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XUJPIC_clean

Ni3H12(C18O13)2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(10), one O(12), one O(13), one O(4), and one O(7) atom to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 68°. The Ni(1)-O(1) bond length is 2.03 Å. The Ni(1)-O(10) bond length is 2.01 Å. The Ni(1)-O(12) bond length is 2.06 Å. The Ni(1)-O(13) bond length is 2.07 Å. The Ni(1)-O(4) bond length is 1.99 Å. The Ni(1)-O(7) bond length is 2.13 Å. In the second Ni site, Ni(2) is bonded to two equivalent O(13), two equivalent O(3), and two equivalent O(9) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 68°. Both Ni(2)-O(13) bond lengths are 2.11 Å. Both Ni(2)-O(3) bond lengths are 2.07 Å. Both Ni(2)-O(9) bond lengths are 2.02 Å. There are eighteen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(7) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-C(6) bond length is 1.39 Å. The C(1)-C(7) 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), one C(3), and one H(1) atom. The C(2)-C(3) bond length is 1.39 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 C(2), one C(4), and one C(8) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-C(8) bond length is 1.50 Å. In the fourth 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 1.39 Å. The C(4)-H(2) bond length is 0.95 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(9) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-C(9) bond length is 1.49 Å. In the sixth C site, C(6) is bonded in a single-bond geometry to one C(1), one C(5), and one H(3) atom. The C(6)-H(3) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(7)-O(1) bond length is 1.28 Å. The C(7)-O(2) bond length is 1.24 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(3), 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 1.26 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(5), and one O(6) atom. The C(9)-O(5) bond length is 1.34 Å. The C(9)-O(6) bond length is 1.20 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(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 eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(10), one C(12), and one H(4) atom. The C(11)-C(12) bond length is 1.38 Å. The C(11)-H(4) bond length is 0.95 Å. In the twelfth 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 1.39 Å. The C(12)-C(17) bond length is 1.53 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(12), one C(14), and one H(5) atom. The C(13)-C(14) bond length is 1.39 Å. The C(13)-H(5) bond length is 0.95 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(18) atom. The C(14)-C(15) bond length is 1.39 Å. The C(14)-C(18) bond length is 1.51 Å. In the fifteenth C site, C(15) is bonded in a single-bond geometry to one C(10), one C(14), 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 bent 120 degrees geometry to one C(10), one O(7), and one O(8) atom. The C(16)-O(7) bond length is 1.23 Å. The C(16)-O(8) bond length is 1.33 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(12), one O(10), and one O(9) atom. The C(17)-O(10) bond length is 1.26 Å. The C(17)-O(9) 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(14), one O(11), and one O(12) atom. The C(18)-O(11) bond length is 1.24 Å. The C(18)-O(12) bond length is 1.28 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(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(11) 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. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(7) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(7) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Ni(2) and one C(8) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(8) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one C(9) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one C(9) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(16) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one C(16) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Ni(2) and one C(17) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one C(17) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one C(18) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(18) atom. In the thirteenth O site, O(13) is bonded in a water-like geometry to one Ni(1) and one Ni(2) atom. Linkers: 8 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 2 [O][C]O[Ni]12(O[C]=O)(O[C]=O)O[C]O[Ni]34(O[C]O1)(O[C]O[Ni](O[C][O])(O[C]=O)(O[C]=O)(O[C]O3)O4)O2. RCSR code: tfz-d. The MOF has largest included sphere 5.89 A, density 1.24 g/cm3, surface area 3769.39 m2/g, accessible volume 0.41 cm3/g

TAKTIL_clean

GaC8H4O5 crystallizes in the tetragonal I4_122 space group. Ga(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles are 54°. Both Ga(1)-O(1) bond lengths are 1.98 Å. Both Ga(1)-O(2) bond lengths are 2.00 Å. Both Ga(1)-O(3) bond lengths are 1.91 Å. There are five inequivalent C sites. In the first C site, C(4) is bonded in a distorted single-bond geometry to two equivalent C(2) and one H(3) atom. Both C(4)-C(2) bond lengths are 1.41 Å. The C(4)-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(5) and two equivalent C(3) atoms. The C(5)-C(5) bond length is 1.51 Å. Both C(5)-C(3) bond lengths are 1.38 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)-C(2) bond length is 1.46 Å. The C(1)-O(1) bond length is 1.29 Å. The C(1)-O(2) bond length is 1.25 Å. In the fourth 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 1.41 Å. In the fifth 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)-H(1) bond length is 0.95 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 O(3) atom. The H(2)-O(3) bond length is 0.84 Å. In the third H site, H(3) 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 bent 120 degrees geometry to one Ga(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ga(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Ga(1) and one H(2) atom. Linkers: 5 [O]C(=O)c1cc(C([O])=O)cc(-c2cc(C([O])=O)cc(C([O])=O)c2)c1. Metal clusters: 8 [Ga]. The MOF has largest included sphere 7.09 A, density 1.23 g/cm3, surface area 3048.86 m2/g, accessible volume 0.46 cm3/g

YOCCIE_clean

Zn2H7(C2O)7CH crystallizes in the tetragonal P4/ncc space group. The structure consists of sixteen 02329_fluka molecules inside a Zn2H7(C2O)7 framework. In the Zn2H7(C2O)7 framework, there are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form corner-sharing ZnO4 trigonal pyramids. The Zn(1)-O(1) bond length is 2.24 Å. The Zn(1)-O(3) bond length is 1.92 Å. The Zn(1)-O(4) bond length is 1.96 Å. The Zn(1)-O(6) bond length is 1.99 Å. In the second Zn site, Zn(2) is bonded to one O(2), one O(3), one O(5), and one O(7) atom to form corner-sharing ZnO4 tetrahedra. The Zn(2)-O(2) bond length is 1.98 Å. The Zn(2)-O(3) bond length is 1.91 Å. The Zn(2)-O(5) bond length is 1.94 Å. The Zn(2)-O(7) bond length is 1.95 Å. There are fourteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(2), one C(7), and one H(6) atom. The C(1)-C(2) bond length is 1.40 Å. The C(1)-C(7) bond length is 1.36 Å. The C(1)-H(6) bond length is 0.93 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(12), and one C(3) atom. The C(2)-C(12) bond length is 1.48 Å. The C(2)-C(3) bond length is 1.39 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(9), and one H(3) atom. The C(3)-C(9) bond length is 1.38 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 C(7), one C(9), and one H(2) atom. The C(4)-C(7) bond length is 1.41 Å. The C(4)-C(9) bond length is 1.39 Å. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(11), one C(15), and one H(4) atom. The C(5)-C(11) bond length is 1.37 Å. The C(5)-C(15) bond length is 1.39 Å. The C(5)-H(4) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(11) and one H(5) atom. The C(6)-C(11) bond length is 1.39 Å. The C(6)-H(5) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(1), one C(4), and one C(8) atom. The C(7)-C(8) bond length is 1.49 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(1), and one O(4) atom. The C(8)-O(1) bond length is 1.25 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(15), one C(3), and one C(4) atom. The C(9)-C(15) bond length is 1.50 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(15) and one H(8) atom. The C(10)-C(15) bond length is 1.38 Å. The C(10)-H(8) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(14), one C(5), and one C(6) atom. The C(11)-C(14) bond length is 1.49 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(6), and one O(7) atom. The C(12)-O(6) bond length is 1.25 Å. The C(12)-O(7) bond length is 1.27 Å. In the thirteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(2), and one O(5) atom. The C(14)-O(2) bond length is 1.24 Å. The C(14)-O(5) bond length is 1.26 Å. In the fourteenth C site, C(15) is bonded in a trigonal planar geometry to one C(10), one C(5), and one C(9) atom. There are seven 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 0.85 Å. 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(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(1) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(10) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zn(1) and one C(8) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Zn(2) and one C(14) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Zn(1), one Zn(2), and one H(1) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one Zn(1) and one C(8) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(14) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(12) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(12) atom. Linkers: 16 [O]C(=O)c1cccc(-c2cc(C([O])=O)cc(C([O])=O)c2)c1. Metal clusters: 4 O[Zn@]12O[C]O[Zn]3O[C]O[Zn]4O[C]O[Zn]5O[C]O[Zn](O[C]O3)O[C]O[Zn@](O)(O[C]O[Zn@](O)(O[C]O5)O[C]O[Zn@](O)(O[C]O4)O[C]O1)O[C]O2. RCSR code: llj. The MOF has largest included sphere 6.81 A, density 1.42 g/cm3, surface area 3681.15 m2/g, accessible volume 0.29 cm3/g

DOHXUV_clean

Ag3C34N11H22ClC2NH2 is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight n-methyl methanimine molecules and eight Ag3C34N11H22Cl clusters. In each Ag3C34N11H22Cl cluster, there are three inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a 3-coordinate geometry to one N(1), one N(2), and one Cl(1) atom. The Ag(1)-N(1) bond length is 2.17 Å. The Ag(1)-N(2) bond length is 2.17 Å. The Ag(1)-Cl(1) bond length is 2.69 Å. In the second Ag site, Ag(2) is bonded in a linear geometry to one N(3) and one N(7) atom. The Ag(2)-N(3) bond length is 2.12 Å. The Ag(2)-N(7) bond length is 2.13 Å. In the third Ag site, Ag(3) is bonded in a linear geometry to one N(9) and one Cl(1) atom. The Ag(3)-N(9) bond length is 2.14 Å. The Ag(3)-Cl(1) bond length is 2.35 Å. There are thirty-four inequivalent C sites. In the first C site, C(14) is bonded in a distorted single-bond geometry to one C(13), one C(15), and one H(11) atom. The C(14)-C(13) bond length is 1.41 Å. The C(14)-C(15) bond length is 1.38 Å. The C(14)-H(11) bond length is 0.93 Å. In the second C site, C(15) is bonded in a distorted trigonal planar geometry to one C(14), one N(3), and one H(12) atom. The C(15)-N(3) bond length is 1.34 Å. The C(15)-H(12) bond length is 0.93 Å. In the third C site, C(36) is bonded in a distorted bent 120 degrees geometry to one C(31), one N(10), and one N(12) atom. The C(36)-C(31) bond length is 1.47 Å. The C(36)-N(10) bond length is 1.33 Å. The C(36)-N(12) bond length is 1.34 Å. In the fourth C site, C(1) is bonded in a 2-coordinate 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 0.93 Å. In the fifth C site, C(3) is bonded in a trigonal planar geometry to one C(16), one C(2), and one C(4) atom. The C(3)-C(16) bond length is 1.47 Å. The C(3)-C(2) bond length is 1.40 Å. The C(3)-C(4) bond length is 1.38 Å. In the sixth C site, C(4) is bonded in a distorted single-bond 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 0.93 Å. In the seventh C site, C(5) is bonded in a 3-coordinate geometry to one C(4), one N(1), and one H(4) atom. The C(5)-N(1) bond length is 1.31 Å. The C(5)-H(4) bond length is 0.93 Å. In the eighth 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 1.34 Å. The C(6)-H(5) bond length is 0.93 Å. In the ninth C site, C(2) is bonded in a distorted single-bond geometry to one C(3) and one H(2) atom. The C(2)-H(2) bond length is 0.93 Å. In the tenth C site, C(7) is bonded in a distorted single-bond geometry to 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 eleventh C site, C(8) is bonded in a trigonal planar geometry to one C(17), one C(7), and one C(9) atom. The C(8)-C(17) bond length is 1.48 Å. The C(8)-C(9) bond length is 1.38 Å. In the twelfth 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 1.35 Å. The C(10)-H(8) bond length is 0.93 Å. In the thirteenth C site, C(9) is bonded in a distorted single-bond geometry to one C(8) and one H(7) atom. The C(9)-H(7) bond length is 0.93 Å. In the fourteenth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(12), one N(3), and one H(9) atom. The C(11)-C(12) bond length is 1.36 Å. The C(11)-N(3) bond length is 1.32 Å. The C(11)-H(9) bond length is 0.93 Å. In the fifteenth C site, C(12) is bonded in a distorted single-bond geometry to one C(11), one C(13), and one H(10) atom. The C(12)-C(13) bond length is 1.38 Å. The C(12)-H(10) bond length is 0.93 Å. In the sixteenth C site, C(34) is bonded in a distorted bent 120 degrees geometry to one C(21), one N(10), and one N(11) atom. The C(34)-C(21) bond length is 1.49 Å. The C(34)-N(10) bond length is 1.33 Å. The C(34)-N(11) bond length is 1.34 Å. In the seventeenth 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(18) bond length is 1.51 Å. In the eighteenth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(3), one N(4), and one N(5) atom. The C(16)-N(4) bond length is 1.34 Å. The C(16)-N(5) bond length is 1.34 Å. In the nineteenth C site, C(17) is bonded in a distorted trigonal planar geometry to one C(8), one N(5), and one N(6) atom. The C(17)-N(5) bond length is 1.32 Å. The C(17)-N(6) bond length is 1.34 Å. In the twentieth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(13), one N(4), and one N(6) atom. The C(18)-N(4) bond length is 1.34 Å. The C(18)-N(6) bond length is 1.32 Å. In the twenty-first C site, C(19) is bonded in a distorted trigonal planar geometry to one C(20), one N(7), and one H(13) atom. The C(19)-C(20) bond length is 1.36 Å. The C(19)-N(7) bond length is 1.35 Å. The C(19)-H(13) bond length is 0.93 Å. In the twenty-second C site, C(20) is bonded in a distorted single-bond geometry to one C(19), one C(21), and one H(14) atom. The C(20)-C(21) bond length is 1.36 Å. The C(20)-H(14) bond length is 0.93 Å. In the twenty-third C site, C(21) is bonded in a trigonal planar geometry to one C(20), one C(22), and one C(34) atom. The C(21)-C(22) bond length is 1.40 Å. In the twenty-fourth C site, C(22) is bonded in a distorted single-bond geometry to one C(21) and one H(15) atom. The C(22)-H(15) bond length is 0.93 Å. In the twenty-fifth C site, C(23) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(16) atom. The C(23)-N(7) bond length is 1.33 Å. The C(23)-H(16) bond length is 0.93 Å. In the twenty-sixth C site, C(25) is bonded in a distorted single-bond geometry to one C(26) and one H(18) atom. The C(25)-C(26) bond length is 1.40 Å. The C(25)-H(18) bond length is 0.93 Å. In the twenty-seventh C site, C(26) is bonded in a trigonal planar geometry to one C(25), one C(27), and one C(35) atom. The C(26)-C(27) bond length is 1.34 Å. The C(26)-C(35) bond length is 1.53 Å. In the twenty-eighth C site, C(27) is bonded in a distorted single-bond geometry to one C(26) and one H(19) atom. The C(27)-H(19) bond length is 0.93 Å. In the twenty-ninth C site, C(29) is bonded in a distorted bent 120 degrees geometry to one N(9) and one H(21) atom. The C(29)-N(9) bond length is 1.34 Å. The C(29)-H(21) bond length is 0.93 Å. In the thirtieth C site, C(30) is bonded in a distorted single-bond geometry to one C(31) and one H(22) atom. The C(30)-C(31) bond length is 1.39 Å. The C(30)-H(22) bond length is 0.93 Å. In the thirty-first C site, C(31) is bonded in a trigonal planar geometry to one C(30), one C(32), and one C(36) atom. The C(31)-C(32) bond length is 1.40 Å. In the thirty-second C site, C(32) is bonded in a distorted single-bond geometry to one C(31) and one H(23) atom. The C(32)-H(23) bond length is 0.93 Å. In the thirty-third C site, C(33) is bonded in a distorted bent 120 degrees geometry to one N(9) and one H(24) atom. The C(33)-N(9) bond length is 1.33 Å. The C(33)-H(24) bond length is 0.93 Å. In the thirty-fourth C site, C(35) is bonded in a distorted bent 120 degrees geometry to one C(26), one N(11), and one N(12) atom. The C(35)-N(11) bond length is 1.33 Å. The C(35)-N(12) bond length is 1.32 Å. There are eleven inequivalent N sites. In the first N site, N(10) is bonded in a bent 120 degrees geometry to one C(34) and one C(36) atom. In the second N site, N(11) is bonded in a bent 120 degrees geometry to one C(34) and one C(35) atom. In the third N site, N(12) is bonded in a bent 120 degrees geometry to one C(35) and one C(36) atom. In the fourth N site, N(9) is bonded in a trigonal planar geometry to one Ag(3), one C(29), and one C(33) atom. In the fifth 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 sixth N site, N(3) is bonded in a trigonal planar geometry to one Ag(2), one C(11), and one C(15) atom. In the seventh N site, N(2) is bonded in a trigonal planar geometry to one Ag(1), one C(10), and one C(6) atom. In the eighth N site, N(4) is bonded in a bent 120 degrees geometry to one C(16) and one C(18) atom. In the ninth N site, N(5) is bonded in a bent 120 degrees geometry to one C(16) and one C(17) atom. In the tenth N site, N(6) is bonded in a bent 120 degrees geometry to one C(17) and one C(18) atom. In the eleventh N site, N(7) is bonded in a trigonal planar geometry to one Ag(2), one C(19), and one C(23) atom. There are twenty-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. 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(6) is bonded in a single-bond geometry to one C(7) 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(10) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(11) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(12) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(14) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(15) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(19) 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(22) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(23) 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(27) atom. In the nineteenth H site, H(21) is bonded in a single-bond geometry to one C(29) atom. In the twentieth H site, H(22) is bonded in a single-bond geometry to one C(30) atom. In the twenty-first H site, H(23) is bonded in a single-bond geometry to one C(32) atom. In the twenty-second H site, H(24) is bonded in a single-bond geometry to one C(33) atom. Cl(1) is bonded in a water-like geometry to one Ag(1) and one Ag(3) atom. Linkers: 16 n1ccc(cc1)C1=NC(=[N]=C([N]1)c1ccncc1)c1ccncc1. Metal clusters: 8 Cl[Ag].[Ag] ,8 [Ag]. The MOF has largest included sphere 8.52 A, density 1.30 g/cm3, surface area 3931.68 m2/g, accessible volume 0.36 cm3/g

VIWLEU_clean

Sm2Cu2H5(C5O4)5 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 4-coordinate geometry to one O(1), one O(12), one O(15), and one O(9) atom. The Sm(1)-O(1) bond length is 2.39 Å. The Sm(1)-O(12) bond length is 2.50 Å. The Sm(1)-O(15) bond length is 2.37 Å. The Sm(1)-O(9) bond length is 2.54 Å. In the second Sm site, Sm(2) is bonded in a distorted pentagonal planar geometry to one O(13), one O(16), one O(17), one O(4), and one O(7) atom. The Sm(2)-O(13) bond length is 2.59 Å. The Sm(2)-O(16) bond length is 2.38 Å. The Sm(2)-O(17) bond length is 2.51 Å. The Sm(2)-O(4) bond length is 2.40 Å. The Sm(2)-O(7) bond length is 2.38 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(14), one O(19), and one O(6) atom. The Cu(1)-O(14) bond length is 1.99 Å. The Cu(1)-O(19) bond length is 1.96 Å. The Cu(1)-O(6) bond length is 1.95 Å. In the second Cu site, Cu(2) is bonded in a 2-coordinate geometry to one O(11) and one O(18) atom. The Cu(2)-O(11) bond length is 1.98 Å. The Cu(2)-O(18) bond length is 1.96 Å. There are twenty-five inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(25), and one C(8) atom. The C(1)-C(2) bond length is 1.40 Å. The C(1)-C(25) bond length is 1.51 Å. The C(1)-C(8) 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(11), and one C(6) atom. The C(2)-C(11) bond length is 1.50 Å. The C(2)-C(6) bond length is 1.39 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(15), one C(21), and one C(6) atom. The C(3)-C(15) bond length is 1.40 Å. The C(3)-C(21) bond length is 1.50 Å. The C(3)-C(6) bond length is 1.40 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(10), and one O(14) atom. The C(4)-C(14) bond length is 1.49 Å. The C(4)-O(10) bond length is 1.25 Å. The C(4)-O(14) bond length is 1.26 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(16), one O(3), and one O(4) atom. The C(5)-C(16) bond length is 1.48 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 single-bond geometry to one C(2), one C(3), and one H(5) atom. The C(6)-H(5) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(15), one O(15), and one O(6) atom. The C(7)-C(15) bond length is 1.49 Å. The C(7)-O(15) bond length is 1.25 Å. The C(7)-O(6) bond length is 1.27 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(1), one C(15), and one H(4) atom. The C(8)-C(15) bond length is 1.40 Å. The C(8)-H(4) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a single-bond geometry to one C(14), one C(18), and one H(3) atom. The C(9)-C(14) bond length is 1.39 Å. The C(9)-C(18) bond length is 1.39 Å. The C(9)-H(3) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(17), one O(2), and one O(7) atom. The C(10)-C(17) bond length is 1.49 Å. The C(10)-O(2) bond length is 1.27 Å. The C(10)-O(7) 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(2), one O(1), and one O(19) atom. The C(11)-O(1) bond length is 1.26 Å. The C(11)-O(19) bond length is 1.26 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(18), one O(16), and one O(18) atom. The C(12)-C(18) bond length is 1.51 Å. The C(12)-O(16) bond length is 1.25 Å. The C(12)-O(18) bond length is 1.25 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(16), one C(24), and one H(1) atom. The C(13)-C(16) bond length is 1.40 Å. The C(13)-C(24) bond length is 1.37 Å. The C(13)-H(1) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(17), one C(4), and one C(9) atom. The C(14)-C(17) bond length is 1.41 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(3), one C(7), and one C(8) atom. In the sixteenth C site, C(16) is bonded in a trigonal planar geometry to one C(13), one C(24), and one C(5) atom. The C(16)-C(24) bond length is 1.41 Å. In the seventeenth C site, C(17) is bonded in a trigonal planar geometry to one C(10), one C(14), and one C(22) atom. The C(17)-C(22) bond length is 1.40 Å. In the eighteenth C site, C(18) is bonded in a trigonal planar geometry to one C(12), one C(20), and one C(9) atom. The C(18)-C(20) bond length is 1.39 Å. In the nineteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one C(20), one O(12), and one O(9) atom. The C(19)-C(20) bond length is 1.50 Å. The C(19)-O(12) bond length is 1.27 Å. The C(19)-O(9) bond length is 1.25 Å. In the twentieth C site, C(20) is bonded in a trigonal planar geometry to one C(18), one C(19), and one C(22) atom. The C(20)-C(22) bond length is 1.39 Å. In the twenty-first C site, C(21) is bonded in a bent 120 degrees geometry to one C(3), one O(13), and one O(17) atom. The C(21)-O(13) bond length is 1.25 Å. The C(21)-O(17) bond length is 1.26 Å. In the twenty-second C site, C(22) is bonded in a distorted single-bond geometry to one C(17), one C(20), and one H(2) atom. The C(22)-H(2) bond length is 0.93 Å. In the twenty-third C site, C(23) is bonded in a distorted bent 120 degrees geometry to one C(24), one O(5), and one O(8) atom. The C(23)-C(24) bond length is 1.51 Å. The C(23)-O(5) bond length is 1.27 Å. The C(23)-O(8) bond length is 1.26 Å. In the twenty-fourth C site, C(24) is bonded in a trigonal planar geometry to one C(13), one C(16), and one C(23) atom. In the twenty-fifth C site, C(25) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(11), and one O(20) atom. The C(25)-O(11) bond length is 1.26 Å. The C(25)-O(20) bond length is 1.23 Å. There are five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(13) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(22) 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(8) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(6) atom. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Sm(1) and one C(11) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(10) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(5) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Sm(2) and one C(5) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one C(23) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(7) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Sm(2) and one C(10) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one C(23) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one Sm(1) and one C(19) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one C(4) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(25) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one Sm(1) and one C(19) atom. In the thirteenth O site, O(13) is bonded in a single-bond geometry to one Sm(2) and one C(21) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(4) atom. In the fifteenth O site, O(15) is bonded in a distorted single-bond geometry to one Sm(1) and one C(7) atom. In the sixteenth O site, O(16) is bonded in a distorted linear geometry to one Sm(2) and one C(12) atom. In the seventeenth O site, O(17) is bonded in a distorted single-bond geometry to one Sm(2) and one C(21) atom. In the eighteenth O site, O(18) is bonded in a distorted single-bond geometry to one Cu(2) and one C(12) atom. In the nineteenth O site, O(19) is bonded in a distorted water-like geometry to one Cu(1) and one C(11) atom. In the twentieth O site, O(20) is bonded in a single-bond geometry to one C(25) atom. Linkers: 2 [O]C(=O)c1cc([C]=O)c(C([O])=O)cc1[C]=O ,8 [O]C(=O)c1cc(C([O])=O)c(C([O])=O)cc1C([O])=O. Metal clusters: 4 O=[C]O[Cu]1O[C]O[Sm]2(O[C]O1)O[C]O2 ,4 O=[C]O[Cu]1O[C]O[Sm]2(O[C]=O)(O[C]O1)O[C]O2. The MOF has largest included sphere 6.55 A, density 1.44 g/cm3, surface area 3109.53 m2/g, accessible volume 0.39 cm3/g

