1) and one C(3) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Co(1) and one C(5) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Co(1) and one C(5) atom. Linkers: 3 [O]C(=O)c1cc(C([O])=O)c([O])cc1[O]. Metal clusters: 6 [Co]. The MOF has largest included sphere 10.99 A, density 1.19 g/cm3, surface area 2637.92 m2/g, accessible volume 0.51 cm3/g |
LEGGIO_clean | ZnC6N3H4O2 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a tetrahedral geometry to one N(12), one N(2), one N(7), and one O(1) atom. The Zn(1)-N(12) bond length is 1.98 Å. The Zn(1)-N(2) bond length is 1.98 Å. The Zn(1)-N(7) bond length is 2.01 Å. The Zn(1)-O(1) bond length is 2.04 Å. In the second Zn site, Zn(2) is bonded in a tetrahedral geometry to one N(1), one N(6), one N(8), and one O(2) atom. The Zn(2)-N(1) bond length is 1.99 Å. The Zn(2)-N(6) bond length is 1.99 Å. The Zn(2)-N(8) bond length is 1.99 Å. The Zn(2)-O(2) bond length is 1.96 Å. In the third Zn site, Zn(3) is bonded in a distorted square pyramidal geometry to one N(3), one N(4), one N(5), one O(3), and one O(4) atom. The Zn(3)-N(3) bond length is 2.11 Å. The Zn(3)-N(4) bond length is 2.07 Å. The Zn(3)-N(5) bond length is 2.07 Å. The Zn(3)-O(3) bond length is 2.16 Å. The Zn(3)-O(4) bond length is 2.26 Å. In the fourth Zn site, Zn(4) is bonded in a distorted trigonal pyramidal geometry to one N(10), one N(11), one N(9), and one O(5) atom. The Zn(4)-N(10) bond length is 2.12 Å. The Zn(4)-N(11) bond length is 2.05 Å. The Zn(4)-N(9) bond length is 2.07 Å. The Zn(4)-O(5) bond length is 2.04 Å. There are twenty-four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(19), one C(22), and one C(23) atom. The C(1)-C(19) bond length is 1.38 Å. The C(1)-C(22) bond length is 1.38 Å. The C(1)-C(23) bond length is 1.53 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one N(10), one N(5), and one H(1) atom. The C(2)-N(10) bond length is 1.35 Å. The C(2)-N(5) bond length is 1.33 Å. The C(2)-H(1) bond length is 0.95 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one N(3), one N(6), and one H(2) atom. The C(3)-N(3) bond length is 1.34 Å. The C(3)-N(6) bond length is 1.33 Å. The C(3)-H(2) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one N(11), one N(3), and one H(3) atom. The C(4)-N(11) bond length is 1.32 Å. The C(4)-N(3) bond length is 1.35 Å. The C(4)-H(3) bond length is 0.95 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one N(1), one N(4), and one H(4) atom. The C(5)-N(1) bond length is 1.34 Å. The C(5)-N(4) bond length is 1.33 Å. The C(5)-H(4) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(10), one C(17), and one C(20) atom. The C(6)-C(10) bond length is 1.50 Å. The C(6)-C(17) bond length is 1.40 Å. The C(6)-C(20) bond length is 1.38 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one N(2), one N(8), and one H(5) atom. The C(7)-N(2) bond length is 1.34 Å. The C(7)-N(8) bond length is 1.31 Å. The C(7)-H(5) bond length is 0.95 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one N(2), one N(9), and one H(6) atom. The C(8)-N(2) bond length is 1.36 Å. The C(8)-N(9) bond length is 1.31 Å. The C(8)-H(6) bond length is 0.95 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one N(1), one N(7), and one H(7) atom. The C(9)-N(1) bond length is 1.34 Å. The C(9)-N(7) bond length is 1.32 Å. The C(9)-H(7) bond length is 0.95 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(3), and one O(4) atom. The C(10)-O(3) bond length is 1.28 Å. The C(10)-O(4) bond length is 1.26 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one N(10), one N(12), and one H(8) atom. The C(11)-N(10) bond length is 1.35 Å. The C(11)-N(12) bond length is 1.33 Å. The C(11)-H(8) bond length is 0.95 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(14), one C(16), and one C(21) atom. The C(12)-C(14) bond length is 1.49 Å. The C(12)-C(16) bond length is 1.39 Å. The C(12)-C(21) bond length is 1.39 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(15), one C(18), and one C(24) atom. The C(13)-C(15) bond length is 1.51 Å. The C(13)-C(18) bond length is 1.37 Å. The C(13)-C(24) bond length is 1.37 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(12), one O(2), and one O(6) atom. The C(14)-O(2) bond length is 1.29 Å. The C(14)-O(6) bond length is 1.24 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(5), and one O(7) atom. The C(15)-O(5) bond length is 1.29 Å. The C(15)-O(7) bond length is 1.23 Å. In the