DUCGEO_clean

CuH24(C2N)12 is Indium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four CuH24(C2N)12 clusters. Cu(1) is bonded in a rectangular see-saw-like geometry to one N(1), one N(10), one N(4), and one N(7) atom. The Cu(1)-N(1) bond length is 2.00 Å. The Cu(1)-N(10) bond length is 2.00 Å. The Cu(1)-N(4) bond length is 2.02 Å. The Cu(1)-N(7) bond length is 1.99 Å. There are twenty-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 1.32 Å. The C(1)-N(3) bond length is 1.31 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 1.35 Å. The C(2)-N(2) bond length is 1.30 Å. The C(2)-H(2) bond length is 0.93 Å. In the third C site, C(3) is bonded in a 3-coordinate geometry to one C(4), one N(3), one H(3), and one H(4) atom. The C(3)-C(4) bond length is 1.50 Å. The C(3)-N(3) bond length is 1.47 Å. The C(3)-H(3) bond length is 0.97 Å. The C(3)-H(4) bond length is 0.97 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(9) atom. The C(4)-C(5) bond length is 1.39 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(4) and one H(5) atom. The C(5)-H(5) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(7) and one H(6) atom. The C(6)-C(7) bond length is 1.37 Å. The C(6)-H(6) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(10), one C(6), and one C(8) atom. The C(7)-C(10) bond length is 1.50 Å. The C(7)-C(8) bond length is 1.38 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(7) and one H(7) atom. The C(8)-H(7) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(4) and one H(8) atom. The C(9)-H(8) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a 3-coordinate geometry to one C(7); one N(6); and two equivalent H(9,10) atoms. The C(10)-N(6) bond length is 1.48 Å. Both C(10)-H(9,10) bond lengths are 0.97 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one N(4), one N(5), and one H(11) atom. The C(11)-N(4) bond length is 1.35 Å. The C(11)-N(5) bond length is 1.32 Å. The C(11)-H(11) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one N(4), one N(6), and one H(12) atom. The C(12)-N(4) bond length is 1.33 Å. The C(12)-N(6) bond length is 1.32 Å. The C(12)-H(12) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one N(7), one N(8), and one H(13) atom. The C(13)-N(7) bond length is 1.36 Å. The C(13)-N(8) bond length is 1.31 Å. The C(13)-H(13) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one N(7), one N(9), and one H(14) atom. The C(14)-N(7) bond length is 1.33 Å. The C(14)-N(9) bond length is 1.32 Å. The C(14)-H(14) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a 3-coordinate geometry to one C(16); one N(9); and two equivalent H(15,16) atoms. The C(15)-C(16) bond length is 1.50 Å. The C(15)-N(9) bond length is 1.48 Å. Both C(15)-H(15,16) bond lengths are 0.97 Å. In the sixteenth C site, C(16) is bonded in a trigonal planar geometry to one C(15), one C(17), and one C(21) atom. The C(16)-C(17) bond length is 1.37 Å. The C(16)-C(21) bond length is 1.37 Å. In the seventeenth C site, C(17) is bonded in a distorted single-bond geometry to one C(16) and one H(17) atom. The C(17)-H(17) bond length is 0.93 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(19) and one H(18,19) atom. The C(18)-C(19) bond length is 1.36 Å. The C(18)-H(18,19) bond length is 0.93 Å. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one C(18), one C(20), and one C(22) atom. The C(19)-C(20) bond length is 1.37 Å. The C(19)-C(22) bond length is 1.51 Å. In the twentieth C site, C(20) is bonded in a distorted single-bond geometry to one C(19) and one H(18,19) atom. The C(20)-H(18,19) bond length is 0.93 Å. In the twenty-first C site, C(21) is bonded in a distorted single-bond geometry to one C(16) and one H(20) atom. The C(21)-H(20) bond length is 0.93 Å. In the twenty-second C site, C(22) is bonded in a 3-coordinate geometry to one C(19), one N(12), one H(21), and one H(22) atom. The C(22)-N(12) bond length is 1.48 Å. The C(22)-H(21) bond length is 0.97 Å. The C(22)-H(22) bond length is 0.97 Å. In the twenty-third C site, C(23) is bonded in a trigonal planar geometry to one N(10), one N(12), and one H(23) atom. The C(23)-N(10) bond length is 1.31 Å. The C(23)-N(12) bond length is 1.32 Å. The C(23)-H(23) bond length is 0.93 Å. In the twenty-fourth C site, C(24) is bonded in a trigonal planar geometry to one N(10), one N(11), and one H(24) atom. The C(24)-N(10) bond length is 1.33 Å. The C(24)-N(11) bond length is 1.33 Å. The C(24)-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 Cu(1), one C(1), and one C(2) atom. In the second N site, N(2) is bonded in a distorted water-like geometry to one C(2) and one N(3) atom. The N(2)-N(3) bond length is 1.35 Å. In the third N site, N(3) is bonded in a 3-coordinate geometry to one C(1), one C(3), and one N(2) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(11), and one C(12) atom. In the fifth N site, N(5) is bonded in a distorted water-like geometry to one C(11) and one N(6) atom. The N(5)-N(6) bond length is 1.36 Å. In the sixth N site, N(6) is bonded in a distorted bent 120 degrees geometry to one C(10), one C(12), and one N(5) atom. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one Cu(1), one C(13), and one C(14) atom. In the eighth N site, N(8) is bonded in a distorted water-like geometry to one C(13) and one N(9) atom. The N(8)-N(9) bond length is 1.35 Å. In the ninth N site, N(9) is bonded in a 3-coordinate geometry to one C(14), one C(15), and one N(8) atom. In the tenth N site, N(10) is bonded in a trigonal planar geometry to one Cu(1), one C(23), and one C(24) atom. In the eleventh N site, N(11) is bonded in a water-like geometry to one C(24) and one N(12) atom. The N(11)-N(12) bond length is 1.33 Å. In the twelfth N site, N(12) is bonded in a distorted trigonal planar geometry to one C(22), one C(23), and one N(11) atom. There are twenty-one 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(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(6) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(8) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(9) atom. In the ninth H site, H(9,10) is bonded in a single-bond geometry to one C(10) atom. In the tenth H site, H(11) is bonded in a single-bond geometry to one C(11) atom. In the eleventh H site, H(12) is bonded in a single-bond geometry to one C(12) atom. In the twelfth H site, H(13) is bonded in a single-bond geometry to one C(13) atom. In the thirteenth H site, H(14) is bonded in a single-bond geometry to one C(14) atom. In the fourteenth H site, H(15,16) is bonded in a single-bond geometry to one C(15) atom. In the fifteenth H site, H(17) is bonded in a single-bond geometry to one C(17) atom. In the sixteenth H site, H(18,19) is bonded in a single-bond geometry to one C(18) atom. In the seventeenth H site, H(20) is bonded in a single-bond geometry to one C(21) atom. In the eighteenth H site, H(21) is bonded in a single-bond geometry to one C(22) atom. In the nineteenth H site, H(22) is bonded in a single-bond geometry to one C(22) atom. In the twentieth H site, H(23) is bonded in a single-bond geometry to one C(23) atom. In the twenty-first H site, H(24) is bonded in a single-bond geometry to one C(24) atom. Linkers: 5 [CH]1N=C[N]N1Cc1ccc(Cn2cncn2)cc1 ,1 c1ncn(Cc2ccc(Cn3cncn3)cc2)n1 ,2 [CH]1N=C[N]N1Cc1ccc(CN2[CH]N=C[N]2)cc1. Metal clusters: 4 [Cu]. The MOF has largest included sphere 6.90 A, density 0.98 g/cm3, surface area 5282.38 m2/g, accessible volume 0.48 cm3/g

PEJFOA_clean

Ga5P5(CO12)2 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form GaO6 octahedra 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 Ga(1)-O(1) bond length is 2.05 Å. The Ga(1)-O(2) bond length is 2.03 Å. The Ga(1)-O(3) bond length is 1.91 Å. The Ga(1)-O(4) bond length is 1.95 Å. The Ga(1)-O(5) bond length is 1.93 Å. The Ga(1)-O(7) bond length is 1.91 Å. In the second Ga site, Ga(2) is bonded to one O(10), one O(6), one O(8), and one O(9) atom to form GaO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. The Ga(2)-O(10) bond length is 1.79 Å. The Ga(2)-O(6) bond length is 1.81 Å. The Ga(2)-O(8) bond length is 1.82 Å. The Ga(2)-O(9) bond length is 1.81 Å. In the third Ga site, Ga(3) is bonded in a distorted T-shaped geometry to one O(12) and two equivalent O(11) atoms. The Ga(3)-O(12) bond length is 1.85 Å. Both Ga(3)-O(11) bond lengths are 1.91 Å. 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 1.23 Å. The C(1)-O(2) bond length is 1.26 Å. There are three inequivalent P sites. In the first P site, P(1) 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)O6 octahedra and corners with two equivalent Ga(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-44°. The P(1)-O(5) bond length is 1.53 Å. The P(1)-O(6) bond length is 1.54 Å. The P(1)-O(7) bond length is 1.52 Å. The P(1)-O(8) bond length is 1.54 Å. In the second P site, P(2) is bonded to one O(10), one O(11), one O(4), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Ga(1)O6 octahedra and corners with two equivalent Ga(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. The P(2)-O(10) bond length is 1.56 Å. The P(2)-O(11) bond length is 1.51 Å. The P(2)-O(4) bond length is 1.49 Å. The P(2)-O(9) bond length is 1.57 Å. In the third P site, P(3) is bonded to one O(12), one O(13), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with two equivalent Ga(1)O6 octahedra. The corner-sharing octahedral tilt angles are 37°. The P(3)-O(12) bond length is 1.48 Å. The P(3)-O(13) bond length is 1.58 Å. Both P(3)-O(3) bond lengths are 1.51 Å. There are thirteen inequivalent O sites. In the first O site, O(12) is bonded in a distorted single-bond geometry to one Ga(3) and one P(3) atom. In the second O site, O(13) is bonded in a single-bond geometry to one P(3) atom. In the third O site, O(1) is bonded in a bent 120 degrees geometry to one Ga(1) and one C(1) atom. In the fourth O site, O(2) is bonded in a bent 120 degrees geometry to one Ga(1) and one C(1) atom. In the fifth O site, O(3) is bonded in a bent 150 degrees geometry to one Ga(1) and one P(3) atom. In the sixth O site, O(4) is bonded in a bent 150 degrees geometry to one Ga(1) and one P(2) atom. In the seventh O site, O(5) is bonded in a bent 150 degrees geometry to one Ga(1) and one P(1) atom. In the eighth O site, O(6) is bonded in a bent 120 degrees geometry to one Ga(2) and one P(1) atom. In the ninth O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Ga(1) and one P(1) atom. In the tenth O site, O(8) is bonded in a bent 120 degrees geometry to one Ga(2) and one P(1) atom. In the eleventh O site, O(9) is bonded in a bent 120 degrees geometry to one Ga(2) and one P(2) atom. In the twelfth O site, O(10) is bonded in a bent 150 degrees geometry to one Ga(2) and one P(2) atom. In the thirteenth O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Ga(3) and one P(2) atom. Linkers: 2 [O]C(=O)C([O])=O. Metal clusters: 20 [Ga]. The MOF has largest included sphere 4.64 A, density 2.21 g/cm3, surface area 2312.04 m2/g, accessible volume 0.21 cm3/g

KEFFEI01_clean

DyH4(CO2)4 crystallizes in the orthorhombic C222_1 space group. Dy(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 Dy(1)-O(1) bond lengths are 2.30 Å. Both Dy(1)-O(2) bond lengths are 2.43 Å. Both Dy(1)-O(3) bond lengths are 2.35 Å. Both Dy(1)-O(4) bond lengths are 2.41 Å. There are three inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one H(1), one O(3), and one O(4) atom. The C(1)-H(1) bond length is 0.93 Å. The C(1)-O(3) bond length is 1.25 Å. The C(1)-O(4) bond length is 1.23 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 1.24 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one H(3) and two equivalent O(2) atoms. The C(3)-H(3) bond length is 0.93 Å. Both C(3)-O(2) bond lengths are 1.24 Å. 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(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Dy(1) and one C(2) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Dy(1) and one C(3) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Dy(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Dy(1) and one C(1) atom. Linkers: 14 [O]C=O. Metal clusters: 4 [Dy]. The MOF has largest included sphere 3.98 A, density 2.17 g/cm3, surface area 2515.97 m2/g, accessible volume 0.21 cm3/g

GOPTIQ_clean

NiH28(C7N2)4 is Indium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four NiH28(C7N2)4 clusters. Ni(1) is bonded in a rectangular see-saw-like geometry to one N(1), one N(4), one N(5), and one N(7) atom. The Ni(1)-N(1) bond length is 2.10 Å. The Ni(1)-N(4) bond length is 2.08 Å. The Ni(1)-N(5) bond length is 2.08 Å. The Ni(1)-N(7) bond length is 2.09 Å. There are twenty-eight inequivalent C sites. In the first C site, C(13) is bonded in a trigonal non-coplanar geometry to one C(12) and three equivalent H(11,12,13) atoms. The C(13)-C(12) bond length is 1.50 Å. All C(13)-H(11,12,13) bond lengths are 0.96 Å. In the second C site, C(15) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(15) atom. The C(15)-N(3) bond length is 1.34 Å. The C(15)-N(4) bond length is 1.31 Å. The C(15)-H(15) bond length is 0.93 Å. In the third C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(17), one N(3), and one H(16) atom. The C(16)-C(17) bond length is 1.34 Å. The C(16)-N(3) bond length is 1.37 Å. The C(16)-H(16) bond length is 0.93 Å. In the fourth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(16), one N(4), and one H(17) atom. The C(17)-N(4) bond length is 1.37 Å. The C(17)-H(17) bond length is 0.93 Å. In the fifth C site, C(19) is bonded in a distorted single-bond geometry to one C(20) and one N(3) atom. The C(19)-C(20) bond length is 1.38 Å. The C(19)-N(3) bond length is 1.44 Å. In the sixth C site, C(20) is bonded in a trigonal planar geometry to one C(19), one C(21), and one C(25) atom. The C(20)-C(21) bond length is 1.39 Å. The C(20)-C(25) bond length is 1.51 Å. In the seventh C site, C(21) is bonded in a distorted single-bond geometry to one C(20) and one H(19) atom. The C(21)-H(19) bond length is 0.93 Å. In the eighth C site, C(25) is bonded in a trigonal non-coplanar geometry to one C(20) and three equivalent H(23,24,25) atoms. All C(25)-H(23,24,25) bond lengths are 0.96 Å. In the ninth C site, C(26) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(26) atom. The C(26)-N(1) bond length is 1.31 Å. The C(26)-N(2) bond length is 1.33 Å. The C(26)-H(26) bond length is 0.93 Å. In the tenth C site, C(27) is bonded in a 2-coordinate geometry to one C(28), one N(2), and one H(27) atom. The C(27)-C(28) bond length is 1.35 Å. The C(27)-N(2) bond length is 1.36 Å. The C(27)-H(27) bond length is 0.93 Å. In the eleventh C site, C(28) is bonded in a 3-coordinate geometry to one C(27), one N(1), and one H(28) atom. The C(28)-N(1) bond length is 1.36 Å. The C(28)-H(28) bond length is 0.93 Å. In the twelfth C site, C(18) is bonded in a distorted single-bond geometry to one C(23) and one H(18) atom. The C(18)-C(23) bond length is 1.39 Å. The C(18)-H(18) bond length is 0.93 Å. In the thirteenth C site, C(22) is bonded in a distorted single-bond geometry to one C(23) and one N(2) atom. The C(22)-C(23) bond length is 1.39 Å. The C(22)-N(2) bond length is 1.44 Å. In the fourteenth C site, C(14) is bonded in a single-bond geometry to one C(12) and one H(14) atom. The C(14)-C(12) bond length is 1.40 Å. The C(14)-H(14) bond length is 0.93 Å. In the fifteenth C site, C(23) is bonded in a trigonal planar geometry to one C(18), one C(22), and one C(24) atom. The C(23)-C(24) bond length is 1.51 Å. In the sixteenth C site, C(24) is bonded in a trigonal non-coplanar geometry to one C(23); one H(22); and two equivalent H(20,21) atoms. The C(24)-H(22) bond length is 0.96 Å. Both C(24)-H(20,21) bond lengths are 0.96 Å. In the seventeenth C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(1) atom. The C(1)-N(6) bond length is 1.37 Å. The C(1)-H(1) bond length is 0.93 Å. In the eighteenth C site, C(2) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(2,8) atom. The C(2)-N(5) bond length is 1.38 Å. The C(2)-H(2,8) bond length is 0.93 Å. In the nineteenth C site, C(3) is bonded in a trigonal planar geometry to one N(5), one N(6), and one H(3) atom. The C(3)-N(5) bond length is 1.31 Å. The C(3)-N(6) bond length is 1.34 Å. The C(3)-H(3) bond length is 0.93 Å. In the twentieth C site, C(4) is bonded in a distorted single-bond geometry to one C(6) and one N(6) atom. The C(4)-C(6) bond length is 1.38 Å. The C(4)-N(6) bond length is 1.43 Å. In the twenty-first 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 1.39 Å. The C(5)-H(4) bond length is 0.93 Å. In the twenty-second C site, C(6) is bonded in a trigonal planar geometry to one C(4), one C(5), and one C(7) atom. The C(6)-C(7) bond length is 1.49 Å. In the twenty-third C site, C(7) is bonded in a trigonal non-coplanar geometry to one C(6), one H(5), one H(6), and one H(7) atom. The C(7)-H(5) bond length is 0.96 Å. The C(7)-H(6) bond length is 0.96 Å. The C(7)-H(7) bond length is 0.96 Å. In the twenty-fourth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(2,8) atom. The C(8)-N(7) bond length is 1.36 Å. The C(8)-H(2,8) bond length is 0.93 Å. In the twenty-fifth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(9) atom. The C(9)-N(8) bond length is 1.36 Å. The C(9)-H(9) bond length is 0.93 Å. In the twenty-sixth C site, C(10) is bonded in a trigonal planar geometry to one N(7), one N(8), and one H(10) atom. The C(10)-N(7) bond length is 1.31 Å. The C(10)-N(8) bond length is 1.34 Å. The C(10)-H(10) bond length is 0.93 Å. In the twenty-seventh C site, C(11) is bonded in a distorted single-bond geometry to one C(12) and one N(8) atom. The C(11)-C(12) bond length is 1.38 Å. The C(11)-N(8) bond length is 1.44 Å. In the twenty-eighth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(14) atom. There are eight inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Ni(1), one C(26), and one C(28) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(22), one C(26), and one C(27) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one C(15), one C(16), and one C(19) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Ni(1), one C(15), and one C(17) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Ni(1), one C(2), and one C(3) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one Ni(1), one C(10), and one C(8) atom. In the eighth N site, N(8) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(9) atom. There are twenty-two inequivalent H sites. In the first H site, H(2,8) is bonded in a single-bond geometry to one C(2) 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(1) is bonded in a single-bond geometry to one C(1) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(9) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(10) is bonded in a single-bond geometry to one C(10) atom. In the seventh H site, H(6) is bonded in a single-bond geometry to one C(7) atom. In the eighth H site, H(7) is bonded in a single-bond geometry to one C(7) atom. In the ninth H site, H(11,12,13) is bonded in a single-bond geometry to one C(13) atom. In the tenth H site, H(15) is bonded in a single-bond geometry to one C(15) atom. In the eleventh H site, H(16) is bonded in a single-bond geometry to one C(16) atom. In the twelfth H site, H(17) is bonded in a single-bond geometry to one C(17) atom. In the thirteenth H site, H(19) is bonded in a single-bond geometry to one C(21) atom. In the fourteenth H site, H(18) is bonded in a single-bond geometry to one C(18) atom. In the fifteenth H site, H(23,24,25) is bonded in a single-bond geometry to one C(25) atom. In the sixteenth H site, H(20,21) is bonded in a single-bond geometry to one C(24) atom. In the seventeenth H site, H(22) is bonded in a single-bond geometry to one C(24) atom. In the eighteenth H site, H(26) is bonded in a single-bond geometry to one C(26) atom. In the nineteenth H site, H(27) is bonded in a single-bond geometry to one C(27) atom. In the twentieth H site, H(28) is bonded in a single-bond geometry to one C(28) atom. In the twenty-first H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the twenty-second H site, H(14) is bonded in a single-bond geometry to one C(14) atom. Linkers: 8 Cc1cc(-n2ccnc2)c(C)cc1-n1ccnc1. Metal clusters: 4 [Ni]. The MOF has largest included sphere 6.69 A, density 0.77 g/cm3, surface area 5372.92 m2/g, accessible volume 0.69 cm3/g

DIYKED_clean

CdC18H10(N3O5)2 crystallizes in the orthorhombic Cmme space group. Cd(1) is bonded in a distorted pentagonal pyramidal geometry to two equivalent N(1), two equivalent O(2), and two equivalent O(4) atoms. Both Cd(1)-N(1) bond lengths are 2.28 Å. Both Cd(1)-O(2) bond lengths are 2.37 Å. Both Cd(1)-O(4) bond lengths are 2.32 Å. There are eleven 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 1.37 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 distorted single-bond geometry to one C(1), one C(3), and one H(2) atom. The C(2)-C(3) bond length is 1.35 Å. The C(2)-H(2) bond length is 0.95 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(2), one C(4), and one N(2) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-N(2) bond length is 1.46 Å. In the fourth 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 fifth 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 1.35 Å. The C(5)-H(4) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(7), one C(9), and one H(5) atom. The C(6)-C(7) bond length is 1.39 Å. The C(6)-C(9) bond length is 1.35 Å. The C(6)-H(5) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(10), one C(6), and one N(3) atom. The C(7)-C(10) bond length is 1.38 Å. The C(7)-N(3) bond length is 1.39 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(9) and two equivalent O(2) atoms. The C(8)-C(9) bond length is 1.50 Å. Both C(8)-O(2) bond lengths are 1.25 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(8) and two equivalent C(6) atoms. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(11) and two equivalent C(7) atoms. The C(10)-C(11) bond length is 1.52 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(10) and two equivalent O(4) atoms. Both C(11)-O(4) bond lengths are 1.22 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(5) atom. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one C(3) and one N(2) atom. The N(2)-N(2) bond length is 1.20 Å. In the third N site, N(3) is bonded in a tetrahedral geometry to one C(7), one O(3), and two equivalent O(1) atoms. The N(3)-O(3) bond length is 1.17 Å. Both N(3)-O(1) bond lengths are 1.30 Å. There are five 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. There are four inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one N(3) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(8) atom. In the third O site, O(3) is bonded in a single-bond geometry to one N(3) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Cd(1) and one C(11) atom. Linkers: 4 [O]C(=O)c1cc(c(c(c1)[N]1([O])OO1)C(=O)[O])[N]1([O])OO1 ,6 c1cc([N][N]c2ccncc2)ccn1. Metal clusters: 4 [Cd]. The MOF has largest included sphere 4.32 A, density 1.65 g/cm3, surface area 3733.71 m2/g, accessible volume 0.19 cm3/g

EFIMOV_clean

NaBe2P2H2O9 crystallizes in the trigonal P-31c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to six equivalent O(3) atoms to form distorted NaO6 pentagonal pyramids that share corners with six equivalent Be(1)O4 tetrahedra and corners with six equivalent P(1)O4 tetrahedra. All Na(1)-O(3) bond lengths are 2.44 Å. In the second Na site, Na(2) is bonded in a 9-coordinate geometry to three equivalent H(1), three equivalent O(3), and three equivalent O(5) atoms. All Na(2)-H(1) bond lengths are 2.51 Å. All Na(2)-O(3) bond lengths are 2.43 Å. All Na(2)-O(5) bond lengths are 2.49 Å. Be(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form BeO4 tetrahedra that share a cornercorner with one Na(1)O6 pentagonal pyramid and corners with four equivalent P(1)O4 tetrahedra. The Be(1)-O(1) bond length is 1.58 Å. The Be(1)-O(2) bond length is 1.64 Å. The Be(1)-O(3) bond length is 1.65 Å. The Be(1)-O(4) bond length is 1.62 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 Na(1)O6 pentagonal pyramid and corners with four equivalent Be(1)O4 tetrahedra. The P(1)-O(1) bond length is 1.51 Å. The P(1)-O(2) bond length is 1.53 Å. The P(1)-O(3) bond length is 1.54 Å. The P(1)-O(4) bond length is 1.51 Å. H(1) is bonded in a single-bond geometry to one Na(2) and one O(5) atom. The H(1)-O(5) bond length is 0.83 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Be(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Be(1) and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Na(1), one Na(2), one Be(1), 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(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to two equivalent Na(2) and two equivalent H(1) atoms. Linkers: 12 [O]P([O])([O])=O ,6 O. Metal clusters: 6 [Na] ,12 [Be]. The MOF has largest included sphere 6.68 A, density 1.77 g/cm3, surface area 1887.31 m2/g, accessible volume 0.21 cm3/g

IVOGUX_clean

Zn2C9N4H2O5 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a trigonal bipyramidal geometry to two equivalent N(2), one O(1), and two equivalent O(2) atoms. Both Zn(1)-N(2) bond lengths are 2.36 Å. The Zn(1)-O(1) bond length is 1.99 Å. Both Zn(1)-O(2) bond lengths are 1.96 Å. In the second Zn site, Zn(2) is bonded in a square co-planar geometry to two equivalent N(1) and two equivalent O(1) atoms. Both Zn(2)-N(1) bond lengths are 2.11 Å. Both Zn(2)-O(1) bond lengths are 2.07 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(3) and two equivalent N(2) atoms. The C(1)-C(3) bond length is 1.49 Å. Both C(1)-N(2) bond lengths are 1.33 Å. In the second C site, C(2) is bonded in a bent 120 degrees geometry to two equivalent C(5) atoms. Both C(2)-C(5) bond lengths are 1.39 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(1) and two equivalent C(6) atoms. Both C(3)-C(6) bond lengths are 1.39 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(2), and one O(3) atom. The C(4)-C(5) bond length is 1.50 Å. The C(4)-O(2) bond length is 1.25 Å. The C(4)-O(3) bond length is 1.26 Å. In the fifth 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 1.40 Å. In the sixth C site, C(6) is bonded in a single-bond geometry to one C(3), one C(5), and one H(1) atom. The C(6)-H(1) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Zn(2), one N(1), and one N(2) atom. The N(1)-N(1) bond length is 1.29 Å. The N(1)-N(2) bond length is 1.33 Å. In the second N site, N(2) is bonded in a 3-coordinate geometry to one Zn(1), one C(1), and one N(1) atom. H(1) is bonded in a single-bond geometry to one C(6) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Zn(1) and two equivalent Zn(2) atoms. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(4) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(4) atom. Linkers: 4 [O]C(=O)c1[c]c(C([O])=O)cc(C2=NN=N[N]2)c1. Metal clusters: 8 [Zn]. The MOF has largest included sphere 5.25 A, density 1.49 g/cm3, surface area 3289.79 m2/g, accessible volume 0.38 cm3/g

NAHHAI_clean

Cd2C9N4H3O5 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a distorted octahedral geometry to two equivalent N(1), one O(1), one O(3), one O(4), and one O(5) atom. Both Cd(1)-N(1) bond lengths are 2.50 Å. The Cd(1)-O(1) bond length is 2.19 Å. The Cd(1)-O(3) bond length is 2.55 Å. The Cd(1)-O(4) bond length is 2.18 Å. The Cd(1)-O(5) bond length is 2.24 Å. In the second Cd site, Cd(2) is bonded in a square co-planar geometry to two equivalent N(2) and two equivalent O(5) atoms. Both Cd(2)-N(2) bond lengths are 2.31 Å. Both Cd(2)-O(5) bond lengths are 2.23 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(2) atom. The C(1)-C(2) bond length is 1.53 Å. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.21 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 1.36 Å. The C(2)-C(7) bond length is 1.42 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(1) atom. The C(3)-C(4) bond length is 1.42 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(9) atom. The C(4)-C(5) bond length is 1.34 Å. The C(4)-C(9) bond length is 1.49 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 1.43 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(8) atom. The C(6)-C(7) bond length is 1.33 Å. The C(6)-C(8) bond length is 1.54 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar 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 distorted bent 120 degrees geometry to one C(6), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.29 Å. The C(8)-O(4) bond length is 1.26 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(4) and two equivalent N(1) atoms. Both C(9)-N(1) bond lengths are 1.35 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Cd(1), one C(9), and one N(2) atom. The N(1)-N(2) bond length is 1.31 Å. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Cd(2), one N(1), and one N(2) atom. The N(2)-N(2) bond length is 1.33 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(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Cd(1) and one C(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Cd(1) and one C(8) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one Cd(1) and one C(8) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Cd(1) and two equivalent Cd(2) atoms. Linkers: 2 [O]C(=O)c1cc(C([O])=O)cc(C2=NN=N[N]2)c1. Metal clusters: 4 [Cd]. The MOF has largest included sphere 6.03 A, density 1.68 g/cm3, surface area 2854.74 m2/g, accessible volume 0.32 cm3/g

XEVHEN_clean

Gd2Cd3H48(C6O5)6 crystallizes in the hexagonal P6/mcc space group. Gd(1) is bonded in a 9-coordinate geometry to three equivalent O(3) and six equivalent O(2) atoms. All Gd(1)-O(3) bond lengths are 2.51 Å. All Gd(1)-O(2) bond lengths are 2.41 Å. Cd(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. All Cd(1)-O(1) bond lengths are 2.25 Å. 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(2) atom. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(2) is bonded in a 4-coordinate geometry to one C(3), one H(1), one H(2), and one O(3) atom. The C(2)-C(3) bond length is 1.10 Å. The C(2)-H(1) bond length is 0.97 Å. The C(2)-H(2) bond length is 0.97 Å. The C(2)-O(3) bond length is 1.46 Å. In the third C site, C(3) is bonded in a 2-coordinate geometry to one C(2), one H(3), one H(4), and one O(3) atom. The C(3)-H(3) bond length is 0.98 Å. The C(3)-H(4) bond length is 0.97 Å. The C(3)-O(3) 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 C(2) atom. In the second H site, H(2) is bonded in a distorted water-like geometry to one C(2) and one H(3) atom. The H(2)-H(3) bond length is 0.47 Å. In the third H site, H(3) is bonded in a distorted water-like geometry to one C(3) and one H(2) atom. In the fourth H site, H(4) is bonded in a distorted single-bond geometry to one C(3) atom. There are three inequivalent O sites. In the first O site, O(3) is bonded in a 5-coordinate geometry to one Gd(1), two equivalent C(2), and two equivalent C(3) atoms. In the second O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cd(1) and one C(1) atom. In the third O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Gd(1) and one C(1) atom. Linkers: 4 [CH2][CH2].[O]CCC([O])=O.[O][C]=O ,8 [CH2][CH2].[CH2][CH2].[O].[O][C]=O.[O][C]=O. Metal clusters: 4 [Gd] ,6 [Cd]. The MOF has largest included sphere 7.06 A, density 2.14 g/cm3, surface area 2403.00 m2/g, accessible volume 0.19 cm3/g

VIRVEY_clean

PtZn2C14N2H6(O4Cl)2 crystallizes in the orthorhombic Pna2_1 space group. Pt(1) is bonded in a rectangular see-saw-like geometry to one N(1), one N(2), one Cl(1), and one Cl(2) atom. The Pt(1)-N(1) bond length is 2.04 Å. The Pt(1)-N(2) bond length is 2.02 Å. The Pt(1)-Cl(1) bond length is 2.31 Å. The Pt(1)-Cl(2) bond length is 2.30 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted T-shaped geometry to one O(1), one O(3), and one O(5) atom. The Zn(1)-O(1) bond length is 2.02 Å. The Zn(1)-O(3) bond length is 2.11 Å. The Zn(1)-O(5) bond length is 2.14 Å. In the second Zn site, Zn(2) is bonded in a 6-coordinate geometry to one O(2), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. The Zn(2)-O(2) bond length is 1.98 Å. The Zn(2)-O(4) bond length is 2.00 Å. The Zn(2)-O(5) bond length is 2.11 Å. The Zn(2)-O(6) bond length is 2.36 Å. The Zn(2)-O(7) bond length is 2.48 Å. The Zn(2)-O(8) bond length is 2.01 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 N(1), and one H(1) atom. The C(1)-C(2) bond length is 1.38 Å. The C(1)-N(1) bond length is 1.34 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 C(1), one C(3), and one C(6) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(6) bond length is 1.51 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(2) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-H(2) 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(7) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-C(7) bond length is 1.51 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 1.35 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 C(2), one O(1), and one O(2) atom. The C(6)-O(1) bond length is 1.26 Å. The C(6)-O(2) bond length is 1.27 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(3), and one O(4) atom. The C(7)-O(3) bond length is 1.25 Å. The C(7)-O(4) 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(9), one N(2), and one H(4) atom. The C(8)-C(9) bond length is 1.38 Å. The C(8)-N(2) 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 trigonal planar geometry to one C(10), one C(13), and one C(8) atom. The C(9)-C(10) bond length is 1.38 Å. The C(9)-C(13) bond length is 1.49 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(11), one C(9), and one H(5) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-H(5) 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(14) atom. The C(11)-C(12) bond length is 1.36 Å. The C(11)-C(14) bond length is 1.52 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(11), one N(2), and one H(6) atom. The C(12)-N(2) bond length is 1.35 Å. The C(12)-H(6) bond length is 0.92 Å. In the thirteenth C site, C(13) is bonded in a bent 120 degrees geometry to one C(9), one O(5), and one O(6) atom. The C(13)-O(5) bond length is 1.30 Å. The C(13)-O(6) bond length is 1.23 Å. In the fourteenth C site, C(14) is bonded in a bent 120 degrees geometry to one C(11), one O(7), and one O(8) atom. The C(14)-O(7) bond length is 1.24 Å. The C(14)-O(8) bond length is 1.28 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Pt(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 Pt(1), one C(12), and one C(8) 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(8) 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. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one C(6) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(6) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Zn(1) and one C(7) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(7) 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(13) atom. In the sixth O site, O(6) is bonded in a distorted L-shaped geometry to one Zn(2) and one C(13) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Zn(2) and one C(14) atom. In the eighth O site, O(8) is bonded in a water-like geometry to one Zn(2) and one C(14) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one Pt(1) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one Pt(1) atom. Linkers: 4 [O]C(=O)C1=CC(C([O])=O)=CN([Pt](Cl)(Cl)N2[CH]C(C([O])=O)=CC(C([O])=O)=C2)[CH]1. Metal clusters: 4 O=[C]O[Zn]1(O[C]=O)O[C]O[Zn]O[C]O1. RCSR code: pts. The MOF has largest included sphere 7.25 A, density 1.09 g/cm3, surface area 2937.42 m2/g, accessible volume 0.62 cm3/g

BOJYIK_clean

TbH6(C2O)6 is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one TbH6(C2O)6 cluster. 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 2.49 Å. The Tb(1)-O(2) bond length is 2.39 Å. The Tb(1)-O(3) bond length is 2.40 Å. The Tb(1)-O(5) bond length is 2.43 Å. The Tb(1)-O(6) bond length is 2.46 Å. There is one shorter (2.41 Å) and one longer (2.77 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 1.39 Å. The C(1)-C(3) bond length is 1.39 Å. The C(1)-C(4) bond length is 1.50 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 bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(4)-O(1) bond length is 1.27 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 1.38 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 distorted single-bond geometry to one C(5) and one H(3,4) atom. The C(6)-H(3,4) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(5) 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 bent 120 degrees geometry to one C(5), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.25 Å. The C(8)-O(4) bond length is 1.26 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 1.39 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 1.27 Å. There are five 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(3,4) 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(10) atom. In the fifth 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 single-bond geometry to one Tb(1) and one C(4) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Tb(1) and one C(4) atom. In the third O site, O(3) is bonded in a water-like geometry to one Tb(1) and one C(8) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to two equivalent Tb(1) and one C(8) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Tb(1) and one C(12) atom. In the sixth O site, O(6) is bonded in a distorted L-shaped geometry to one Tb(1) and one C(12) atom. Linkers: 3 [O]C(=O)c1ccc(C([O])=O)cc1. Metal clusters: 1 [C]1O[Tb]23(O1)(O[C]O2)O[C]O[Tb]12(O[C]O1)(O[C]O2)O[C]O3. RCSR code: pcu. The MOF has largest included sphere 4.83 A, density 1.62 g/cm3, surface area 3256.32 m2/g, accessible volume 0.30 cm3/g

DOYHUW_clean

ZnH4(C2O)6 crystallizes in the triclinic P-1 space group. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 3-coordinate geometry to one O(16), one O(4), and one O(8) atom. The Zn(1)-O(16) bond length is 1.93 Å. The Zn(1)-O(4) bond length is 2.01 Å. The Zn(1)-O(8) bond length is 2.02 Å. In the second Zn site, Zn(2) is bonded in a trigonal bipyramidal geometry to one O(12), one O(3), one O(5), one O(6), and one O(7) atom. The Zn(2)-O(12) bond length is 2.03 Å. The Zn(2)-O(3) bond length is 2.08 Å. The Zn(2)-O(5) bond length is 1.96 Å. The Zn(2)-O(6) bond length is 2.01 Å. The Zn(2)-O(7) bond length is 2.06 Å. In the third Zn site, Zn(3) is bonded in a trigonal bipyramidal geometry to one O(14), one O(15), one O(17), one O(2), and one O(24) atom. The Zn(3)-O(14) bond length is 2.06 Å. The Zn(3)-O(15) bond length is 2.02 Å. The Zn(3)-O(17) bond length is 2.02 Å. The Zn(3)-O(2) bond length is 1.97 Å. The Zn(3)-O(24) bond length is 2.05 Å. In the fourth Zn site, Zn(4) is bonded in a rectangular see-saw-like geometry to one O(1), one O(18), one O(21), and one O(9) atom. The Zn(4)-O(1) bond length is 1.99 Å. The Zn(4)-O(18) bond length is 2.04 Å. The Zn(4)-O(21) bond length is 2.32 Å. The Zn(4)-O(9) bond length is 1.99 Å. There are forty-eight inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(22), one C(39), and one H(1) atom. The C(1)-C(22) bond length is 1.39 Å. The C(1)-C(39) bond length is 1.40 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(18), one C(3), and one C(8) atom. The C(2)-C(18) bond length is 1.41 Å. The C(2)-C(3) bond length is 1.50 Å. The C(2)-C(8) bond length is 1.39 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(11), and one O(4) atom. The C(3)-O(11) bond length is 1.24 Å. The C(3)-O(4) bond length is 1.28 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(15), one C(30), and one H(2) atom. The C(4)-C(15) bond length is 1.38 Å. The C(4)-C(30) bond length is 1.39 Å. The C(4)-H(2) bond length is 0.95 Å. In the fifth C site, C(5) is bonded in a bent 120 degrees geometry to one C(11), one O(15), and one O(17) atom. The C(5)-C(11) bond length is 1.50 Å. The C(5)-O(15) bond length is 1.23 Å. The C(5)-O(17) bond length is 1.24 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(18), one C(25), and one H(3) atom. The C(6)-C(18) bond length is 1.40 Å. The C(6)-C(25) bond length is 1.40 Å. The C(6)-H(3) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(25), one O(10), and one O(9) atom. The C(7)-C(25) bond length is 1.49 Å. The C(7)-O(10) bond length is 1.24 Å. The C(7)-O(9) bond length is 1.27 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(14), one C(2), and one H(4) atom. The C(8)-C(14) bond length is 1.39 Å. The C(8)-H(4) bond length is 0.95 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(17), one C(18), and one C(36) atom. The C(9)-C(17) bond length is 1.39 Å. The C(9)-C(18) bond length is 1.50 Å. The C(9)-C(36) bond length is 1.39 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(29), one O(13), and one O(2) atom. The C(10)-C(29) bond length is 1.51 Å. The C(10)-O(13) bond length is 1.25 Å. The C(10)-O(2) bond length is 1.27 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(12), one C(24), and one C(5) atom. The C(11)-C(12) bond length is 1.38 Å. The C(11)-C(24) bond length is 1.40 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(11), one C(29), and one H(5) atom. The C(12)-C(29) bond length is 1.40 Å. The C(12)-H(5) bond length is 0.95 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(20), one C(30), and one C(40) atom. The C(13)-C(20) bond length is 1.51 Å. The C(13)-C(30) bond length is 1.41 Å. The C(13)-C(40) bond length is 1.39 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(25), one C(32), and one C(8) atom. The C(14)-C(25) bond length is 1.42 Å. The C(14)-C(32) bond length is 1.50 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(19), one C(4), and one C(48) atom. The C(15)-C(19) bond length is 1.41 Å. The C(15)-C(48) bond length is 1.51 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(27), one O(23), and one O(5) atom. The C(16)-C(27) bond length is 1.51 Å. The C(16)-O(23) bond length is 1.24 Å. The C(16)-O(5) bond length is 1.28 Å. In the seventeenth C site, C(17) is bonded in a distorted single-bond geometry to one C(27), one C(9), and one H(6) atom. The C(17)-C(27) bond length is 1.40 Å. The C(17)-H(6) bond length is 0.95 Å. In the eighteenth C site, C(18) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(9) atom. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one C(15), one C(40), and one C(47) atom. The C(19)-C(40) bond length is 1.40 Å. The C(19)-C(47) bond length is 1.50 Å. In the twentieth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(1), and one O(22) atom. The C(20)-O(1) bond length is 1.27 Å. The C(20)-O(22) bond length is 1.24 Å. In the twenty-first C site, C(21) is bonded in a trigonal planar geometry to one C(34), one C(35), and one C(37) atom. The C(21)-C(34) bond length is 1.38 Å. The C(21)-C(35) bond length is 1.41 Å. The C(21)-C(37) bond length is 1.50 Å. In the twenty-second C site, C(22) is bonded in a trigonal planar geometry to one C(1), one C(30), and one C(44) atom. The C(22)-C(30) bond length is 1.49 Å. The C(22)-C(44) bond length is 1.38 Å. In the twenty-third C site, C(23) is bonded in a bent 120 degrees geometry to one C(28), one O(12), and one O(6) atom. The C(23)-C(28) bond length is 1.50 Å. The C(23)-O(12) bond length is 1.25 Å. The C(23)-O(6) bond length is 1.27 Å. In the twenty-fourth C site, C(24) is bonded in a distorted single-bond geometry to one C(11), one C(32), and one H(7) atom. The C(24)-C(32) bond length is 1.39 Å. The C(24)-H(7) bond length is 0.95 Å. In the twenty-fifth C site, C(25) is bonded in a trigonal planar geometry to one C(14), one C(6), and one C(7) atom. In the twenty-sixth C site, C(26) is bonded in a distorted bent 120 degrees geometry to one C(41), one O(16), and one O(20) atom. The C(26)-C(41) bond length is 1.49 Å. The C(26)-O(16) bond length is 1.28 Å. The C(26)-O(20) bond length is 1.25 Å. In the twenty-seventh C site, C(27) is bonded in a trigonal planar geometry to one C(16), one C(17), and one C(31) atom. The C(27)-C(31) bond length is 1.40 Å. In the twenty-eighth C site, C(28) is bonded in a trigonal planar geometry to one C(23), one C(31), and one C(36) atom. The C(28)-C(31) bond length is 1.39 Å. The C(28)-C(36) bond length is 1.41 Å. In the twenty-ninth C site, C(29) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(43) atom. The C(29)-C(43) bond length is 1.40 Å. In the thirtieth C site, C(30) is bonded in a trigonal planar geometry to one C(13), one C(22), and one C(4) atom. In the thirty-first C site, C(31) is bonded in a distorted single-bond geometry to one C(27), one C(28), and one H(8) atom. The C(31)-H(8) bond length is 0.95 Å. In the thirty-second C site, C(32) is bonded in a trigonal planar geometry to one C(14), one C(24), and one C(43) atom. The C(32)-C(43) bond length is 1.40 Å. In the thirty-third C site, C(33) is bonded in a distorted trigonal planar geometry to one C(39), one C(46), and one H(9) atom. The C(33)-C(39) bond length is 1.39 Å. The C(33)-C(46) bond length is 1.39 Å. The C(33)-H(9) bond length is 0.95 Å. In the thirty-fourth C site, C(34) is bonded in a distorted single-bond geometry to one C(21), one C(47), and one H(10) atom. The C(34)-C(47) bond length is 1.40 Å. The C(34)-H(10) bond length is 0.95 Å. In the thirty-fifth C site, C(35) is bonded in a distorted trigonal planar geometry to one C(21), one C(41), and one H(11) atom. The C(35)-C(41) bond length is 1.40 Å. The C(35)-H(11) bond length is 0.95 Å. In the thirty-sixth C site, C(36) is bonded in a distorted single-bond geometry to one C(28), one C(9), and one H(12) atom. The C(36)-H(12) bond length is 0.95 Å. In the thirty-seventh C site, C(37) is bonded in a bent 120 degrees geometry to one C(21), one O(3), and one O(7) atom. The C(37)-O(3) bond length is 1.27 Å. The C(37)-O(7) bond length is 1.25 Å. In the thirty-eighth C site, C(38) is bonded in a bent 120 degrees geometry to one C(39), one O(14), and one O(24) atom. The C(38)-C(39) bond length is 1.51 Å. The C(38)-O(14) bond length is 1.25 Å. The C(38)-O(24) bond length is 1.22 Å. In the thirty-ninth C site, C(39) is bonded in a trigonal planar geometry to one C(1), one C(33), and one C(38) atom. In the fortieth C site, C(40) is bonded in a distorted single-bond geometry to one C(13), one C(19), and one H(13) atom. The C(40)-H(13) bond length is 0.95 Å. In the forty-first C site, C(41) is bonded in a trigonal planar geometry to one C(26), one C(35), and one C(42) atom. The C(41)-C(42) bond length is 1.40 Å. In the forty-second C site, C(42) is bonded in a distorted single-bond geometry to one C(41), one C(47), and one H(14) atom. The C(42)-C(47) bond length is 1.38 Å. The C(42)-H(14) bond length is 0.95 Å. In the forty-third C site, C(43) is bonded in a distorted single-bond geometry to one C(29), one C(32), and one H(15) atom. The C(43)-H(15) bond length is 0.95 Å. In the forty-fourth C site, C(44) is bonded in a distorted single-bond geometry to one C(22), one C(46), and one H(16) atom. The C(44)-C(46) bond length is 1.39 Å. The C(44)-H(16) bond length is 0.95 Å. In the forty-fifth C site, C(45) is bonded in a bent 120 degrees geometry to one C(46), one O(18), and one O(21) atom. The C(45)-C(46) bond length is 1.51 Å. The C(45)-O(18) bond length is 1.28 Å. The C(45)-O(21) bond length is 1.23 Å. In the forty-sixth C site, C(46) is bonded in a trigonal planar geometry to one C(33), one C(44), and one C(45) atom. In the forty-seventh C site, C(47) is bonded in a trigonal planar geometry to one C(19), one C(34), and one C(42) atom. In the forty-eighth C site, C(48) is bonded in a distorted bent 120 degrees geometry to one C(15), one O(19), and one O(8) atom. The C(48)-O(19) bond length is 1.24 Å. The C(48)-O(8) bond length is 1.28 Å. 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(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(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(17) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(24) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(31) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(33) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(34) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(35) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(36) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(40) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(42) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(43) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(44) 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 Zn(4) and one C(20) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Zn(3) and one C(10) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(37) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one Zn(1) and one C(3) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Zn(2) and one C(16) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(23) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(37) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(48) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Zn(4) and one C(7) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one C(7) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one C(3) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one C(23) atom. In the thirteenth O site, O(13) is bonded in a single-bond geometry to one C(10) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(38) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 120 degrees geometry to one Zn(3) and one C(5) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(26) atom. In the seventeenth O site, O(17) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(5) atom. In the eighteenth O site, O(18) is bonded in a distorted single-bond geometry to one Zn(4) and one C(45) atom. In the nineteenth O site, O(19) is bonded in a single-bond geometry to one C(48) atom. In the twentieth O site, O(20) is bonded in a single-bond geometry to one C(26) atom. In the twenty-first O site, O(21) is bonded in a distorted L-shaped geometry to one Zn(4) and one C(45) atom. In the twenty-second O site, O(22) is bonded in a single-bond geometry to one C(20) atom. In the twenty-third O site, O(23) is bonded in a single-bond geometry to one C(16) atom. In the twenty-fourth O site, O(24) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(38) 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].[CH].[CH].[CH].[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].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[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]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[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].[C][C].[C][C].[C][C].[C][C].[C][C].[C][C]([C])C([CH])=[CH].[C][C]([C])[C].[C][C]/C([C])=[C]\[C].[C][C]/[C]=[C]\[C].[C][C]=[CH].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[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].[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].[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].[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].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O][C]=O.[O][C]=O.[O][Zn].[O][Zn][O].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn] ,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].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[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].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[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]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]C=[C].[C]O[Zn].[C]O[Zn].[C][C].[C][C].[C][C].[C][C]=C([C])[C].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[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].[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].[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].[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].[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].[O].[O].[O].[O][C]=O.[O][C]=O.[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn]. Metal clusters: 2 O=[C]O[Zn]123O[C]O[Zn](O[C]=O)(O[C]O1)(O[C]O2)O[C]O3. The MOF has largest included sphere 6.88 A, density 0.98 g/cm3, surface area 3996.57 m2/g, accessible volume 0.58 cm3/g