sixteenth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(12), one C(18), and one H(9) atom. The C(16)-C(18) bond length is 1.40 Å. The C(16)-H(9) bond length is 0.95 Å. In the seventeenth C site, C(17) is bonded in a distorted trigonal planar geometry to one C(19), one C(6), and one H(10) atom. The C(17)-C(19) bond length is 1.40 Å. The C(17)-H(10) bond length is 0.95 Å. In the eighteenth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(13), one C(16), and one H(11) atom. The C(18)-H(11) bond length is 0.95 Å. In the nineteenth C site, C(19) is bonded in a distorted trigonal planar geometry to one C(1), one C(17), and one H(12) atom. The C(19)-H(12) bond length is 0.95 Å. In the twentieth C site, C(20) is bonded in a distorted single-bond geometry to one C(6) and one H(13) atom. The C(20)-H(13) bond length is 0.95 Å. In the twenty-first C site, C(21) is bonded in a distorted single-bond geometry to one C(12) and one H(14) atom. The C(21)-H(14) bond length is 0.95 Å. In the twenty-second C site, C(22) is bonded in a distorted single-bond geometry to one C(1) and one H(15) atom. The C(22)-H(15) bond length is 0.95 Å. In the twenty-third C site, C(23) is bonded in a bent 120 degrees geometry to one C(1), one O(1), and one O(8) atom. The C(23)-O(1) bond length is 1.23 Å. The C(23)-O(8) bond length is 1.30 Å. In the twenty-fourth C site, C(24) is bonded in a distorted single-bond geometry to one C(13) and one H(16) atom. The C(24)-H(16) bond length is 0.95 Å. There are twelve inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(2), one C(5), and one C(9) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Zn(1), one C(7), and one C(8) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Zn(3), one C(3), and one C(4) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Zn(3), one C(5), and one N(7) atom. The N(4)-N(7) bond length is 1.39 Å. In the fifth N site, N(5) is bonded in a 3-coordinate geometry to one Zn(3), one C(2), and one N(12) atom. The N(5)-N(12) bond length is 1.37 Å. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one Zn(2), one C(3), and one N(11) atom. The N(6)-N(11) bond length is 1.38 Å. In the seventh N site, N(7) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(9), and one N(4) atom. In the eighth N site, N(8) is bonded in a distorted trigonal planar geometry to one Zn(2), one C(7), and one N(9) atom. The N(8)-N(9) bond length is 1.38 Å. In the ninth N site, N(9) is bonded in a distorted trigonal planar geometry to one Zn(4), one C(8), and one N(8) atom. In the tenth N site, N(10) is bonded in a trigonal planar geometry to one Zn(4), one C(11), and one C(2) atom. In the eleventh N site, N(11) is bonded in a distorted trigonal planar geometry to one Zn(4), one C(4), and one N(6) atom. In the twelfth N site, N(12) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(11), and one N(5) atom. There are sixteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(7) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(8) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(9) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(11) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(16) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(17) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(18) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(19) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(20) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(21) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(22) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(24) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Zn(1) and one C(23) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(14) atom. In the third O site, O(3) is bonded in an L-shaped geometry to one Zn(3) and one C(10) atom. In the fourth O site, O(4) is bonded in an L-shaped geometry to one Zn(3) and one C(10) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one Zn(4) and one C(15) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one C(14) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one C(15) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one C(23) atom. Linkers: 2 C1=NN=C[N]1 ,8 [N]1=CN=NC=1 ,8 [O]C(=O)c1ccc(C([O])=O)cc1 ,3 C1=NC=N[N]1. Metal clusters: 8 [Zn] ,2 [O][C]O[Zn]1N=N[Zn]2(N=N1)O[C]O2 ,2 O=[C]O[Zn]1N=N[Zn](O[C]=O)N=N1. The MOF has largest included sphere 5.18 A, density 1.17 g/cm3, surface area 3893.26 m2/g, accessible volume 0.52 cm3/g |