CIFMAH_clean

Co3C54H30O13 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four Co3C54H30O13 clusters. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(6), and one O(7) atom. The Co(1)-O(1) bond length is 2.06 Å. The Co(1)-O(2) bond length is 2.35 Å. The Co(1)-O(3) bond length is 2.03 Å. The Co(1)-O(6) bond length is 1.97 Å. The Co(1)-O(7) bond length is 2.00 Å. In the second Co site, Co(2) is bonded in a square pyramidal geometry to one O(7), two equivalent O(4), and two equivalent O(5) atoms. The Co(2)-O(7) bond length is 2.11 Å. Both Co(2)-O(4) bond lengths are 2.08 Å. Both Co(2)-O(5) bond lengths are 2.06 Å. There are twenty-seven inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(6) and one H(1) atom. The C(1)-C(6) bond length is 1.38 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(3) is bonded in a distorted single-bond geometry to one C(25) and one H(3) atom. The C(3)-C(25) bond length is 1.38 Å. The C(3)-H(3) bond length is 0.93 Å. In the third C site, C(4) is bonded in a distorted single-bond geometry to one C(25) and one H(4) atom. The C(4)-C(25) bond length is 1.38 Å. The C(4)-H(4) bond length is 0.93 Å. In the fourth C site, C(2) is bonded in a distorted single-bond geometry to one C(6) and one H(2) atom. The C(2)-C(6) bond length is 1.37 Å. The C(2)-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 1.50 Å. The C(5)-O(3) bond length is 1.26 Å. The C(5)-O(4) bond length is 1.26 Å. In the sixth C site, C(7) is bonded in a single-bond geometry to one C(10), one C(13), and one H(5) atom. The C(7)-C(10) bond length is 1.37 Å. The C(7)-C(13) bond length is 1.39 Å. The C(7)-H(5) bond length is 0.93 Å. In the seventh C site, C(8) is bonded in a trigonal planar geometry to one C(11), one C(17), and one C(23) atom. The C(8)-C(11) bond length is 1.51 Å. The C(8)-C(17) bond length is 1.38 Å. The C(8)-C(23) bond length is 1.36 Å. In the eighth C site, C(15) is bonded in a distorted single-bond geometry to one C(10), one C(9), and one H(7) atom. The C(15)-C(10) bond length is 1.40 Å. The C(15)-C(9) bond length is 1.38 Å. The C(15)-H(7) bond length is 0.93 Å. In the ninth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(19), one C(24), and one H(8) atom. The C(16)-C(19) bond length is 1.36 Å. The C(16)-C(24) bond length is 1.37 Å. The C(16)-H(8) bond length is 0.93 Å. In the tenth C site, C(17) is bonded in a distorted single-bond geometry to one C(8) and one H(9) atom. The C(17)-H(9) bond length is 0.93 Å. In the eleventh C site, C(18) is bonded in a distorted single-bond geometry to one C(13), one C(9), and one H(10) atom. The C(18)-C(13) bond length is 1.41 Å. The C(18)-C(9) bond length is 1.37 Å. The C(18)-H(10) bond length is 0.93 Å. In the twelfth C site, C(19) is bonded in a trigonal planar geometry to one C(16), one C(22), and one C(27) atom. The C(19)-C(22) bond length is 1.36 Å. The C(19)-C(27) bond length is 1.54 Å. In the thirteenth C site, C(20) is bonded in a trigonal planar geometry to one C(24), one C(26), and one C(9) atom. The C(20)-C(24) bond length is 1.38 Å. The C(20)-C(26) bond length is 1.38 Å. The C(20)-C(9) bond length is 1.49 Å. In the fourteenth C site, C(21) is bonded in a distorted single-bond geometry to one C(12) and one H(11) atom. The C(21)-C(12) bond length is 1.39 Å. The C(21)-H(11) bond length is 0.93 Å. In the fifteenth C site, C(22) is bonded in a distorted single-bond geometry to one C(19) and one H(12) atom. The C(22)-H(12) bond length is 0.93 Å. In the sixteenth C site, C(23) is bonded in a distorted single-bond geometry to one C(8) and one H(13) atom. The C(23)-H(13) bond length is 0.93 Å. In the seventeenth C site, C(24) is bonded in a single-bond geometry to one C(16), one C(20), and one H(14) atom. The C(24)-H(14) bond length is 0.93 Å. In the eighteenth C site, C(25) is bonded in a trigonal planar geometry to one C(10), one C(3), and one C(4) atom. The C(25)-C(10) bond length is 1.48 Å. In the nineteenth C site, C(26) is bonded in a distorted single-bond geometry to one C(20) and one H(15) atom. The C(26)-H(15) bond length is 0.93 Å. In the twentieth C site, C(27) is bonded in a distorted bent 120 degrees geometry to one C(19), one O(1), and one O(2) atom. The C(27)-O(1) bond length is 1.18 Å. The C(27)-O(2) bond length is 1.25 Å. In the twenty-first C site, C(6) is bonded in a trigonal planar geometry to one C(1), one C(2), and one C(5) atom. In the twenty-second C site, C(9) is bonded in a trigonal planar geometry to one C(15), one C(18), and one C(20) atom. In the twenty-third C site, C(10) is bonded in a trigonal planar geometry to one C(15), one C(25), and one C(7) atom. In the twenty-fourth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(5), and one O(6) atom. The C(11)-O(5) bond length is 1.22 Å. The C(11)-O(6) bond length is 1.28 Å. In the twenty-fifth C site, C(12) is bonded in a trigonal planar geometry to one C(13), one C(14), and one C(21) atom. The C(12)-C(13) bond length is 1.50 Å. The C(12)-C(14) bond length is 1.36 Å. In the twenty-sixth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(18), and one C(7) atom. In the twenty-seventh C site, C(14) is bonded in a distorted single-bond geometry to one C(12) and one H(6) atom. The C(14)-H(6) bond length is 0.93 Å. There are fifteen 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(7) 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(15) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(16) 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(18) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(21) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(22) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(23) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(24) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(26) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Co(1) and one C(27) atom. In the second O site, O(2) is bonded in an L-shaped geometry to one Co(1) and one C(27) 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. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one C(5) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Co(2) and one C(11) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Co(1) and one C(11) atom. In the seventh O site, O(7) is bonded in a trigonal non-coplanar geometry to one Co(2) and two equivalent Co(1) atoms. Linkers: 8 [O]C(=O)c1ccc(-c2cc(-c3ccc(C([O])=O)cc3)cc(-c3ccc(C([O])=O)cc3)c2)cc1. Metal clusters: 4 [C]1O[Co]23O[C]O[Co]4(O1)(O[C]O4)O[Co]1(O[C]O2)(O[C]O3)O[C]O1. RCSR code: sit. The MOF has largest included sphere 10.24 A, density 0.73 g/cm3, surface area 4505.06 m2/g, accessible volume 0.95 cm3/g

DUQYEU_clean

Dy(CO2)4 crystallizes in the monoclinic P2_1/c space group. Dy(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 Dy(1)-O(1) bond length is 2.43 Å. The Dy(1)-O(2) bond length is 2.39 Å. The Dy(1)-O(3) bond length is 2.38 Å. The Dy(1)-O(4) bond length is 2.44 Å. The Dy(1)-O(5) bond length is 2.39 Å. The Dy(1)-O(6) bond length is 2.43 Å. The Dy(1)-O(7) bond length is 2.46 Å. The Dy(1)-O(8) bond length is 2.45 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(4) atom. 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 distorted bent 120 degrees geometry to one O(2) and one O(3) atom. The C(2)-O(2) bond length is 1.25 Å. The C(2)-O(3) 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(5) and one O(8) atom. The C(3)-O(5) bond length is 1.25 Å. The C(3)-O(8) 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(6) and one O(7) atom. The C(4)-O(6) bond length is 1.25 Å. The C(4)-O(7) bond length is 1.25 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Dy(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Dy(1) and one C(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Dy(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Dy(1) and one C(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Dy(1) and one C(3) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Dy(1) and one C(4) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees 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 one Dy(1) and one C(3) atom. Linkers: 7 [O]C(=O)C([O])=O. Metal clusters: 4 [Dy]. RCSR code: jeb. The MOF has largest included sphere 4.86 A, density 1.67 g/cm3, surface area 2269.65 m2/g, accessible volume 0.29 cm3/g

QOBWEJ_clean

ZnPO4 crystallizes in the monoclinic P2_1 space group. There are four 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(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The Zn(1)-O(1) bond length is 1.91 Å. The Zn(1)-O(2) bond length is 1.93 Å. The Zn(1)-O(3) bond length is 1.95 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(2)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The Zn(2)-O(5) bond length is 1.91 Å. The Zn(2)-O(6) bond length is 1.94 Å. The Zn(2)-O(7) bond length is 1.93 Å. The Zn(2)-O(8) bond length is 2.00 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(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Zn(3)-O(10) bond length is 1.94 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 1.91 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(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Zn(4)-O(13) bond length is 1.94 Å. The Zn(4)-O(14) bond length is 1.94 Å. The Zn(4)-O(15) bond length is 1.95 Å. The Zn(4)-O(16) bond length is 1.97 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(12), one O(2), one O(4), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Zn(2)O4 tetrahedra, a cornercorner with one Zn(3)O4 tetrahedra, and corners with two equivalent Zn(1)O4 tetrahedra. The P(1)-O(12) bond length is 1.53 Å. The P(1)-O(2) bond length is 1.53 Å. The P(1)-O(4) bond length is 1.52 Å. The P(1)-O(8) bond length is 1.55 Å. In the second P site, P(2) is bonded to one O(13), one O(16), one O(6), 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 corners with two equivalent Zn(4)O4 tetrahedra. The P(2)-O(13) bond length is 1.53 Å. The P(2)-O(16) bond length is 1.52 Å. The P(2)-O(6) bond length is 1.53 Å. The P(2)-O(9) bond length is 1.54 Å. In the third P site, P(3) is bonded to one O(10), one O(11), one O(15), and one O(3) atom to form PO4 tetrahedra that share a cornercorner with one Zn(1)O4 tetrahedra, a cornercorner with one Zn(4)O4 tetrahedra, and corners with two equivalent Zn(3)O4 tetrahedra. The P(3)-O(10) bond length is 1.50 Å. The P(3)-O(11) bond length is 1.52 Å. The P(3)-O(15) bond length is 1.55 Å. The P(3)-O(3) bond length is 1.53 Å. In the fourth P site, P(4) is bonded to one O(1), one O(14), one O(5), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Zn(1)O4 tetrahedra, a cornercorner with one Zn(4)O4 tetrahedra, and corners with two equivalent Zn(2)O4 tetrahedra. The P(4)-O(1) bond length is 1.54 Å. The P(4)-O(14) bond length is 1.55 Å. The P(4)-O(5) bond length is 1.53 Å. The P(4)-O(7) bond length is 1.53 Å. There are sixteen 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(4) 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 distorted bent 120 degrees geometry to one Zn(1) and one P(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Zn(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Zn(2) and one P(4) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Zn(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Zn(2) and one P(4) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Zn(2) and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Zn(3) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Zn(3) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Zn(3) and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Zn(3) and one P(1) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Zn(4) and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one Zn(4) and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Zn(4) and one P(3) 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. Linkers: 8 [O]P([O])([O])=O. Metal clusters: 8 [Zn]. The MOF has largest included sphere 4.73 A, density 2.00 g/cm3, surface area 2686.47 m2/g, accessible volume 0.24 cm3/g

GEBCAT_clean

KCo3H6(C5O7)2(CH2)2 crystallizes in the tetragonal I-42d space group. The structure consists of sixteen 02329_fluka molecules inside a KCo3H6(C5O7)2 framework. In the KCo3H6(C5O7)2 framework, K(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms. Both K(1)-O(1) bond lengths are 2.99 Å. Both K(1)-O(3) bond lengths are 2.80 Å. Both K(1)-O(5) bond lengths are 2.73 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(3), one O(5), and three equivalent O(7) atoms to form edge-sharing CoO6 octahedra. The Co(1)-O(1) bond length is 2.10 Å. The Co(1)-O(3) bond length is 2.13 Å. The Co(1)-O(5) bond length is 2.08 Å. There are a spread of Co(1)-O(7) bond distances ranging from 2.08-2.23 Å. In the second Co site, Co(2) is bonded in a tetrahedral geometry to two equivalent O(2) and two equivalent O(4) atoms. Both Co(2)-O(2) bond lengths are 2.01 Å. Both Co(2)-O(4) bond lengths are 2.00 Å. There are five 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 1.51 Å. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(2) bond length is 1.31 Å. In the second C site, C(2) is bonded in a water-like geometry to one C(1), one H(1), and one H(2) atom. The C(2)-H(1) bond length is 0.98 Å. The C(2)-H(2) bond length is 0.99 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one O(7) atom. The C(3)-O(7) bond length is 1.45 Å. In the fourth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(5)-O(3) bond length is 1.29 Å. The C(5)-O(4) bond length is 1.26 Å. In the fifth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(6)-O(5) bond length is 1.30 Å. The C(6)-O(6) bond length is 1.28 Å. 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(2) atom. In the third H site, H(5) is bonded in a single-bond geometry to one O(6) atom. The H(5)-O(6) bond length is 0.80 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees 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 3-coordinate geometry to one K(1), one Co(1), and one C(5) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Co(2) and one C(5) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one K(1), one Co(1), and one C(6) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one C(6) and one H(5) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to three equivalent Co(1) and one C(3) atom. Linkers: 8 [O]C(=O)CC([O])(CC([O])=O)C(=O)O. Metal clusters: 4 [K] ,12 [Co]. The MOF has largest included sphere 7.83 A, density 1.51 g/cm3, surface area 2396.70 m2/g, accessible volume 0.25 cm3/g

MIFQEY_clean

NaBa2Co2C20N4O22Cl crystallizes in the monoclinic Cc space group. Na(1) is bonded in a distorted trigonal non-coplanar geometry to one O(11), one O(20), and one O(3) atom. The Na(1)-O(11) bond length is 2.29 Å. The Na(1)-O(20) bond length is 2.59 Å. The Na(1)-O(3) bond length is 2.35 Å. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(1), one O(13), one O(14), one O(17), one O(2), one O(21), one O(22), one O(5), and one O(7) atom. The Ba(1)-O(1) bond length is 2.92 Å. The Ba(1)-O(13) bond length is 3.08 Å. The Ba(1)-O(14) bond length is 2.83 Å. The Ba(1)-O(17) bond length is 2.81 Å. The Ba(1)-O(2) bond length is 2.99 Å. The Ba(1)-O(21) bond length is 2.95 Å. The Ba(1)-O(22) bond length is 2.88 Å. The Ba(1)-O(5) bond length is 2.78 Å. The Ba(1)-O(7) bond length is 2.83 Å. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(10), one O(13), one O(15), one O(21), one O(22), one O(5), one O(6), and one O(9) atom. The Ba(2)-O(10) bond length is 2.97 Å. The Ba(2)-O(13) bond length is 2.80 Å. The Ba(2)-O(15) bond length is 2.79 Å. The Ba(2)-O(21) bond length is 2.87 Å. The Ba(2)-O(22) bond length is 2.99 Å. The Ba(2)-O(5) bond length is 3.09 Å. The Ba(2)-O(6) bond length is 2.84 Å. The Ba(2)-O(9) bond length is 2.90 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in an octahedral geometry to one N(1), one N(2), one O(2), one O(4), one O(6), and one O(8) atom. The Co(1)-N(1) bond length is 1.93 Å. The Co(1)-N(2) bond length is 1.93 Å. The Co(1)-O(2) bond length is 1.93 Å. The Co(1)-O(4) bond length is 1.89 Å. The Co(1)-O(6) bond length is 1.91 Å. The Co(1)-O(8) bond length is 1.90 Å. In the second Co site, Co(2) is bonded in an octahedral geometry to one N(3), one N(4), one O(10), one O(12), one O(14), and one O(16) atom. The Co(2)-N(3) bond length is 1.93 Å. The Co(2)-N(4) bond length is 1.93 Å. The Co(2)-O(10) bond length is 1.92 Å. The Co(2)-O(12) bond length is 1.89 Å. The Co(2)-O(14) bond length is 1.93 Å. The Co(2)-O(16) bond length is 1.90 Å. There are twenty inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one N(1) atom. The C(1)-N(1) bond length is 1.50 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one N(2) atom. The C(2)-N(2) bond length is 1.52 Å. In the third C site, C(3) is bonded in a distorted water-like geometry to one C(4) and one N(1) atom. The C(3)-C(4) bond length is 1.53 Å. The C(3)-N(1) bond length is 1.50 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(1), and one O(2) atom. The C(4)-O(1) bond length is 1.24 Å. The C(4)-O(2) bond length is 1.30 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(6) and one N(1) atom. The C(5)-C(6) bond length is 1.51 Å. The C(5)-N(1) bond length is 1.51 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(3), and one O(4) atom. The C(6)-O(3) bond length is 1.22 Å. The C(6)-O(4) bond length is 1.31 Å. In the seventh C site, C(7) is bonded in a distorted water-like geometry to one C(8) and one N(2) atom. The C(7)-C(8) bond length is 1.54 Å. The C(7)-N(2) bond length is 1.51 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(5), and one O(6) atom. The C(8)-O(5) bond length is 1.22 Å. The C(8)-O(6) bond length is 1.32 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(10) and one N(2) atom. The C(9)-C(10) bond length is 1.51 Å. The C(9)-N(2) bond length is 1.50 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(7), and one O(8) atom. The C(10)-O(7) bond length is 1.23 Å. The C(10)-O(8) bond length is 1.30 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one N(3) atom. The C(11)-N(3) bond length is 1.51 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one N(4) atom. The C(12)-N(4) bond length is 1.51 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one N(3) atom. The C(13)-N(3) bond length is 1.49 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one O(10) and one O(9) atom. The C(14)-O(10) bond length is 1.29 Å. The C(14)-O(9) bond length is 1.24 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one N(3) atom. The C(15)-N(3) bond length is 1.49 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one O(11) and one O(12) atom. The C(16)-O(11) bond length is 1.24 Å. The C(16)-O(12) bond length is 1.30 Å. In the seventeenth C site, C(17) is bonded in a distorted single-bond geometry to one N(4) atom. The C(17)-N(4) bond length is 1.49 Å. In the eighteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one O(13) and one O(14) atom. The C(18)-O(13) bond length is 1.23 Å. The C(18)-O(14) bond length is 1.30 Å. In the nineteenth C site, C(19) is bonded in a distorted single-bond geometry to one N(4) atom. The C(19)-N(4) bond length is 1.50 Å. In the twentieth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one O(15) and one O(16) atom. The C(20)-O(15) bond length is 1.23 Å. The C(20)-O(16) bond length is 1.30 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded to one Co(1), one C(1), one C(3), and one C(5) atom to form corner-sharing NCoC3 tetrahedra. In the second N site, N(2) is bonded to one Co(1), one C(2), one C(7), and one C(9) atom to form corner-sharing NCoC3 tetrahedra. In the third N site, N(3) is bonded to one Co(2), one C(11), one C(13), and one C(15) atom to form corner-sharing NCoC3 tetrahedra. In the fourth N site, N(4) is bonded to one Co(2), one C(12), one C(17), and one C(19) atom to form corner-sharing NCoC3 tetrahedra. There are twenty-two inequivalent O sites. In the first O site, O(9) is bonded in a distorted single-bond geometry to one Ba(2) and one C(14) atom. In the second O site, O(10) is bonded in a distorted water-like geometry to one Ba(2), one Co(2), and one C(14) atom. In the third O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Na(1) and one C(16) atom. In the fourth O site, O(12) is bonded in a bent 120 degrees geometry to one Co(2) and one C(16) atom. In the fifth O site, O(13) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one C(18) atom. In the sixth O site, O(14) is bonded in a 2-coordinate geometry to one Ba(1), one Co(2), and one C(18) atom. In the seventh O site, O(15) is bonded in a distorted single-bond geometry to one Ba(2) and one C(20) atom. In the eighth O site, O(16) is bonded in a bent 120 degrees geometry to one Co(2) and one C(20) atom. In the ninth O site, O(17) is bonded in a distorted bent 150 degrees geometry to one Ba(1) and one Cl(1) atom. The O(17)-Cl(1) bond length is 1.42 Å. In the tenth O site, O(18) is bonded in a single-bond geometry to one Cl(1) atom. The O(18)-Cl(1) bond length is 1.41 Å. In the eleventh O site, O(19) is bonded in a single-bond geometry to one Cl(1) atom. The O(19)-Cl(1) bond length is 1.45 Å. In the twelfth O site, O(20) is bonded in a bent 120 degrees geometry to one Na(1) and one Cl(1) atom. The O(20)-Cl(1) bond length is 1.46 Å. In the thirteenth O site, O(21) is bonded in a bent 120 degrees geometry to one Ba(1) and one Ba(2) atom. In the fourteenth O site, O(22) is bonded in a bent 120 degrees geometry to one Ba(1) and one Ba(2) atom. In the fifteenth O site, O(1) is bonded in a single-bond geometry to one Ba(1) and one C(4) atom. In the sixteenth O site, O(2) is bonded in a distorted water-like geometry to one Ba(1), one Co(1), and one C(4) atom. In the seventeenth O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Na(1) and one C(6) atom. In the eighteenth O site, O(4) is bonded in a bent 120 degrees geometry to one Co(1) and one C(6) atom. In the nineteenth O site, O(5) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), and one C(8) atom. In the twentieth O site, O(6) is bonded in a 2-coordinate geometry to one Ba(2), one Co(1), and one C(8) atom. In the twenty-first O site, O(7) is bonded in a distorted single-bond geometry to one Ba(1) and one C(10) atom. In the twenty-second O site, O(8) is bonded in a bent 120 degrees geometry to one Co(1) and one C(10) atom. Cl(1) is bonded in a tetrahedral geometry to one O(17), one O(18), one O(19), and one O(20) atom. Linkers: 8 [O]C(=O)[C]N([C][C]N([C]C([O])=O)[C]C([O])=O)[C]C([O])=O. Metal clusters: 8 [Ba] ,4 [Na] ,8 [Co]. The MOF has largest included sphere 4.55 A, density 1.66 g/cm3, surface area 3327.63 m2/g, accessible volume 0.22 cm3/g

IBAPEJ_clean

LaC8NH2O6 crystallizes in the monoclinic P2_1/c space group. La(1) is bonded in a 7-coordinate geometry to one N(1), one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The La(1)-N(1) bond length is 2.65 Å. The La(1)-O(1) bond length is 2.55 Å. The La(1)-O(2) bond length is 2.53 Å. The La(1)-O(3) bond length is 2.55 Å. The La(1)-O(4) bond length is 2.48 Å. The La(1)-O(5) bond length is 2.49 Å. The La(1)-O(6) bond length is 2.52 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(2), one C(7), and one N(1) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-C(7) bond length is 1.51 Å. The C(1)-N(1) bond length is 1.35 Å. In the second C site, C(2) is bonded in a single-bond geometry to one C(1), one C(3), and one H(1) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(8) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-C(8) bond length is 1.52 Å. In the fourth 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 1.39 Å. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one C(6), and one N(1) atom. The C(5)-C(6) bond length is 1.53 Å. The C(5)-N(1) bond length is 1.34 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(3), and one O(4) atom. The C(6)-O(3) bond length is 1.26 Å. The C(6)-O(4) bond length is 1.24 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(7)-O(1) bond length is 1.26 Å. The C(7)-O(2) 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(3), one O(5), and one O(6) atom. The C(8)-O(5) bond length is 1.25 Å. The C(8)-O(6) bond length is 1.25 Å. N(1) is bonded in a distorted trigonal planar geometry to one La(1), one C(1), and one C(5) atom. 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(4) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one La(1) and one C(7) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one La(1) and one C(7) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one La(1) and one C(6) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to one La(1) and one C(6) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one La(1) and one C(8) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one La(1) and one C(8) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)nc(C([O])=O)c1. Metal clusters: 4 [La]. The MOF has largest included sphere 4.15 A, density 2.08 g/cm3, surface area 2465.01 m2/g, accessible volume 0.16 cm3/g

DOKHIV_clean

Cu2C14NH7O7 crystallizes in the monoclinic C2/c space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to one N(1), one O(1), one O(4), and one O(7) atom. The Cu(1)-N(1) bond length is 2.02 Å. The Cu(1)-O(1) bond length is 1.94 Å. The Cu(1)-O(4) bond length is 1.95 Å. The Cu(1)-O(7) bond length is 1.94 Å. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to one O(2), one O(3), and two equivalent O(7) atoms. The Cu(2)-O(2) bond length is 1.92 Å. The Cu(2)-O(3) bond length is 1.92 Å. There is one shorter (1.97 Å) and one longer (1.98 Å) Cu(2)-O(7) bond length. There are fourteen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(7) atom. The C(1)-C(2) bond length is 1.40 Å. The C(1)-C(6) bond length is 1.39 Å. The C(1)-C(7) 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), one C(3), and one H(1) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(8) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-C(8) bond length is 1.49 Å. In the fourth 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 fifth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(9) atom. The C(5)-C(6) bond length is 1.38 Å. The C(5)-C(9) bond length is 1.52 Å. In the sixth 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)-H(3) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(7)-O(1) bond length is 1.27 Å. The C(7)-O(2) bond length is 1.24 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(3), 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 1.26 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(5), and one O(6) atom. The C(9)-O(5) bond length is 1.21 Å. The C(9)-O(6) bond length is 1.31 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(11), one N(1), and one H(4) atom. The C(10)-C(11) bond length is 1.36 Å. The C(10)-N(1) bond length is 1.36 Å. The C(10)-H(4) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond 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 0.93 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(13) atom. The C(12)-C(12) bond length is 1.48 Å. The C(12)-C(13) bond length is 1.39 Å. In the thirteenth 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 1.36 Å. The C(13)-H(6) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a distorted trigonal planar geometry to one C(13), one N(1), and one H(7) atom. The C(14)-N(1) bond length is 1.34 Å. The C(14)-H(7) bond length is 0.93 Å. N(1) is bonded in a trigonal planar geometry to one Cu(1), one C(10), 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(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(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(13) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(14) 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 Cu(1) and one C(7) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(7) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(8) 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(9) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one C(9) atom. In the seventh O site, O(7) is bonded in a trigonal non-coplanar geometry to one Cu(1) and two equivalent Cu(2) atoms. Linkers: 2 c1cc(-c2ccncc2)ccn1 ,2 [c]1cc(-c2ccncc2)ccn1 ,4 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 2 [C]1O[Cu]2O[C]O[Cu]3O[C]O[Cu](O[C]O[Cu](O1)O2)O3. The MOF has largest included sphere 4.68 A, density 1.49 g/cm3, surface area 3702.02 m2/g, accessible volume 0.35 cm3/g

ODEZAB_clean

CuC13H7O5CH crystallizes in the trigonal R-3m space group. The structure consists of eighteen 02329_fluka molecules inside a CuC13H7O5 framework. In the CuC13H7O5 framework, 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 1.96 Å. Both Cu(1)-O(2) bond lengths are 1.97 Å. There are ten 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 1.49 Å. The C(1)-O(1) bond length is 1.25 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(4) atom. The C(2)-C(3) bond length is 1.40 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(1) atom. The C(3)-C(5) 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 distorted trigonal planar geometry to two equivalent 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 trigonal planar geometry to one C(8) and two equivalent C(3) atoms. The C(5)-C(8) bond length is 1.50 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(7) and one H(4) atom. The C(6)-C(7) bond length is 1.43 Å. The C(6)-H(4) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(6), one C(7), and one C(8) atom. The C(7)-C(7) bond length is 1.41 Å. The C(7)-C(8) bond length is 1.40 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(9) atom. The C(8)-C(9) bond length is 1.35 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(8) and one O(3) atom. The C(9)-O(3) bond length is 1.35 Å. In the tenth C site, C(11) is bonded in a tetrahedral geometry to one H(6), two equivalent H(2), and one O(3) atom. The C(11)-H(6) bond length is 0.94 Å. Both C(11)-H(2) bond lengths are 1.03 Å. The C(11)-O(3) bond length is 1.03 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(11) 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(6) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(11) 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 distorted single-bond geometry to one Cu(1) and one C(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one C(11) and one C(9) atom. Linkers: 9 COc1ccc2c(-c3cc(C([O])=O)cc(C([O])=O)c3)c(OC)ccc2c1-c1cc(C([O])=O)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 11.63 A, density 0.80 g/cm3, surface area 3993.71 m2/g, accessible volume 0.91 cm3/g

ELERIY_clean

Cu2C25NH9O8 crystallizes in the cubic Im-3m space group. 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(1) atoms. All Cu(1)-O(1) bond lengths are 1.94 Å. In the second Cu site, Cu(2) is bonded in a square pyramidal geometry to one N(1) and four equivalent O(2) atoms. The Cu(2)-N(1) bond length is 2.15 Å. All Cu(2)-O(2) bond lengths are 1.97 Å. There are ten inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(2), one C(9), and one H(1) atom. The C(1)-C(2) bond length is 1.40 Å. The C(1)-C(9) bond length is 1.38 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 C(1), one C(10), and one C(3) atom. The C(2)-C(10) bond length is 1.38 Å. The C(2)-C(3) bond length is 1.49 Å. In the third C site, C(3) is bonded in a 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 two equivalent C(6) and one H(2) atom. Both C(4)-C(6) bond lengths are 1.39 Å. 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 N(1), and one H(3) atom. The C(5)-C(6) bond length is 1.41 Å. The C(5)-N(1) 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 C(4), one C(5), and one C(7) atom. The C(6)-C(7) bond length is 1.44 Å. In the seventh C site, C(7) is bonded in a linear geometry to one C(6) and one C(8) atom. The C(7)-C(8) bond length is 1.20 Å. In the eighth C site, C(8) is bonded in a linear geometry to one C(7) and one C(9) atom. The C(8)-C(9) bond length is 1.42 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(8) and two equivalent C(1) atoms. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to two equivalent C(2) and one H(4) atom. The C(10)-H(4) bond length is 0.93 Å. N(1) is bonded in a trigonal planar geometry to one Cu(2) and two equivalent C(5) atoms. 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(10) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond 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(2) and one C(3) atom. Linkers: 25 [O]C(=O)c1cc(C#Cc2cncc(C#Cc3cc(C([O])=O)cc(C([O])=O)c3)c2)cc(C([O])=O)c1. Metal clusters: 24 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: rhr. The MOF has largest included sphere 13.07 A, density 0.77 g/cm3, surface area 3982.40 m2/g, accessible volume 0.89 cm3/g

OBUREL_clean

CuC14NH9O6(CH)2 crystallizes in the trigonal R-3 space group. The structure consists of thirty-six 02329_fluka molecules inside a CuC14NH9O6 framework. In the CuC14NH9O6 framework, Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(4) atom. The Cu(1)-O(1) bond length is 1.97 Å. The Cu(1)-O(2) bond length is 1.94 Å. The Cu(1)-O(3) bond length is 1.97 Å. The Cu(1)-O(4) bond length is 1.95 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(3) 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(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(7) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(7) bond length is 1.38 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(16), one C(3), and one C(5) atom. The C(4)-C(16) bond length is 1.49 Å. The C(4)-C(5) bond length is 1.37 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 1.38 Å. The C(5)-H(2) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(5), one C(7), and one N(1) atom. The C(6)-C(7) bond length is 1.38 Å. The C(6)-N(1) bond length is 1.40 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(3) atom. The C(7)-H(3) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a 5-coordinate geometry to one C(9), one N(1), one H(10), one H(11), and one O(5) atom. The C(8)-C(9) bond length is 1.48 Å. The C(8)-N(1) bond length is 1.42 Å. The C(8)-H(10) bond length is 0.97 Å. The C(8)-H(11) bond length is 0.97 Å. The C(8)-O(5) bond length is 1.18 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(8) atom. The C(9)-C(10) bond length is 1.36 Å. The C(9)-C(14) bond length is 1.36 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(9) and one H(4) atom. The C(10)-H(4) bond length is 0.93 Å. In the eleventh 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 1.38 Å. The C(13)-H(7) bond length is 0.93 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(9) atom. The C(14)-C(15) bond length is 1.46 Å. In the thirteenth C site, C(15) is bonded in a 4-coordinate geometry to one C(14), one N(1), one H(8), one H(9), and one O(6) atom. The C(15)-N(1) bond length is 1.44 Å. The C(15)-H(8) bond length is 0.97 Å. The C(15)-H(9) bond length is 0.97 Å. The C(15)-O(6) bond length is 1.08 Å. In the fourteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(2), and one O(4) atom. The C(16)-O(2) bond length is 1.25 Å. The C(16)-O(4) bond length is 1.27 Å. N(1) is bonded in a trigonal planar geometry to one C(15), one C(6), 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 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(7) is bonded in a single-bond geometry to one C(13) atom. In the sixth H site, H(8) is bonded in a 2-coordinate geometry to one C(15) and one O(6) atom. The H(8)-O(6) bond length is 1.02 Å. In the seventh H site, H(9) is bonded in a 2-coordinate geometry to one C(15) and one O(6) atom. The H(9)-O(6) bond length is 0.86 Å. In the eighth H site, H(10) is bonded in a distorted L-shaped geometry to one C(8) and one O(5) atom. The H(10)-O(5) bond length is 0.95 Å. In the ninth H site, H(11) is bonded in a 2-coordinate geometry to one C(8) and one O(5) atom. The H(11)-O(5) bond length is 1.05 Å. There are six 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 distorted single-bond geometry to one Cu(1) and one C(16) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Cu(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(16) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one C(8), one H(10), and one H(11) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one C(15), one H(8), and one H(9) atom. Linkers: 2 [CH]N([CH])c1cc(C([O])=O)cc(C([O])=O)c1.[OH].[OH].[c]1[c]cccc1 ,1 [CH]N([CH]c1[c]cccc1)c1cc(C([O])=O)cc(C([O])=O)c1.[OH].[OH] ,1 [OH].[O]C(=O)c1cc(C([O])=O)cc(N([CH]O)[CH]c2[c]cccc2)c1 ,5 [O]C(=O)c1cc(C([O])=O)cc(N2[C@H](O)c3ccccc3[C@@H]2O)c1 ,6 [OH].[OH].[O]C(=O)c1cc(C([O])=O)cc(N2[CH]c3ccccc3[CH]2)c1 ,2 [O]C(=O)c1cc(C([O])=O)cc(N([CH]O)[C@@H](O)c2[c]cccc2)c1 ,1 [O]C(=O)c1cc(C([O])=O)cc(N([CH]O)[CH]O)c1.[c]1[c]cccc1. 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 8.36 A, density 1.32 g/cm3, surface area 3790.32 m2/g, accessible volume 0.46 cm3/g

OPIXUI_clean

Cu2C16NH11O9 crystallizes in the orthorhombic Fddd space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 6-coordinate geometry to one H(1), one O(2), one O(7), one O(8), and two equivalent O(1) atoms. The Cu(1)-H(1) bond length is 1.98 Å. The Cu(1)-O(2) bond length is 2.13 Å. The Cu(1)-O(7) bond length is 1.94 Å. The Cu(1)-O(8) bond length is 1.96 Å. There is one shorter (1.98 Å) and one longer (1.99 Å) Cu(1)-O(1) bond length. In the second Cu site, Cu(2) is bonded in a distorted trigonal pyramidal geometry to one O(1), one O(3), one O(6), and one O(9) atom. The Cu(2)-O(1) bond length is 1.94 Å. The Cu(2)-O(3) bond length is 2.22 Å. The Cu(2)-O(6) bond length is 1.96 Å. The Cu(2)-O(9) bond length is 1.97 Å. There are sixteen inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(3), one O(2), and one O(3) atom. The C(1)-C(3) bond length is 1.51 Å. The C(1)-O(2) bond length is 1.25 Å. The C(1)-O(3) bond length is 1.28 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(4), and one O(5) atom. The C(2)-C(4) bond length is 1.48 Å. The C(2)-O(4) bond length is 1.28 Å. The C(2)-O(5) bond length is 1.23 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(6) atom. The C(3)-C(4) bond length is 1.45 Å. The C(3)-C(6) bond length is 1.36 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(5) atom. The C(4)-C(5) bond length is 1.38 Å. In the fifth C site, C(5) is bonded in a 3-coordinate geometry to one C(4), one C(8), and one N(1) atom. The C(5)-C(8) bond length is 1.49 Å. The C(5)-N(1) bond length is 1.37 Å. In the sixth C site, C(6) is bonded in a 3-coordinate geometry to one C(3), one C(7), and one N(1) atom. The C(6)-C(7) bond length is 1.50 Å. The C(6)-N(1) bond length is 1.39 Å. In the seventh C site, C(7) is bonded in a trigonal non-coplanar geometry to one C(6), one H(2), one H(3), and one H(4) atom. The C(7)-H(2) bond length is 0.96 Å. The C(7)-H(3) bond length is 0.96 Å. The C(7)-H(4) bond length is 0.96 Å. In the eighth C site, C(8) is bonded in a trigonal non-coplanar geometry to one C(5), one H(5), one H(6), and one H(7) atom. The C(8)-H(5) bond length is 0.96 Å. The C(8)-H(6) bond length is 0.96 Å. The C(8)-H(7) bond length is 0.96 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(10), one C(14), and one N(1) atom. The C(9)-C(10) bond length is 1.38 Å. The C(9)-C(14) bond length is 1.41 Å. The C(9)-N(1) bond length is 1.44 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(11), one C(9), and one H(8) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-H(8) 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(16) atom. The C(11)-C(12) bond length is 1.40 Å. The C(11)-C(16) bond length is 1.51 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(9) atom. The C(12)-C(13) bond length is 1.40 Å. The C(12)-H(9) 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(15) atom. The C(13)-C(14) bond length is 1.39 Å. The C(13)-C(15) bond length is 1.51 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(10) atom. The C(14)-H(10) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(6), and one O(7) atom. The C(15)-O(6) bond length is 1.24 Å. The C(15)-O(7) 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(11), one O(8), and one O(9) atom. The C(16)-O(8) bond length is 1.24 Å. The C(16)-O(9) bond length is 1.27 Å. N(1) is bonded in a trigonal planar geometry to one C(5), one C(6), and one C(9) atom. There are eleven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one Cu(1) and one O(1) atom. The H(1)-O(1) bond length is 0.91 Å. 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(7) 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) 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(8) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(10) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(12) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(14) atom. In the eleventh H site, H(11) is bonded in a distorted single-bond geometry to one O(3) and one O(4) atom. The H(11)-O(3) bond length is 1.64 Å. The H(11)-O(4) bond length is 0.87 Å. There are nine inequivalent O sites. In the first O site, O(3) is bonded in a distorted trigonal planar geometry to one Cu(2), one C(1), and one H(11) atom. In the second O site, O(4) is bonded in a water-like geometry to one C(2) and one H(11) atom. In the third O site, O(5) is bonded in a single-bond geometry to one C(2) atom. In the fourth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Cu(2) and one C(15) atom. In the fifth O site, O(7) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(15) atom. In the sixth O site, O(8) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(16) atom. In the seventh O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(16) atom. In the eighth O site, O(1) is bonded in a distorted single-bond geometry to one Cu(2), two equivalent Cu(1), and one H(1) atom. In the ninth O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Cu(1) and one C(1) atom. Linkers: 32 Cc1c(C([O])=O)c(C(=O)O)c(C)n1-c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 5 O=[C]O[Cu@@]1(O)O[C]O[Cu]O[C]O[Cu]2(O)O[C]O[Cu](O[C]O2)O[C]O1 ,3 O=[C]O[Cu@]1(O)O[C]O[Cu]O[C]O[Cu@](O)(O[C]=O)O[C]O[Cu]O[C]O1 ,3 O[Cu@]12O[C]O[Cu](O[C]O1)O[C]O[Cu@]1(O)O[C]O[Cu](O[C]O2)O[C]O1 ,4 O[Cu@]12O[C]O[Cu]3(O[C]O[Cu@]4(O)O[C]O[Cu]3(O[C]O1)O[C]O4)O[C]O2 ,1 O=[C]O[Cu@]1(O)O[C]O[Cu]O[C]O[Cu]2(O)O[C]O[Cu](O[C]O2)O[C]O1. The MOF has largest included sphere 8.42 A, density 1.03 g/cm3, surface area 3750.26 m2/g, accessible volume 0.64 cm3/g

CIGFAB_clean

Tb2C18H7S3O13 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 6-coordinate geometry to one O(10), one O(11), one O(17), one O(18), one O(24), and one O(26) atom. The Tb(1)-O(10) bond length is 2.56 Å. The Tb(1)-O(11) bond length is 2.43 Å. The Tb(1)-O(17) bond length is 2.27 Å. The Tb(1)-O(18) bond length is 2.29 Å. The Tb(1)-O(24) bond length is 2.35 Å. The Tb(1)-O(26) bond length is 2.29 Å. In the second Tb site, Tb(2) is bonded in a 6-coordinate geometry to one O(1), one O(12), one O(4), one O(6), one O(7), and one O(8) atom. The Tb(2)-O(1) bond length is 2.31 Å. The Tb(2)-O(12) bond length is 2.26 Å. The Tb(2)-O(4) bond length is 2.27 Å. The Tb(2)-O(6) bond length is 2.42 Å. The Tb(2)-O(7) bond length is 2.54 Å. The Tb(2)-O(8) bond length is 2.38 Å. In the third Tb site, Tb(3) is bonded in a 7-coordinate geometry to one O(13), one O(14), one O(15), one O(16), one O(25), one O(5), and one O(9) atom. The Tb(3)-O(13) bond length is 2.42 Å. The Tb(3)-O(14) bond length is 2.51 Å. The Tb(3)-O(15) bond length is 2.44 Å. The Tb(3)-O(16) bond length is 2.33 Å. The Tb(3)-O(25) bond length is 2.24 Å. The Tb(3)-O(5) bond length is 2.37 Å. The Tb(3)-O(9) bond length is 2.27 Å. In the fourth Tb site, Tb(4) is bonded in a 7-coordinate geometry to one O(19), one O(2), one O(20), one O(21), one O(22), one O(23), and one O(3) atom. The Tb(4)-O(19) bond length is 2.38 Å. The Tb(4)-O(2) bond length is 2.23 Å. The Tb(4)-O(20) bond length is 2.53 Å. The Tb(4)-O(21) bond length is 2.42 Å. The Tb(4)-O(22) bond length is 2.42 Å. The Tb(4)-O(23) bond length is 2.28 Å. The Tb(4)-O(3) bond length is 2.34 Å. There are thirty-six inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(24), one O(6), and one O(7) atom. The C(1)-C(24) bond length is 1.46 Å. The C(1)-O(6) bond length is 1.26 Å. The C(1)-O(7) bond length is 1.26 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(1), and one O(2) atom. The C(2)-C(3) bond length is 1.47 Å. The C(2)-O(1) bond length is 1.25 Å. The C(2)-O(2) bond length is 1.25 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one S(2) atom. The C(3)-C(4) bond length is 1.36 Å. The C(3)-S(2) bond length is 1.70 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one H(1) atom. The C(4)-C(5) bond length is 1.41 Å. The C(4)-H(1) bond length is 0.95 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 1.35 Å. The C(5)-H(2) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(31), one C(5), and one S(2) atom. The C(6)-C(31) bond length is 1.47 Å. The C(6)-S(2) bond length is 1.71 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(8), and one O(9) atom. The C(7)-C(8) bond length is 1.47 Å. The C(7)-O(8) bond length is 1.24 Å. The C(7)-O(9) bond length is 1.25 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(7), one C(9), and one S(4) atom. The C(8)-C(9) bond length is 1.38 Å. The C(8)-S(4) bond length is 1.71 Å. In the ninth C site, C(9) is bonded in a single-bond geometry to one C(8) and one H(3) atom. The C(9)-H(3) bond length is 0.95 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(11) and one H(4) atom. The C(10)-C(11) bond length is 1.35 Å. The C(10)-H(4) bond length is 0.95 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one S(4) atom. The C(11)-C(12) bond length is 1.47 Å. The C(11)-S(4) bond length is 1.71 Å. In the twelfth C site, C(12) is bonded in a bent 120 degrees geometry to one C(11), one O(10), and one O(11) atom. The C(12)-O(10) bond length is 1.27 Å. The C(12)-O(11) bond length is 1.25 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(12), and one O(5) atom. The C(13)-C(14) bond length is 1.47 Å. The C(13)-O(12) bond length is 1.26 Å. The C(13)-O(5) bond length is 1.26 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one S(5) atom. The C(14)-C(15) bond length is 1.36 Å. The C(14)-S(5) bond length is 1.71 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(14) and one H(5) atom. The C(15)-H(5) bond length is 0.95 Å. In the sixteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(17) and one H(6) atom. The C(16)-C(17) bond length is 1.36 Å. The C(16)-H(6) bond length is 0.95 Å. In the seventeenth C site, C(17) is bonded in a trigonal planar geometry to one C(16), one C(29), and one S(5) atom. The C(17)-C(29) bond length is 1.46 Å. The C(17)-S(5) bond length is 1.71 Å. In the eighteenth C site, C(18) is bonded in a bent 120 degrees geometry to one C(32), one O(13), and one O(14) atom. The C(18)-C(32) bond length is 1.46 Å. The C(18)-O(13) bond length is 1.27 Å. The C(18)-O(14) bond length is 1.25 Å. In the nineteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one C(20), one O(3), and one O(4) atom. The C(19)-C(20) bond length is 1.49 Å. The C(19)-O(3) bond length is 1.24 Å. The C(19)-O(4) bond length is 1.25 Å. In the twentieth C site, C(20) is bonded in a trigonal planar geometry to one C(19), one C(21), and one S(3) atom. The C(20)-C(21) bond length is 1.36 Å. The C(20)-S(3) bond length is 1.70 Å. In the twenty-first C site, C(21) is bonded in a distorted single-bond geometry to one C(20), one C(22), and one H(7) atom. The C(21)-C(22) bond length is 1.40 Å. The C(21)-H(7) bond length is 0.95 Å. In the twenty-second C site, C(22) is bonded in a distorted trigonal planar geometry to one C(21), one C(23), and one H(8) atom. The C(22)-C(23) bond length is 1.36 Å. The C(22)-H(8) bond length is 0.95 Å. In the twenty-third C site, C(23) is bonded in a trigonal planar geometry to one C(22), one C(30), and one S(3) atom. The C(23)-C(30) bond length is 1.47 Å. The C(23)-S(3) bond length is 1.71 Å. In the twenty-fourth C site, C(24) is bonded in a trigonal planar geometry to one C(1), one C(25), and one S(1) atom. The C(24)-C(25) bond length is 1.37 Å. The C(24)-S(1) bond length is 1.71 Å. In the twenty-fifth C site, C(25) is bonded in a distorted single-bond geometry to one C(24) and one H(9) atom. The C(25)-H(9) bond length is 0.95 Å. In the twenty-sixth C site, C(26) is bonded in a distorted single-bond geometry to one C(27) and one H(10) atom. The C(26)-C(27) bond length is 1.37 Å. The C(26)-H(10) bond length is 0.95 Å. In the twenty-seventh C site, C(27) is bonded in a trigonal planar geometry to one C(26), one C(28), and one S(1) atom. The C(27)-C(28) bond length is 1.48 Å. The C(27)-S(1) bond length is 1.71 Å. In the twenty-eighth C site, C(28) is bonded in a bent 120 degrees geometry to one C(27), one O(18), and one O(19) atom. The C(28)-O(18) bond length is 1.25 Å. The C(28)-O(19) bond length is 1.24 Å. In the twenty-ninth C site, C(29) is bonded in a bent 120 degrees geometry to one C(17), one O(20), and one O(21) atom. The C(29)-O(20) bond length is 1.26 Å. The C(29)-O(21) bond length is 1.27 Å. In the thirtieth C site, C(30) is bonded in a distorted bent 120 degrees geometry to one C(23), one O(25), and one O(26) atom. The C(30)-O(25) bond length is 1.25 Å. The C(30)-O(26) bond length is 1.25 Å. In the thirty-first C site, C(31) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(16), and one O(17) atom. The C(31)-O(16) bond length is 1.25 Å. The C(31)-O(17) bond length is 1.24 Å. In the thirty-second C site, C(32) is bonded in a trigonal planar geometry to one C(18), one C(35), and one S(6) atom. The C(32)-C(35) bond length is 1.37 Å. The C(32)-S(6) bond length is 1.71 Å. In the thirty-third C site, C(33) is bonded in a trigonal planar geometry to one C(34), one C(36), and one S(6) atom. The C(33)-C(34) bond length is 1.47 Å. The C(33)-C(36) bond length is 1.38 Å. The C(33)-S(6) bond length is 1.70 Å. In the thirty-fourth C site, C(34) is bonded in a distorted bent 120 degrees geometry to one C(33), one O(23), and one O(24) atom. The C(34)-O(23) bond length is 1.25 Å. The C(34)-O(24) bond length is 1.24 Å. In the thirty-fifth C site, C(35) is bonded in a distorted single-bond geometry to one C(32) and one H(11) atom. The C(35)-H(11) bond length is 0.95 Å. In the thirty-sixth C site, C(36) is bonded in a single-bond geometry to one C(33) and one H(12) atom. The C(36)-H(12) bond length is 0.95 Å. There are thirteen 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. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(15) 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(21) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(22) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(25) 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(35) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(36) atom. In the thirteenth H site, H(13,14) is bonded in a single-bond geometry to one O(15) atom. The H(13,14)-O(15) bond length is 0.84 Å. There are six inequivalent S sites. In the first S site, S(1) is bonded in an L-shaped geometry to one C(24) and one C(27) atom. In the second S site, S(2) is bonded in an L-shaped geometry to one C(3) and one C(6) atom. In the third S site, S(3) is bonded in an L-shaped geometry to one C(20) and one C(23) atom. In the fourth S site, S(4) is bonded in an L-shaped geometry to one C(11) and one C(8) atom. In the fifth S site, S(5) is bonded in an L-shaped geometry to one C(14) and one C(17) atom. In the sixth S site, S(6) is bonded in an L-shaped geometry to one C(32) and one C(33) atom. There are twenty-six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Tb(2) and one C(2) atom. In the second O site, O(2) is bonded in a linear geometry to one Tb(4) and one C(2) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Tb(4) and one C(19) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Tb(2) and one C(19) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Tb(3) and one C(13) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Tb(2) and one C(1) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Tb(2) and one C(1) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Tb(2) and one C(7) atom. In the ninth O site, O(9) is bonded in a linear geometry to one Tb(3) and one C(7) 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 distorted single-bond geometry to one Tb(1) and one C(12) atom. In the twelfth O site, O(12) is bonded in a distorted linear geometry to one Tb(2) and one C(13) atom. In the thirteenth O site, O(13) is bonded in a distorted L-shaped geometry to one Tb(3) and one C(18) atom. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one Tb(3) and one C(18) atom. In the fifteenth O site, O(15) is bonded in a distorted single-bond geometry to one Tb(3) and one H(13,14) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 150 degrees geometry to one Tb(3) and one C(31) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 150 degrees geometry to one Tb(1) and one C(31) atom. In the eighteenth O site, O(18) is bonded in a distorted single-bond geometry to one Tb(1) and one C(28) atom. In the nineteenth O site, O(19) is bonded in a distorted bent 120 degrees geometry to one Tb(4) and one C(28) atom. In the twentieth O site, O(20) is bonded in a distorted single-bond geometry to one Tb(4) and one C(29) atom. In the twenty-first O site, O(21) is bonded in a distorted L-shaped geometry to one Tb(4) and one C(29) atom. In the twenty-second O site, O(22) is bonded in a distorted single-bond geometry to one Tb(4) and one H(13,14) atom. The O(22)-H(13,14) bond length is 0.84 Å. In the twenty-third O site, O(23) is bonded in a distorted linear geometry to one Tb(4) and one C(34) atom. In the twenty-fourth O site, O(24) is bonded in a bent 120 degrees geometry to one Tb(1) and one C(34) atom. In the twenty-fifth O site, O(25) is bonded in a linear geometry to one Tb(3) and one C(30) atom. In the twenty-sixth O site, O(26) is bonded in a distorted bent 150 degrees geometry to one Tb(1) and one C(30) atom. Linkers: 12 [O]C(=O)c1ccc(C([O])=O)s1. Metal clusters: 8 [Tb]. The MOF has largest included sphere 5.06 A, density 1.73 g/cm3, surface area 2857.18 m2/g, accessible volume 0.27 cm3/g

QAPQEE_clean

AgH8(C5N3)2(CH)2 crystallizes in the monoclinic C2/c space group. The structure consists of sixteen 02329_fluka molecules inside a AgH8(C5N3)2 framework. In the AgH8(C5N3)2 framework, Ag(1) is bonded in a rectangular see-saw-like geometry to one N(1), one N(2), one N(3), and one N(4) atom. The Ag(1)-N(1) bond length is 2.38 Å. The Ag(1)-N(2) bond length is 2.25 Å. The Ag(1)-N(3) bond length is 2.35 Å. The Ag(1)-N(4) bond length is 2.35 Å. There are ten 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 H(1) atom. The C(1)-C(2) bond length is 1.38 Å. 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 trigonal planar geometry to one C(1), one C(11), and one C(3) atom. The C(2)-C(11) bond length is 1.47 Å. The C(2)-C(3) bond length is 1.39 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 0.95 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. In the fifth 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 1.34 Å. The C(6)-H(5) bond length is 0.95 Å. In the sixth C site, C(8) is bonded in a single-bond geometry to one C(9) and one H(7) atom. The C(8)-C(9) bond length is 1.38 Å. The C(8)-H(7) bond length is 0.95 Å. In the seventh C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(8) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-C(12) bond length is 1.47 Å. In the eighth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(9), one N(2), and one H(8) atom. The C(10)-N(2) bond length is 1.34 Å. The C(10)-H(8) bond length is 0.95 Å. In the ninth C site, C(11) is bonded in a distorted trigonal planar geometry to one C(2), one N(4), and one N(5) atom. The C(11)-N(4) bond length is 1.31 Å. The C(11)-N(5) bond length is 1.37 Å. In the tenth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(9), one N(3), and one N(5) atom. The C(12)-N(3) bond length is 1.31 Å. The C(12)-N(5) bond length is 1.36 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Ag(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 Ag(1), one C(10), and one C(6) atom. In the third N site, N(3) is bonded in a 3-coordinate geometry to one Ag(1), one C(12), and one N(4) atom. The N(3)-N(4) bond length is 1.39 Å. In the fourth N site, N(4) is bonded in a 3-coordinate geometry to one Ag(1), one C(11), and one N(3) atom. In the fifth N site, N(5) is bonded in a distorted trigonal planar geometry to one C(11), one C(12), and one N(6) atom. The N(5)-N(6) bond length is 1.41 Å. In the sixth N site, N(6) is bonded in a distorted bent 120 degrees geometry to one N(5), one H(10), and one H(9) atom. The N(6)-H(10) bond length is 0.92 Å. The N(6)-H(9) bond length is 0.86 Å. There are eight 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(4) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(7) 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(10) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one N(6) atom. In the eighth H site, H(10) is bonded in a single-bond geometry to one N(6) atom. Linkers: 8 Nn1c(-c2cccnc2)nnc1-c1cccnc1. Metal clusters: 4 [N]1[N][Ag][N][N][Ag]1. The MOF has largest included sphere 4.84 A, density 1.27 g/cm3, surface area 4098.44 m2/g, accessible volume 0.41 cm3/g

MUVNEX_clean

Mo6Mn2P4O25 crystallizes in the monoclinic C2/c space group. There are six inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(12), one O(16), one O(18), one O(25), and one O(4) atom to form distorted MoO5 square pyramids that share a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one P(3)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 45°. The Mo(1)-O(12) bond length is 1.98 Å. The Mo(1)-O(16) bond length is 2.04 Å. The Mo(1)-O(18) bond length is 2.32 Å. The Mo(1)-O(25) bond length is 1.93 Å. The Mo(1)-O(4) bond length is 2.10 Å. In the second Mo site, Mo(2) is bonded to one O(13), one O(17), one O(18), one O(23), and one O(4) atom to form distorted MoO5 square pyramids that share a cornercorner with one Mn(2)O6 octahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, an edgeedge with one Mo(1)O5 square pyramid, and an edgeedge with one Mo(5)O5 square pyramid. The corner-sharing octahedral tilt angles are 45°. The Mo(2)-O(13) bond length is 1.93 Å. The Mo(2)-O(17) bond length is 2.06 Å. The Mo(2)-O(18) bond length is 2.29 Å. The Mo(2)-O(23) bond length is 1.97 Å. The Mo(2)-O(4) bond length is 2.09 Å. In the third Mo site, Mo(3) is bonded to one O(12), one O(15), one O(20), one O(25), 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(2)O4 tetrahedra, a cornercorner with one P(3)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 46°. The Mo(3)-O(12) bond length is 1.97 Å. The Mo(3)-O(15) bond length is 2.03 Å. The Mo(3)-O(20) bond length is 2.26 Å. The Mo(3)-O(25) bond length is 1.94 Å. The Mo(3)-O(9) bond length is 2.11 Å. In the fourth Mo site, Mo(4) is bonded to one O(14), one O(20), one O(3), one O(7), 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(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, an edgeedge with one Mo(3)O5 square pyramid, and an edgeedge with one Mo(6)O5 square pyramid. The corner-sharing octahedral tilt angles are 47°. The Mo(4)-O(14) bond length is 1.94 Å. The Mo(4)-O(20) bond length is 2.26 Å. The Mo(4)-O(3) bond length is 1.97 Å. The Mo(4)-O(7) bond length is 2.05 Å. The Mo(4)-O(9) bond length is 2.12 Å. In the fifth Mo site, Mo(5) is bonded to one O(10), one O(13), one O(19), one O(23), 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(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, an edgeedge with one Mo(2)O5 square pyramid, and an edgeedge with one Mo(6)O5 square pyramid. The corner-sharing octahedral tilt angles are 46°. The Mo(5)-O(10) bond length is 2.02 Å. The Mo(5)-O(13) bond length is 1.95 Å. The Mo(5)-O(19) bond length is 2.29 Å. The Mo(5)-O(23) bond length is 1.98 Å. The Mo(5)-O(5) bond length is 2.10 Å. In the sixth Mo site, Mo(6) is bonded to one O(14), one O(19), one O(3), one O(5), and one O(8) 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(3)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 47°. The Mo(6)-O(14) bond length is 1.94 Å. The Mo(6)-O(19) bond length is 2.24 Å. The Mo(6)-O(3) bond length is 1.97 Å. The Mo(6)-O(5) bond length is 2.11 Å. The Mo(6)-O(8) bond length is 2.11 Å. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(11), one O(21), one O(22), and one O(24) atom to form MnO4 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(4)O4 tetrahedra. The Mn(1)-O(11) bond length is 2.03 Å. The Mn(1)-O(21) bond length is 2.06 Å. The Mn(1)-O(22) bond length is 2.07 Å. The Mn(1)-O(24) bond length is 2.01 Å. In the second Mn site, Mn(2) is bonded to two equivalent O(12), two equivalent O(23), and two equivalent O(3) 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, corners with two equivalent Mo(5)O5 square pyramids, and corners with two equivalent Mo(6)O5 square pyramids. Both Mn(2)-O(12) bond lengths are 2.16 Å. Both Mn(2)-O(23) bond lengths are 2.21 Å. Both Mn(2)-O(3) bond lengths are 2.22 Å. In the third Mn site, Mn(3) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(6) atoms. Both Mn(3)-O(1) bond lengths are 2.19 Å. Both Mn(3)-O(6) bond lengths are 2.16 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(2), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Mo(5)O5 square pyramid, a cornercorner with one Mo(6)O5 square pyramid, and a cornercorner with one Mn(1)O4 tetrahedra. The P(1)-O(10) bond length is 1.49 Å. The P(1)-O(11) bond length is 1.50 Å. The P(1)-O(2) bond length is 1.56 Å. The P(1)-O(8) bond length is 1.55 Å. In the second P site, P(2) is bonded to one O(15), one O(21), one O(6), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Mo(3)O5 square pyramid, a cornercorner with one Mo(4)O5 square pyramid, and a cornercorner with one Mn(1)O4 tetrahedra. The P(2)-O(15) bond length is 1.56 Å. The P(2)-O(21) bond length is 1.53 Å. The P(2)-O(6) bond length is 1.49 Å. The P(2)-O(7) bond length is 1.55 Å. In the third P site, P(3) is bonded to one O(1), one O(18), one O(19), and one O(20) atom to form PO4 tetrahedra that share 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, a cornercorner with one Mo(5)O5 square pyramid, and a cornercorner with one Mo(6)O5 square pyramid. The P(3)-O(1) bond length is 1.50 Å. The P(3)-O(18) bond length is 1.56 Å. The P(3)-O(19) bond length is 1.56 Å. The P(3)-O(20) bond length is 1.56 Å. In the fourth P site, P(4) is bonded to one O(16), one O(17), one O(22), and one O(24) atom to form PO4 tetrahedra that share a cornercorner with one Mo(1)O5 square pyramid, a cornercorner with one Mo(2)O5 square pyramid, and corners with two equivalent Mn(1)O4 tetrahedra. The P(4)-O(16) bond length is 1.54 Å. The P(4)-O(17) bond length is 1.53 Å. The P(4)-O(22) bond length is 1.52 Å. The P(4)-O(24) bond length is 1.52 Å. There are twenty-five inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Mn(3) and one P(3) atom. In the second O site, O(2) is bonded in a single-bond geometry to one P(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Mo(4), one Mo(6), and one Mn(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Mo(1) and one Mo(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Mo(5) and one Mo(6) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Mn(3) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Mo(4) and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Mo(6) and one P(1) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Mo(3) and one Mo(4) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Mo(5) and one P(1) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Mo(1), one Mo(3), and one Mn(2) atom. In the thirteenth O site, O(13) is bonded in an L-shaped geometry to one Mo(2) and one Mo(5) atom. In the fourteenth O site, O(14) is bonded in an L-shaped geometry to one Mo(4) and one Mo(6) atom. In the fifteenth O site, O(15) is bonded in a distorted single-bond geometry to one Mo(3) and one P(2) atom. In the sixteenth O site, O(16) is bonded in a distorted single-bond geometry to one Mo(1) and one P(4) atom. In the seventeenth O site, O(17) is bonded in a distorted single-bond geometry to one Mo(2) and one P(4) atom. In the eighteenth O site, O(18) is bonded in a distorted single-bond geometry to one Mo(1), one Mo(2), and one P(3) atom. In the nineteenth O site, O(19) is bonded in a distorted single-bond geometry to one Mo(5), one Mo(6), and one P(3) atom. In the twentieth O site, O(20) is bonded in a distorted single-bond geometry to one Mo(3), one Mo(4), and one P(3) atom. In the twenty-first O site, O(21) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one P(2) atom. In the twenty-second O site, O(22) is bonded in a bent 120 degrees geometry to one Mn(1) and one P(4) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Mo(2), one Mo(5), and one Mn(2) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(4) atom. In the twenty-fifth O site, O(25) is bonded in an L-shaped geometry to one Mo(1) and one Mo(3) atom. Linkers: 32 [O]P([O])([O])=O. Metal clusters: 16 [Mn] ,48 [Mo]. The MOF has largest included sphere 5.39 A, density 2.22 g/cm3, surface area 1818.62 m2/g, accessible volume 0.21 cm3/g

YIHBIC_clean

CdH6(C2N)3(C3H2)3 is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twelve 2,3-dimethyl-1,3-butadiene molecules and eight CdH6(C2N)3 clusters. In each CdH6(C2N)3 cluster, Cd(1) is bonded in a T-shaped geometry to one N(1), one N(2), and one N(3) atom. The Cd(1)-N(1) bond length is 2.34 Å. The Cd(1)-N(2) bond length is 2.50 Å. The Cd(1)-N(3) bond length is 2.44 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(1,4) atom. The C(1)-N(1) bond length is 1.33 Å. The C(1)-H(1,4) bond length is 0.93 Å. In the second C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1,4) atom. The C(5)-N(1) bond length is 1.33 Å. The C(5)-H(1,4) bond length is 0.93 Å. In the third C site, C(6) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(5,8) atom. The C(6)-N(2) bond length is 1.34 Å. The C(6)-H(5,8) bond length is 0.93 Å. In the fourth C site, C(10) is bonded in a 2-coordinate geometry to one N(2) and one H(5,8) atom. The C(10)-N(2) bond length is 1.33 Å. The C(10)-H(5,8) bond length is 0.93 Å. In the fifth 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 1.33 Å. The C(13)-H(10) bond length is 0.93 Å. In the sixth 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 1.33 Å. The C(14)-H(11) bond length is 0.93 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(5) atom. In the second N site, N(3) is bonded in a trigonal planar geometry to one Cd(1), one C(13), and one C(14) atom. In the third N site, N(2) is bonded in a trigonal planar geometry to one Cd(1), one C(10), and one C(6) atom. There are four inequivalent H sites. In the first H site, H(1,4) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(5,8) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(10) is bonded in a single-bond geometry to one C(13) atom. In the fourth H site, H(11) is bonded in a single-bond geometry to one C(14) atom. Linkers: 12 c1cc(-c2ccncc2)ccn1. Metal clusters: 8 [Cd]. The MOF has largest included sphere 5.87 A, density 0.98 g/cm3, surface area 4583.95 m2/g, accessible volume 0.66 cm3/g

OTAVUB_clean

EuC18H12(NO3)2(CH)6 crystallizes in the orthorhombic Pccn space group. The structure consists of twenty-four 02329_fluka molecules inside a EuC18H12(NO3)2 framework. In the EuC18H12(NO3)2 framework, Eu(1) is bonded in a distorted pentagonal pyramidal geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Both Eu(1)-O(1) bond lengths are 2.38 Å. Both Eu(1)-O(2) bond lengths are 2.48 Å. Both Eu(1)-O(3) bond lengths are 2.32 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(3) 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(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(4), and one C(5) atom. The C(2)-C(4) bond length is 1.37 Å. The C(2)-C(5) bond length is 1.40 Å. In the third C site, C(4) is bonded in a distorted single-bond geometry to one C(2) and one H(2,3) atom. The C(4)-H(2,3) bond length is 0.93 Å. In the fourth C site, C(5) is bonded in a distorted single-bond geometry to one C(2) and one H(2,3) atom. The C(5)-H(2,3) bond length is 0.93 Å. In the fifth C site, C(8) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(8) atom. The C(8)-C(11) bond length is 1.39 Å. The C(8)-C(12) bond length is 1.38 Å. The C(8)-C(8) bond length is 1.48 Å. In the sixth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(12), one N(1), and one H(6) atom. The C(9)-C(12) bond length is 1.37 Å. The C(9)-N(1) bond length is 1.34 Å. The C(9)-H(6) bond length is 0.93 Å. In the seventh C site, C(10) is bonded in a distorted trigonal planar geometry to one C(11), one N(1), and one H(7) atom. The C(10)-C(11) bond length is 1.37 Å. The C(10)-N(1) bond length is 1.34 Å. The C(10)-H(7) bond length is 0.93 Å. In the eighth C site, C(11) is bonded in a distorted single-bond geometry to one C(10), one C(8), and one H(8) atom. The C(11)-H(8) 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), one C(9), and one H(9) atom. The C(12)-H(9) bond length is 0.93 Å. N(1) is bonded in a trigonal planar geometry to one C(10), one C(9), and one O(2) atom. The N(1)-O(2) bond length is 1.34 Å. There are five inequivalent H sites. In the first H site, H(2,3) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(6) is bonded in a single-bond geometry to one C(9) 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. In the fifth H site, H(9) is bonded in a single-bond geometry to one C(12) atom. There are three 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(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Eu(1) and one N(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Eu(1) and one C(1) atom. Linkers: 4 [O-][n+]1ccc(-c2cc[n+]([O-])cc2)cc1. Metal clusters: 4 [Eu]. The MOF has largest included sphere 5.62 A, density 1.09 g/cm3, surface area 4227.45 m2/g, accessible volume 0.43 cm3/g

UXEDIL01_clean

ErH4(CO2)4 crystallizes in the orthorhombic C222_1 space group. Er(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 Er(1)-O(1) bond lengths are 2.29 Å. Both Er(1)-O(2) bond lengths are 2.41 Å. Both Er(1)-O(3) bond lengths are 2.39 Å. Both Er(1)-O(4) bond lengths are 2.33 Å. There are three inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one H(1), one O(3), and one O(4) atom. The C(1)-H(1) bond length is 0.93 Å. The C(1)-O(3) bond length is 1.23 Å. The C(1)-O(4) bond length is 1.25 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 1.23 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one H(3) and two equivalent O(2) atoms. The C(3)-H(3) bond length is 0.93 Å. Both C(3)-O(2) bond lengths are 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(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 bent 150 degrees geometry to one Er(1) and one C(2) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Er(1) and one C(3) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Er(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Er(1) and one C(1) atom. Linkers: 14 [O]C=O. Metal clusters: 4 [Er]. The MOF has largest included sphere 3.95 A, density 2.24 g/cm3, surface area 2431.37 m2/g, accessible volume 0.21 cm3/g

OTODEI_clean

AgH20(C4N)4AgH16(C6N)2 is Indium-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four AgH16(C6N)2 clusters and four AgH20(C4N)4 clusters. In each AgH16(C6N)2 cluster, Ag(2) is bonded in a linear geometry to two equivalent N(3) atoms. Both Ag(2)-N(3) bond lengths are 2.22 Å. There are six inequivalent C sites. In the first C site, C(9) is bonded in a 3-coordinate geometry to one N(3) and two equivalent H(11,12) atoms. The C(9)-N(3) bond length is 1.49 Å. Both C(9)-H(11,12) bond lengths are 0.99 Å. In the second C site, C(11) is bonded in a 3-coordinate geometry to one C(12); one N(3); and two equivalent H(15,16) atoms. The C(11)-C(12) bond length is 1.50 Å. The C(11)-N(3) bond length is 1.49 Å. Both C(11)-H(15,16) bond lengths are 0.99 Å. In the third C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(14) atom. The C(12)-C(13) bond length is 1.40 Å. The C(12)-C(14) bond length is 1.40 Å. In the fourth C site, C(14) is bonded in a distorted single-bond geometry to one C(12) and one H(18) atom. The C(14)-H(18) bond length is 0.95 Å. In the fifth C site, C(13) is bonded in a distorted single-bond geometry to one C(12) and one H(17) atom. The C(13)-H(17) bond length is 0.95 Å. In the sixth C site, C(8) is bonded in a 3-coordinate geometry to one N(3) and two equivalent H(9,10) atoms. The C(8)-N(3) bond length is 1.48 Å. Both C(8)-H(9,10) bond lengths are 0.99 Å. 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. There are five inequivalent H sites. In the first H site, H(9,10) is bonded in a single-bond geometry to one C(8) atom. In the second H site, H(11,12) is bonded in a single-bond geometry to one C(9) atom. In the third H site, H(15,16) is bonded in a single-bond geometry to one C(11) atom. In the fourth H site, H(17) is bonded in a single-bond geometry to one C(13) atom. In the fifth H site, H(18) is bonded in a single-bond geometry to one C(14) atom. In each AgH20(C4N)4 cluster, Ag(1) is bonded in a linear geometry to two equivalent N(1) atoms. Both Ag(1)-N(1) bond lengths are 2.13 Å. There are eight inequivalent C sites. In the first C site, C(10) is bonded in a distorted trigonal non-coplanar geometry to one N(2) and two equivalent H(13,14) atoms. The C(10)-N(2) bond length is 1.45 Å. Both C(10)-H(13,14) bond lengths are 0.99 Å. In the second C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one N(1), and one H(1) atom. The C(1)-C(2) bond length is 1.36 Å. The C(1)-N(1) bond length is 1.35 Å. The C(1)-H(1) bond length is 0.95 Å. In the third C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(2) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-H(2) bond length is 0.95 Å. In the fourth 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 1.39 Å. The C(3)-C(6) bond length is 1.50 Å. In the fifth C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one H(3) atom. The C(4)-C(5) bond length is 1.37 Å. The C(4)-H(3) bond length is 0.95 Å. In the sixth 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 1.34 Å. The C(5)-H(4) bond length is 0.95 Å. In the seventh C site, C(6) is bonded in a 3-coordinate geometry to one C(3); one N(2); and two equivalent H(5,6) atoms. The C(6)-N(2) bond length is 1.48 Å. Both C(6)-H(5,6) bond lengths are 0.99 Å. In the eighth C site, C(7) is bonded in a 3-coordinate geometry to one N(2) and two equivalent H(7,8) atoms. The C(7)-N(2) bond length is 1.47 Å. Both C(7)-H(7,8) bond lengths are 0.99 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(2) is bonded in a trigonal non-coplanar geometry to one C(10), one C(6), and one C(7) atom. There are seven 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(4) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(5,6) is bonded in a single-bond geometry to one C(6) atom. In the sixth H site, H(7,8) is bonded in a single-bond geometry to one C(7) atom. In the seventh H site, H(13,14) is bonded in a single-bond geometry to one C(10) atom. Linkers: 4 [N]/C=C\[C]CN1CCN(Cc2ccc(CN3CCN(Cc4ccncc4)CC3)cc2)CC1 ,6 c1cc(CN2CCN(Cc3ccc(CN4CCN(Cc5ccncc5)CC4)cc3)CC2)ccn1. Metal clusters: 8 [Ag]. The MOF has largest included sphere 4.84 A, density 1.18 g/cm3, surface area 4366.31 m2/g, accessible volume 0.45 cm3/g

CAHNEF_clean

Ag3C8P2H12S6(OF)4 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a 3-coordinate geometry to one S(4), one O(1), and one O(4) atom. The Ag(1)-S(4) bond length is 2.56 Å. The Ag(1)-O(1) bond length is 2.28 Å. The Ag(1)-O(4) bond length is 2.41 Å. In the second Ag site, Ag(2) is bonded in a 3-coordinate geometry to one S(5), one O(2), and one O(4) atom. The Ag(2)-S(5) bond length is 2.52 Å. The Ag(2)-O(2) bond length is 2.34 Å. The Ag(2)-O(4) bond length is 2.35 Å. In the third Ag site, Ag(3) is bonded in a 2-coordinate geometry to one S(2), one O(1), and one O(3) atom. The Ag(3)-S(2) bond length is 2.73 Å. The Ag(3)-O(1) bond length is 2.42 Å. The Ag(3)-O(3) bond length is 2.28 Å. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a trigonal non-coplanar geometry to one C(2) and three equivalent H(1,2,3) atoms. The C(1)-C(2) bond length is 1.53 Å. All C(1)-H(1,2,3) bond lengths are 0.98 Å. In the second C site, C(2) is bonded to one C(1), one S(1), one S(2), and one S(4) atom to form corner-sharing CCS3 tetrahedra. The C(2)-S(1) bond length is 1.81 Å. The C(2)-S(2) bond length is 1.82 Å. The C(2)-S(4) bond length is 1.82 Å. In the third C site, C(3) is bonded in a trigonal non-coplanar geometry to one C(4); one H(6); and two equivalent H(4,5) atoms. The C(3)-C(4) bond length is 1.53 Å. The C(3)-H(6) bond length is 0.98 Å. Both C(3)-H(4,5) bond lengths are 0.98 Å. In the fourth C site, C(4) is bonded to one C(3), one S(4), one S(5), and one S(6) atom to form corner-sharing CCS3 tetrahedra. The C(4)-S(4) bond length is 1.83 Å. The C(4)-S(5) bond length is 1.82 Å. The C(4)-S(6) bond length is 1.81 Å. In the fifth C site, C(5) is bonded in a trigonal non-coplanar geometry to one C(6); one H(9); and two equivalent H(7,8) atoms. The C(5)-C(6) bond length is 1.53 Å. The C(5)-H(9) bond length is 0.98 Å. Both C(5)-H(7,8) bond lengths are 0.98 Å. In the sixth C site, C(6) is bonded to one C(5), one S(1), one S(3), and one S(5) atom to form corner-sharing CCS3 tetrahedra. The C(6)-S(1) bond length is 1.81 Å. The C(6)-S(3) bond length is 1.82 Å. The C(6)-S(5) bond length is 1.82 Å. In the seventh C site, C(7) is bonded in a trigonal non-coplanar geometry to one C(8) and three equivalent H(10,11,12) atoms. The C(7)-C(8) bond length is 1.53 Å. All C(7)-H(10,11,12) bond lengths are 0.98 Å. In the eighth C site, C(8) is bonded to one C(7), one S(2), one S(3), and one S(6) atom to form corner-sharing CCS3 tetrahedra. The C(8)-S(2) bond length is 1.83 Å. The C(8)-S(3) bond length is 1.82 Å. The C(8)-S(6) bond length is 1.81 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one F(1), and one F(2) atom. The P(1)-O(1) bond length is 1.47 Å. The P(1)-O(2) bond length is 1.47 Å. The P(1)-F(1) bond length is 1.54 Å. The P(1)-F(2) bond length is 1.54 Å. In the second P site, P(2) is bonded in a tetrahedral geometry to one O(3), one O(4), one F(3), and one F(4) atom. The P(2)-O(3) bond length is 1.44 Å. The P(2)-O(4) bond length is 1.47 Å. The P(2)-F(3) bond length is 1.55 Å. The P(2)-F(4) bond length is 1.54 Å. There are six inequivalent H sites. In the first H site, H(1,2,3) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(4,5) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(6) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(7,8) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(9) is bonded in a single-bond geometry to one C(5) atom. In the sixth H site, H(10,11,12) is bonded in a single-bond geometry to one C(7) atom. There are six inequivalent S sites. In the first S site, S(1) is bonded in a distorted water-like geometry to one C(2) and one C(6) atom. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Ag(3), one C(2), and one C(8) atom. In the third S site, S(3) is bonded in a distorted water-like geometry to one C(6) and one C(8) atom. In the fourth S site, S(4) is bonded in a trigonal non-coplanar geometry to one Ag(1), one C(2), and one C(4) atom. In the fifth S site, S(5) is bonded in a distorted trigonal non-coplanar geometry to one Ag(2), one C(4), and one C(6) atom. In the sixth S site, S(6) is bonded in a water-like geometry to one C(4) and one C(8) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ag(1), one Ag(3), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ag(2) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ag(3) and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ag(1), one Ag(2), and one P(2) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one P(1) atom. In the second F site, F(2) is bonded in a single-bond geometry to one P(1) atom. In the third F site, F(3) is bonded in a single-bond geometry to one P(2) atom. In the fourth F site, F(4) is bonded in a single-bond geometry to one P(2) atom. Linkers: 4 C[C@]12S[C@]3(C)S[C@](C)(S1)S[C@](C)(S2)S3. Metal clusters: 2 F[P](F)(O[Ag])O[Ag]O[P](F)(F)O[Ag].F[P](F)(O[Ag])O[Ag]O[P](F)(F)O[Ag]. The MOF has largest included sphere 4.22 A, density 2.34 g/cm3, surface area 2814.80 m2/g, accessible volume 0.17 cm3/g

CECVAI_clean

Cu6C29H15(N4O3)3(CH)12(CHO)3 crystallizes in the cubic P2_13 space group. The structure consists of forty-eight 02329_fluka molecules and twelve methanol molecules inside a Cu6C29H15(N4O3)3 framework. In the Cu6C29H15(N4O3)3 framework, there are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to one N(1), one N(2), one O(1), and one O(3) atom. The Cu(1)-N(1) bond length is 1.95 Å. The Cu(1)-N(2) bond length is 1.93 Å. The Cu(1)-O(1) bond length is 1.89 Å. The Cu(1)-O(3) bond length is 2.00 Å. In the second Cu site, Cu(2) is bonded in a distorted see-saw-like geometry to one N(3), one N(4), one O(1), and one O(3) atom. The Cu(2)-N(3) bond length is 1.95 Å. The Cu(2)-N(4) bond length is 1.95 Å. The Cu(2)-O(1) bond length is 2.33 Å. The Cu(2)-O(3) bond length is 1.95 Å. There are eleven 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(2), and one H(2) atom. The C(1)-C(2) bond length is 1.42 Å. The C(1)-N(2) bond length is 1.32 Å. The C(1)-H(2) 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 1.44 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 O(1) atom. The C(3)-O(1) bond length is 1.32 Å. In the fourth C site, C(6) is bonded in a distorted single-bond geometry to one C(7) and one O(2) atom. The C(6)-C(7) bond length is 1.34 Å. The C(6)-O(2) bond length is 1.40 Å. In the fifth C site, C(7) is bonded in a distorted trigonal planar geometry to one C(2), one C(6), and one H(5) atom. 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(9), one N(4), and one H(7) atom. The C(8)-C(9) bond length is 1.44 Å. The C(8)-N(4) bond length is 1.29 Å. The C(8)-H(7) bond length is 0.95 Å. In the seventh C site, C(10) is bonded in a single-bond geometry to one C(9) and one O(3) atom. The C(10)-C(9) bond length is 1.42 Å. The C(10)-O(3) bond length is 1.31 Å. In the eighth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(14), and one C(8) atom. The C(9)-C(14) bond length is 1.43 Å. In the ninth C site, C(14) is bonded in a distorted single-bond geometry to one C(9) and one H(10) atom. The C(14)-H(10) bond length is 0.95 Å. In the tenth C site, C(15) is bonded in a trigonal planar geometry to three equivalent N(1) atoms. All C(15)-N(1) bond lengths are 1.33 Å. In the eleventh C site, C(16) is bonded in a trigonal planar geometry to three equivalent N(3) atoms. All C(16)-N(3) bond lengths are 1.33 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(15), and one N(2) atom. The N(1)-N(2) bond length is 1.38 Å. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(1), and one N(1) atom. In the third N site, N(3) is bonded in a 3-coordinate geometry to one Cu(2), one C(16), and one N(4) atom. The N(3)-N(4) bond length is 1.39 Å. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Cu(2), one C(8), and one N(3) atom. There are five inequivalent H sites. In the first H site, H(1) is bonded in a 1-coordinate 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(1) 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(7) is bonded in a single-bond geometry to one C(8) atom. In the fifth 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 3-coordinate geometry to one Cu(1), one Cu(2), and one C(3) atom. In the second O site, O(2) is bonded in a water-like geometry to one C(6) and one H(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), and one C(10) atom. Linkers: 8 [O]c1ccc(O)cc1/C=N/[N][C]([N]/N=C/c1cc(O)ccc1[O])[N]/N=C/c1cc(O)ccc1[O]. Metal clusters: 24 [Cu]. The MOF has largest included sphere 8.50 A, density 0.77 g/cm3, surface area 3880.20 m2/g, accessible volume 1.00 cm3/g

YUZCED_clean

ZnC5N8H6 crystallizes in the trigonal P3_121 space group. Zn(1) is bonded in a tetrahedral geometry to one N(1), one N(3), one N(5), and one N(6) atom. The Zn(1)-N(1) bond length is 1.96 Å. The Zn(1)-N(3) bond length is 1.98 Å. The Zn(1)-N(5) bond length is 1.98 Å. The Zn(1)-N(6) bond length is 1.97 Å. There are five 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 N(4) atom. The C(1)-N(1) bond length is 1.33 Å. The C(1)-N(3) bond length is 1.34 Å. The C(1)-N(4) bond length is 1.36 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(3), one N(2), and one N(3) atom. The C(2)-C(3) bond length is 1.50 Å. The C(2)-N(2) bond length is 1.31 Å. The C(2)-N(3) bond length is 1.38 Å. In the third C site, C(3) is bonded in a water-like geometry to one C(2), one C(4), one H(5), and one H(6) atom. The C(3)-C(4) bond length is 1.49 Å. The C(3)-H(5) bond length is 0.99 Å. The C(3)-H(6) bond length is 0.99 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one N(5), and one N(6) atom. The C(4)-N(5) bond length is 1.36 Å. The C(4)-N(6) bond length is 1.32 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 1.36 Å. The C(5)-N(7) bond length is 1.32 Å. The C(5)-N(8) bond length is 1.38 Å. There are eight 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 1.40 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 trigonal planar geometry to one Zn(1), one C(1), and one C(2) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one C(1), one H(1), and one H(2) atom. The N(4)-H(1) bond length is 0.95 Å. The N(4)-H(2) bond length is 0.91 Å. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Zn(1), one C(4), and one C(5) atom. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(4), and one N(7) atom. The N(6)-N(7) bond length is 1.40 Å. In the seventh N site, N(7) is bonded in a distorted water-like geometry to one C(5) and one N(6) atom. In the eighth N site, N(8) is bonded in a distorted trigonal non-coplanar geometry to one C(5), one H(3), and one H(4) atom. The N(8)-H(3) bond length is 0.95 Å. The N(8)-H(4) bond length is 0.91 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one N(8) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one N(8) atom. 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(3) atom. Linkers: 1 NC1=NN=C(CC2=NN=C(N)[N]2)[N]1 ,4 NC1=NN=C([N]1)CC1=[N]=C(N=N1)N ,1 NC1=NN=C(CC2=NC(N)=N[N]2)[N]1. Metal clusters: 6 [Zn]. The MOF has largest included sphere 5.25 A, density 1.46 g/cm3, surface area 3791.34 m2/g, accessible volume 0.35 cm3/g

XOSPEB_clean

In4P7(HO3)7 crystallizes in the trigonal P-3 space group. There are three inequivalent In sites. In the first In site, In(1) is bonded to one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form InO5 square pyramids that share a cornercorner with one P(2)HO3 tetrahedra, a cornercorner with one P(3)HO3 tetrahedra, and corners with three equivalent P(1)HO3 tetrahedra. The In(1)-O(2) bond length is 2.09 Å. The In(1)-O(3) bond length is 2.11 Å. The In(1)-O(4) bond length is 2.11 Å. The In(1)-O(5) bond length is 2.11 Å. The In(1)-O(7) bond length is 2.12 Å. In the second In site, In(2) is bonded to six equivalent O(1) atoms to form InO6 octahedra that share corners with six equivalent P(2)HO3 tetrahedra. All In(2)-O(1) bond lengths are 2.12 Å. In the third In site, In(3) is bonded to six equivalent O(6) atoms to form InO6 octahedra that share corners with six equivalent P(2)HO3 tetrahedra. All In(3)-O(6) bond lengths are 2.14 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one H(1), one O(2), one O(3), and one O(4) atom to form distorted PHO3 tetrahedra that share corners with three equivalent In(1)O5 square pyramids. The P(1)-H(1) bond length is 1.37 Å. The P(1)-O(2) bond length is 1.50 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 H(2), one O(1), one O(6), and one O(7) atom to form distorted PHO3 tetrahedra that share a cornercorner with one In(2)O6 octahedra, a cornercorner with one In(3)O6 octahedra, and a cornercorner with one In(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 42-45°. The P(2)-H(2) bond length is 1.40 Å. The P(2)-O(1) 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 1.51 Å. In the third P site, P(3) is bonded to one H(3) and three equivalent O(5) atoms to form distorted PHO3 tetrahedra that share corners with three equivalent In(1)O5 square pyramids. The P(3)-H(3) bond length is 1.38 Å. All P(3)-O(5) bond lengths are 1.50 Å. There are three inequivalent H sites. In the first H site, H(3) is bonded in a single-bond geometry to one P(3) atom. In the second H site, H(1) is bonded in a single-bond geometry to one P(1) atom. In the third H site, H(2) is bonded in a single-bond geometry to one P(2) 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 In(2) and one P(2) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one In(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one In(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one In(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one In(1) and one P(3) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one In(3) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one In(1) and one P(2) atom. Linkers: 14 [O][PH]([O])=O. Metal clusters: 8 [In]. The MOF has largest included sphere 4.51 A, density 2.20 g/cm3, surface area 2373.64 m2/g, accessible volume 0.18 cm3/g

LOJFUL_clean

NaZnC53N5H24O8 crystallizes in the triclinic P-1 space group. Na(1) is bonded to one O(3), one O(5), one O(7), and two equivalent O(1) atoms to form edge-sharing NaO5 square pyramids. The Na(1)-O(3) bond length is 2.40 Å. The Na(1)-O(5) bond length is 2.35 Å. The Na(1)-O(7) bond length is 2.32 Å. There is one shorter (2.35 Å) and one longer (2.41 Å) Na(1)-O(1) bond length. Zn(1) is bonded in a square pyramidal geometry to one N(1), one N(2), one N(3), one N(4), and one N(5) atom. The Zn(1)-N(1) bond length is 2.07 Å. The Zn(1)-N(2) bond length is 2.06 Å. The Zn(1)-N(3) bond length is 2.06 Å. The Zn(1)-N(4) bond length is 2.08 Å. The Zn(1)-N(5) bond length is 2.15 Å. There are fifty-three inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one C(20), and one N(4) atom. The C(1)-C(2) bond length is 1.40 Å. The C(1)-C(20) bond length is 1.45 Å. The C(1)-N(4) bond length is 1.36 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(21), and one C(3) atom. The C(2)-C(21) bond length is 1.50 Å. The C(2)-C(3) bond length is 1.42 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(2), one C(4), and one N(1) atom. The C(3)-C(4) bond length is 1.42 Å. The C(3)-N(1) 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(5) is bonded in a distorted single-bond geometry to one C(6) and one H(2,5) atom. The C(5)-C(6) bond length is 1.43 Å. The C(5)-H(2,5) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(5), one C(7), and one N(1) atom. The C(6)-C(7) bond length is 1.39 Å. The C(6)-N(1) bond length is 1.38 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(28), one C(6), and one C(8) atom. The C(7)-C(28) bond length is 1.51 Å. The C(7)-C(8) bond length is 1.39 Å. In the eighth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(7), one C(9), and one N(2) atom. The C(8)-C(9) bond length is 1.45 Å. The C(8)-N(2) bond length is 1.37 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(8) and one H(3) atom. The C(9)-H(3) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(11) and one H(4) atom. The C(10)-C(11) bond length is 1.44 Å. The C(10)-H(4) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal planar geometry to one C(10), one C(12), and one N(2) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-N(2) bond length is 1.38 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(35) atom. The C(12)-C(13) bond length is 1.41 Å. The C(12)-C(35) bond length is 1.50 Å. In the thirteenth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(12), one C(14), and one N(3) atom. The C(13)-C(14) bond length is 1.43 Å. The C(13)-N(3) bond length is 1.37 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13) and one H(2,5) atom. The C(14)-H(2,5) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(16) and one H(6) atom. The C(15)-C(16) bond length is 1.46 Å. The C(15)-H(6) 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 C(17), and one N(3) atom. The C(16)-C(17) bond length is 1.38 Å. The C(16)-N(3) bond length is 1.38 Å. In the seventeenth C site, C(17) is bonded in a trigonal planar geometry to one C(16), one C(18), and one C(42) atom. The C(17)-C(18) bond length is 1.42 Å. The C(17)-C(42) bond length is 1.49 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(4) atom. The C(18)-C(19) bond length is 1.44 Å. The C(18)-N(4) bond length is 1.36 Å. In the nineteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(18) and one H(7) atom. The C(19)-H(7) bond length is 0.93 Å. In the twentieth C site, C(20) is bonded in a distorted single-bond geometry to one C(1) and one H(8) atom. The C(20)-H(8) bond length is 0.93 Å. In the twenty-first C site, C(21) is bonded in a trigonal planar geometry to one C(2), one C(22), and one C(26) atom. The C(21)-C(22) bond length is 1.40 Å. The C(21)-C(26) bond length is 1.41 Å. In the twenty-second C site, C(22) is bonded in a distorted single-bond geometry to one C(21), one C(23), and one H(9) atom. The C(22)-C(23) bond length is 1.37 Å. The C(22)-H(9) bond length is 0.93 Å. In the twenty-third C site, C(23) is bonded in a distorted trigonal planar geometry to one C(22), one C(24), and one H(10) atom. The C(23)-C(24) bond length is 1.37 Å. The C(23)-H(10) bond length is 0.93 Å. In the twenty-fourth 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 1.38 Å. The C(24)-C(27) bond length is 1.50 Å. In the twenty-fifth C site, C(25) is bonded in a distorted trigonal planar geometry to one C(24), one C(26), and one H(11) atom. The C(25)-C(26) bond length is 1.40 Å. The C(25)-H(11) bond length is 0.93 Å. In the twenty-sixth C site, C(26) is bonded in a distorted single-bond geometry to one C(21), one C(25), and one H(12) atom. The C(26)-H(12) bond length is 0.93 Å. In the twenty-seventh C site, C(27) is bonded in a bent 120 degrees geometry to one C(24), one O(1), and one O(2) atom. The C(27)-O(1) bond length is 1.22 Å. The C(27)-O(2) bond length is 1.27 Å. In the twenty-eighth C site, C(28) is bonded in a trigonal planar geometry to one C(29), one C(33), and one C(7) atom. The C(28)-C(29) bond length is 1.39 Å. The C(28)-C(33) bond length is 1.39 Å. In the twenty-ninth C site, C(29) is bonded in a distorted single-bond geometry to one C(28), one C(30), and one H(13) atom. The C(29)-C(30) bond length is 1.39 Å. The C(29)-H(13) bond length is 0.93 Å. In the thirtieth C site, C(30) is bonded in a distorted trigonal planar geometry to one C(29), one C(31), and one H(14) atom. The C(30)-C(31) bond length is 1.39 Å. The C(30)-H(14) bond length is 0.93 Å. In the thirty-first 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 1.52 Å. In the thirty-second C site, C(32) is bonded in a distorted trigonal planar geometry to one C(31), one C(33), and one H(15) atom. The C(32)-C(33) bond length is 1.39 Å. The C(32)-H(15) bond length is 0.93 Å. In the thirty-third C site, C(33) is bonded in a distorted single-bond geometry to one C(28), one C(32), and one H(16) atom. The C(33)-H(16) bond length is 0.93 Å. In the thirty-fourth 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 1.21 Å. The C(34)-O(4) bond length is 1.38 Å. In the thirty-fifth C site, C(35) is bonded in a trigonal planar geometry to one C(12), one C(36), and one C(40) atom. The C(35)-C(36) bond length is 1.38 Å. The C(35)-C(40) bond length is 1.40 Å. In the thirty-sixth C site, C(36) is bonded in a distorted single-bond geometry to one C(35) and one H(17) atom. The C(36)-H(17) bond length is 0.93 Å. In the thirty-seventh C site, C(37) is bonded in a distorted single-bond geometry to one C(38) and one H(18) atom. The C(37)-C(38) bond length is 1.38 Å. The C(37)-H(18) bond length is 0.93 Å. In the thirty-eighth 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 1.38 Å. The C(38)-C(41) bond length is 1.50 Å. In the thirty-ninth C site, C(39) is bonded in a distorted trigonal planar geometry to one C(38), one C(40), and one H(19) atom. The C(39)-C(40) bond length is 1.39 Å. The C(39)-H(19) bond length is 0.93 Å. In the fortieth C site, C(40) is bonded in a distorted single-bond geometry to one C(35), one C(39), and one H(20) atom. The C(40)-H(20) bond length is 0.93 Å. In the forty-first 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 1.22 Å. The C(41)-O(6) bond length is 1.29 Å. In the forty-second C site, C(42) is bonded in a trigonal planar geometry to one C(17), one C(43), and one C(47) atom. The C(42)-C(43) bond length is 1.39 Å. The C(42)-C(47) bond length is 1.38 Å. In the forty-third C site, C(43) is bonded in a distorted single-bond geometry to one C(42), one C(44), and one H(21) atom. The C(43)-C(44) bond length is 1.37 Å. The C(43)-H(21) bond length is 0.93 Å. In the forty-fourth C site, C(44) is bonded in a distorted trigonal planar geometry to one C(43), one C(45), and one H(22) atom. The C(44)-C(45) bond length is 1.40 Å. The C(44)-H(22) bond length is 0.93 Å. In the forty-fifth 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 1.36 Å. The C(45)-C(48) bond length is 1.49 Å. In the forty-sixth C site, C(46) is bonded in a distorted trigonal planar geometry to one C(45), one C(47), and one H(23) atom. The C(46)-C(47) bond length is 1.41 Å. The C(46)-H(23) bond length is 0.93 Å. In the forty-seventh C site, C(47) is bonded in a distorted single-bond geometry to one C(42), one C(46), and one H(24) atom. The C(47)-H(24) bond length is 0.93 Å. In the forty-eighth 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 1.19 Å. The C(48)-O(8) bond length is 1.34 Å. In the forty-ninth C site, C(49) is bonded in a single-bond geometry to one C(50) and one N(5) atom. The C(49)-C(50) bond length is 1.39 Å. The C(49)-N(5) bond length is 1.39 Å. In the fiftieth C site, C(50) is bonded in a bent 120 degrees geometry to one C(49) and one C(51) atom. The C(50)-C(51) bond length is 1.39 Å. In the fifty-first C site, C(51) is bonded in a trigonal planar geometry to one C(50), one C(51), and one C(52) atom. The C(51)-C(51) bond length is 1.51 Å. The C(51)-C(52) bond length is 1.39 Å. In the fifty-second C site, C(52) is bonded in a bent 120 degrees geometry to one C(51) and one C(53) atom. The C(52)-C(53) bond length is 1.39 Å. In the fifty-third C site, C(53) is bonded in a single-bond geometry to one C(52) and one N(5) atom. The C(53)-N(5) bond length is 1.39 Å. There are five 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(6) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Zn(1), one C(11), and one C(8) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Zn(1), one C(13), and one C(16) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Zn(1), one C(1), and one C(18) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Zn(1), one C(49), and one C(53) atom. There are twenty-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(2,5) 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. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(15) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(19) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(20) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(22) atom. In the ninth H site, H(10) is bonded in a single-bond geometry to one C(23) atom. In the tenth H site, H(11) is bonded in a single-bond geometry to one C(25) atom. In the eleventh H site, H(12) is bonded in a single-bond geometry to one C(26) atom. In the twelfth H site, H(13) is bonded in a single-bond geometry to one C(29) atom. In the thirteenth H site, H(14) is bonded in a single-bond geometry to one C(30) atom. In the fourteenth H site, H(15) is bonded in a single-bond geometry to one C(32) atom. In the fifteenth H site, H(16) is bonded in a single-bond geometry to one C(33) atom. In the sixteenth H site, H(17) is bonded in a single-bond geometry to one C(36) atom. In the seventeenth H site, H(18) is bonded in a single-bond geometry to one C(37) atom. In the eighteenth H site, H(19) is bonded in a single-bond geometry to one C(39) atom. In the nineteenth H site, H(20) is bonded in a single-bond geometry to one C(40) atom. In the twentieth H site, H(21) is bonded in a single-bond geometry to one C(43) atom. In the twenty-first H site, H(22) is bonded in a single-bond geometry to one C(44) atom. In the twenty-second H site, H(23) is bonded in a single-bond geometry to one C(46) atom. In the twenty-third H site, H(24) is bonded in a single-bond geometry to one C(47) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Na(1) and one C(27) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(27) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Na(1) and one C(34) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(34) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Na(1) and one C(41) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one C(41) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Na(1) and one C(48) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one C(48) 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])=O)cc5)=C5/C=CC2=N5)C=C4)[N]3)cc1 ,1 [c]1[c]c(-c2[c][c]n[c][c]2)[c][c]n1. Metal clusters: 1 [O][C]=O.[O][C]=O.[O][C]=O.[O][C]=O.[O][C]=O.[O][C]=O.[O][C]O[Na].[O][C]O[Na] ,2 [Zn]. The MOF has largest included sphere 11.51 A, density 0.61 g/cm3, surface area 4732.42 m2/g, accessible volume 1.03 cm3/g

MULSER_clean

U6(SO4)7 crystallizes in the orthorhombic C222_1 space group. There are three inequivalent U sites. In the first U site, U(1) is bonded in a pentagonal planar geometry to one O(1), one O(2), one O(3), one O(4), and one O(5) atom. The U(1)-O(1) bond length is 2.38 Å. The U(1)-O(2) bond length is 2.33 Å. The U(1)-O(3) bond length is 2.42 Å. The U(1)-O(4) bond length is 2.42 Å. The U(1)-O(5) bond length is 2.38 Å. In the second U site, U(2) is bonded in a 4-coordinate geometry to one O(6), one O(7), one O(8), and one O(9) atom. The U(2)-O(6) bond length is 2.36 Å. The U(2)-O(7) bond length is 2.39 Å. The U(2)-O(8) bond length is 2.38 Å. The U(2)-O(9) bond length is 2.38 Å. In the third U site, U(3) is bonded in a pentagonal planar geometry to one O(10), one O(11), one O(12), one O(13), and one O(14) atom. The U(3)-O(10) bond length is 2.39 Å. The U(3)-O(11) bond length is 2.39 Å. The U(3)-O(12) bond length is 2.39 Å. The U(3)-O(13) bond length is 2.37 Å. The U(3)-O(14) bond length is 2.44 Å. There are four inequivalent S sites. In the first S site, S(1) is bonded in a tetrahedral geometry to one O(1), one O(12), one O(7), and one O(8) atom. The S(1)-O(1) bond length is 1.48 Å. The S(1)-O(12) bond length is 1.48 Å. The S(1)-O(7) bond length is 1.46 Å. The S(1)-O(8) bond length is 1.48 Å. In the second S site, S(2) is bonded in a tetrahedral geometry to one O(10), one O(11), one O(2), and one O(4) atom. The S(2)-O(10) bond length is 1.47 Å. The S(2)-O(11) bond length is 1.47 Å. The S(2)-O(2) bond length is 1.47 Å. The S(2)-O(4) bond length is 1.46 Å. In the third S site, S(3) is bonded in a tetrahedral geometry to one O(14), one O(3), one O(5), and one O(9) atom. The S(3)-O(14) bond length is 1.47 Å. The S(3)-O(3) bond length is 1.46 Å. The S(3)-O(5) bond length is 1.46 Å. The S(3)-O(9) bond length is 1.48 Å. In the fourth S site, S(4) is bonded in a tetrahedral geometry to two equivalent O(13) and two equivalent O(6) atoms. Both S(4)-O(13) bond lengths are 1.47 Å. Both S(4)-O(6) bond lengths are 1.44 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one U(1) and one S(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one U(1) and one S(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one U(1) and one S(3) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one U(1) and one S(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one U(1) and one S(3) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one U(2) and one S(4) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one U(2) and one S(1) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one U(2) and one S(1) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one U(2) and one S(3) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one U(3) and one S(2) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one U(3) and one S(2) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one U(3) and one S(1) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one U(3) and one S(4) atom. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one U(3) and one S(3) atom. Linkers: 28 [O]S([O])(=O)=O. Metal clusters: 24 [U]. The MOF has largest included sphere 6.44 A, density 3.20 g/cm3, surface area 1346.29 m2/g, accessible volume 0.16 cm3/g

AWAGOV_clean

NiC20H15(N3O)2(CH)2C9H6N is Indium-derived structured and crystallizes in the tetragonal P4/n space group. The structure is zero-dimensional and consists of sixteen 02329_fluka molecules, eight schembl1705614 molecules, and eight NiC20H15(N3O)2 clusters. In each NiC20H15(N3O)2 cluster, Ni(1) is bonded in a distorted trigonal bipyramidal geometry to one N(3), one N(5), one N(7), one O(1), and one O(2) atom. The Ni(1)-N(3) bond length is 2.11 Å. The Ni(1)-N(5) bond length is 2.04 Å. The Ni(1)-N(7) bond length is 2.11 Å. The Ni(1)-O(1) bond length is 2.17 Å. The Ni(1)-O(2) bond length is 2.07 Å. There are twenty inequivalent C sites. In the first C site, C(3) is bonded in a single-bond geometry to one C(4) and one H(2) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-H(2) bond length is 0.93 Å. In the second C site, C(4) is bonded in a distorted trigonal planar geometry to one C(3), one C(5), and one N(2) atom. The C(4)-C(5) bond length is 1.37 Å. The C(4)-N(2) bond length is 1.43 Å. In the third C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one H(3) atom. The C(5)-H(3) bond length is 0.93 Å. In the fourth C site, C(7) is bonded in a trigonal planar geometry to one N(2), one N(3), and one H(5) atom. The C(7)-N(2) bond length is 1.35 Å. The C(7)-N(3) bond length is 1.30 Å. The C(7)-H(5) bond length is 0.93 Å. In the fifth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(9), one N(3), and one H(6) atom. The C(8)-C(9) bond length is 1.35 Å. The C(8)-N(3) bond length is 1.38 Å. The C(8)-H(6) 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(8), one N(2), and one H(7) atom. The C(9)-N(2) bond length is 1.37 Å. The C(9)-H(7) bond length is 0.93 Å. In the seventh C site, C(12) is bonded in a distorted single-bond geometry to one N(4) atom. The C(12)-N(4) bond length is 1.43 Å. In the eighth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(17), one N(4), and one H(12) atom. The C(16)-C(17) bond length is 1.34 Å. The C(16)-N(4) bond length is 1.37 Å. The C(16)-H(12) bond length is 0.93 Å. In the ninth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(16), one N(5), and one H(13) atom. The C(17)-N(5) bond length is 1.38 Å. The C(17)-H(13) bond length is 0.93 Å. In the tenth C site, C(18) is bonded in a trigonal planar geometry to one N(4), one N(5), and one H(14) atom. The C(18)-N(4) bond length is 1.35 Å. The C(18)-N(5) bond length is 1.30 Å. The C(18)-H(14) bond length is 0.93 Å. In the eleventh C site, C(20) is bonded in a single-bond geometry to one C(21) and one H(16) atom. The C(20)-C(21) bond length is 1.38 Å. The C(20)-H(16) bond length is 0.93 Å. In the twelfth 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 1.37 Å. The C(21)-N(6) bond length is 1.44 Å. In the thirteenth C site, C(22) is bonded in a distorted single-bond geometry to one C(21) and one H(17) atom. The C(22)-H(17) bond length is 0.93 Å. In the fourteenth C site, C(25) is bonded in a trigonal planar geometry to one N(6), one N(7), and one H(19) atom. The C(25)-N(6) bond length is 1.35 Å. The C(25)-N(7) bond length is 1.31 Å. The C(25)-H(19) bond length is 0.93 Å. In the fifteenth C site, C(26) is bonded in a 3-coordinate geometry to one C(27), one N(6), and one H(20) atom. The C(26)-C(27) bond length is 1.37 Å. The C(26)-N(6) bond length is 1.36 Å. The C(26)-H(20) bond length is 0.93 Å. In the sixteenth C site, C(27) is bonded in a distorted bent 120 degrees geometry to one C(26), one N(7), and one H(21) atom. The C(27)-N(7) bond length is 1.37 Å. The C(27)-H(21) bond length is 0.93 Å. In the seventeenth C site, C(28) is bonded in a bent 120 degrees geometry to one C(29), one O(1), and one O(2) atom. The C(28)-C(29) bond length is 1.48 Å. The C(28)-O(1) bond length is 1.26 Å. The C(28)-O(2) bond length is 1.28 Å. In the eighteenth C site, C(29) is bonded in a trigonal planar geometry to one C(28), one C(30), and one C(31) atom. The C(29)-C(30) bond length is 1.39 Å. The C(29)-C(31) bond length is 1.39 Å. In the nineteenth C site, C(30) is bonded in a distorted single-bond geometry to one C(29) and one H(22) atom. The C(30)-H(22) bond length is 0.93 Å. In the twentieth C site, C(31) is bonded in a distorted single-bond geometry to one C(29) and one H(23) atom. The C(31)-H(23) bond length is 0.93 Å. There are six inequivalent N sites. In the first N site, N(2) is bonded in a trigonal planar geometry to one C(4), one C(7), and one C(9) atom. In the second N site, N(3) is bonded in a distorted trigonal planar geometry to one Ni(1), one C(7), and one C(8) atom. In the third N site, N(4) is bonded in a trigonal planar geometry to one C(12), one C(16), and one C(18) atom. In the fourth N site, N(5) is bonded in a trigonal planar geometry to one Ni(1), one C(17), and one C(18) atom. In the fifth N site, N(6) is bonded in a trigonal planar geometry to one C(21), one C(25), and one C(26) atom. In the sixth N site, N(7) is bonded in a trigonal planar geometry to one Ni(1), one C(25), and one C(27) atom. There are fifteen inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(3) 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(12) is bonded in a single-bond geometry to one C(16) atom. In the seventh H site, H(13) is bonded in a single-bond geometry to one C(17) atom. In the eighth H site, H(14) is bonded in a single-bond geometry to one C(18) atom. In the ninth H site, H(16) is bonded in a single-bond geometry to one C(20) atom. In the tenth H site, H(17) is bonded in a single-bond geometry to one C(22) atom. In the eleventh H site, H(19) is bonded in a single-bond geometry to one C(25) atom. In the twelfth H site, H(20) is bonded in a single-bond geometry to one C(26) atom. In the thirteenth H site, H(21) is bonded in a single-bond geometry to one C(27) atom. In the fourteenth H site, H(22) is bonded in a single-bond geometry to one C(30) atom. In the fifteenth H site, H(23) is bonded in a single-bond geometry to one C(31) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted L-shaped geometry to one Ni(1) and one C(28) atom. In the second O site, O(2) is bonded in an L-shaped geometry to one Ni(1) and one C(28) atom. Linkers: 4 [O]C(=O)c1ccc(C([O])=O)cc1 ,8 c1cn(-c2ccc(N(c3ccc(-n4ccnc4)cc3)c3ccc(-n4ccnc4)cc3)cc2)cn1. Metal clusters: 8 [C]1O[Ni]O1. The MOF has largest included sphere 8.03 A, density 1.15 g/cm3, surface area 4922.84 m2/g, accessible volume 0.36 cm3/g

ABEYAJ_clean

Sm2C13H3(NO3)4CH crystallizes in the orthorhombic Pna2_1 space group. The structure consists of four 02329_fluka molecules inside a Sm2C13H3(NO3)4 framework. In the Sm2C13H3(NO3)4 framework, there are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 7-coordinate geometry to one N(1), one N(3), one O(1), one O(11), one O(5), one O(6), and one O(9) atom. The Sm(1)-N(1) bond length is 2.66 Å. The Sm(1)-N(3) bond length is 2.72 Å. The Sm(1)-O(1) bond length is 2.42 Å. The Sm(1)-O(11) bond length is 2.45 Å. The Sm(1)-O(5) bond length is 2.40 Å. The Sm(1)-O(6) bond length is 2.44 Å. The Sm(1)-O(9) bond length is 2.45 Å. In the second Sm site, Sm(2) is bonded in a 8-coordinate geometry to one N(2), one N(4), one O(10), one O(12), one O(2), one O(3), one O(7), and one O(8) atom. The Sm(2)-N(2) bond length is 2.68 Å. The Sm(2)-N(4) bond length is 2.73 Å. The Sm(2)-O(10) bond length is 2.45 Å. The Sm(2)-O(12) bond length is 2.42 Å. The Sm(2)-O(2) bond length is 2.49 Å. The Sm(2)-O(3) bond length is 2.47 Å. The Sm(2)-O(7) bond length is 2.42 Å. The Sm(2)-O(8) bond length is 2.36 Å. There are thirteen 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 1.34 Å. The C(1)-N(2) 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 distorted single-bond geometry to one N(2) atom. The C(2)-N(2) bond length is 1.34 Å. In the third C site, C(4) is bonded in a distorted single-bond geometry to one N(1) atom. The C(4)-N(1) bond length is 1.34 Å. In the fourth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(5)-O(1) bond length is 1.25 Å. The C(5)-O(2) bond length is 1.26 Å. In the fifth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(6)-O(3) bond length is 1.26 Å. The C(6)-O(4) bond length is 1.22 Å. In the sixth C site, C(7) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(3) atom. The C(7)-N(3) bond length is 1.34 Å. The C(7)-N(4) bond length is 1.33 Å. The C(7)-H(3) bond length is 0.93 Å. In the seventh 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 1.52 Å. The C(8)-C(9) bond length is 1.37 Å. The C(8)-N(4) bond length is 1.35 Å. In the eighth C site, C(9) is bonded in a distorted single-bond geometry to one C(10), one C(8), and one H(4) atom. The C(9)-C(10) bond length is 1.37 Å. The C(9)-H(4) bond length is 0.93 Å. In the ninth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(11), one C(9), and one N(3) atom. The C(10)-C(11) bond length is 1.52 Å. The C(10)-N(3) bond length is 1.34 Å. In the tenth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(5), and one O(6) atom. The C(11)-O(5) bond length is 1.26 Å. The C(11)-O(6) bond length is 1.25 Å. In the eleventh C site, C(12) is bonded in a bent 120 degrees geometry to one C(8), one O(7), and one O(8) atom. The C(12)-O(7) bond length is 1.25 Å. The C(12)-O(8) bond length is 1.25 Å. In the twelfth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one O(10) and one O(9) atom. The C(13)-O(10) bond length is 1.27 Å. The C(13)-O(9) bond length is 1.25 Å. In the thirteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one O(11) and one O(12) atom. The C(14)-O(11) bond length is 1.25 Å. The C(14)-O(12) bond length is 1.27 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted bent 120 degrees geometry to one Sm(1), one C(1), and one C(4) atom. In the second N site, N(2) is bonded in a distorted bent 120 degrees geometry to one Sm(2), one C(1), and one C(2) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Sm(1), one C(10), and one C(7) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Sm(2), one C(7), and one C(8) 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(7) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(9) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Sm(1) and one C(5) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Sm(2) and one C(5) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Sm(2) and one C(6) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(6) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Sm(1) and one C(11) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Sm(1) and one C(11) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Sm(2) and one C(12) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Sm(2) and one C(12) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Sm(1) and one C(13) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Sm(2) and one C(13) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Sm(1) and one C(14) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Sm(2) and one C(14) atom. Linkers: 7 [O]C(=O)c1cc(C([O])=O)ncn1 ,4 [O]C(=O)C([O])=O. Metal clusters: 8 [Sm]. The MOF has largest included sphere 4.73 A, density 1.91 g/cm3, surface area 2581.13 m2/g, accessible volume 0.21 cm3/g

LETQEI_clean

Zn7GaP10H10O30F crystallizes in the tetragonal I4_1/acd space group. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(3), one O(4), and one O(9) atom to form ZnO4 tetrahedra that share a cornercorner with one P(2)HO3 tetrahedra, a cornercorner with one P(3)HO3 tetrahedra, and corners with two equivalent P(1)HO3 tetrahedra. The Zn(1)-O(1) bond length is 1.96 Å. The Zn(1)-O(3) bond length is 1.94 Å. The Zn(1)-O(4) bond length is 1.87 Å. The Zn(1)-O(9) bond length is 1.88 Å. In the second Zn site, Zn(2) is bonded to one O(12), one O(2), one O(5), and one O(6) atom to form ZnO4 tetrahedra that share a cornercorner with one P(1)HO3 tetrahedra, a cornercorner with one P(4)HO3 tetrahedra, and corners with two equivalent P(2)HO3 tetrahedra. The Zn(2)-O(12) bond length is 1.93 Å. The Zn(2)-O(2) bond length is 1.91 Å. The Zn(2)-O(5) bond length is 1.92 Å. The Zn(2)-O(6) bond length is 1.84 Å. In the third Zn site, Zn(3) is bonded to one O(11), one O(13), one O(14), and one O(15) atom to form ZnO4 tetrahedra that share a cornercorner with one P(4)HO3 tetrahedra and corners with three equivalent P(5)HO3 tetrahedra. The Zn(3)-O(11) bond length is 1.94 Å. The Zn(3)-O(13) bond length is 1.93 Å. The Zn(3)-O(14) bond length is 1.84 Å. The Zn(3)-O(15) bond length is 1.84 Å. In the fourth Zn site, Zn(4) is bonded in a linear geometry to two equivalent O(10) atoms. Both Zn(4)-O(10) bond lengths are 1.94 Å. Ga(1) is bonded to two equivalent O(7), two equivalent O(8), and two equivalent F(1) atoms to form GaO4F2 octahedra that share corners with two equivalent Ga(1)O4F2 octahedra and corners with four equivalent P(3)HO3 tetrahedra. The corner-sharing octahedral tilt angles are 46°. Both Ga(1)-O(7) bond lengths are 1.91 Å. Both Ga(1)-O(8) bond lengths are 1.92 Å. Both Ga(1)-F(1) bond lengths are 1.93 Å. There are five 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 Zn(2)O4 tetrahedra and corners with two equivalent Zn(1)O4 tetrahedra. The P(1)-H(1) bond length is 1.42 Å. The P(1)-O(1) bond length is 1.50 Å. The P(1)-O(2) bond length is 1.54 Å. The P(1)-O(3) bond length is 1.48 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 Zn(1)O4 tetrahedra and corners with two equivalent Zn(2)O4 tetrahedra. The P(2)-H(2) bond length is 1.46 Å. The P(2)-O(4) bond length is 1.54 Å. The P(2)-O(5) bond length is 1.58 Å. The P(2)-O(6) bond length is 1.51 Å. In the third P site, P(3) is bonded to one H(3), one O(7), one O(8), and one O(9) atom to form distorted PHO3 tetrahedra that share corners with two equivalent Ga(1)O4F2 octahedra and a cornercorner with one Zn(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-52°. The P(3)-H(3) bond length is 1.43 Å. The P(3)-O(7) bond length is 1.52 Å. The P(3)-O(8) bond length is 1.54 Å. The P(3)-O(9) bond length is 1.49 Å. In the fourth P site, P(4) is bonded to one H(4), one O(10), one O(11), and one O(12) atom to form distorted PHO3 tetrahedra that share a cornercorner with one Zn(2)O4 tetrahedra and a cornercorner with one Zn(3)O4 tetrahedra. The P(4)-H(4) bond length is 1.44 Å. The P(4)-O(10) bond length is 1.48 Å. The P(4)-O(11) bond length is 1.42 Å. The P(4)-O(12) bond length is 1.44 Å. In the fifth P site, P(5) is bonded to one H(5), one O(13), one O(14), and one O(15) atom to form distorted PHO3 tetrahedra that share corners with three equivalent Zn(3)O4 tetrahedra. The P(5)-H(5) bond length is 1.30 Å. The P(5)-O(13) bond length is 1.54 Å. The P(5)-O(14) bond length is 1.58 Å. The P(5)-O(15) bond length is 1.46 Å. There are five 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. In the third H site, H(3) is bonded in a single-bond geometry to one P(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one P(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one P(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 Zn(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(2) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Ga(1) and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Ga(1) and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Zn(4) and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Zn(3) and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one Zn(3) and one P(5) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one Zn(3) and one P(5) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one Zn(3) and one P(5) atom. F(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Ga(1) atoms. Linkers: 128 [O][PH]([O])=O ,32 [O]P([O])[O]. Metal clusters: 112 [Zn] ,16 [Ga]. The MOF has largest included sphere 25.69 A, density 0.81 g/cm3, surface area 2983.34 m2/g, accessible volume 0.85 cm3/g

DAWBOU_clean

NiC8N2H5O5CH2 crystallizes in the orthorhombic P2_12_12 space group. The structure consists of four 02329_fluka molecules inside a NiC8N2H5O5 framework. In the NiC8N2H5O5 framework, Ni(1) is bonded in an octahedral geometry to one N(1), one O(1), one O(2), one O(3), one O(4), and one O(5) atom. The Ni(1)-N(1) bond length is 2.09 Å. The Ni(1)-O(1) bond length is 2.09 Å. The Ni(1)-O(2) bond length is 2.05 Å. The Ni(1)-O(3) bond length is 2.01 Å. The Ni(1)-O(4) bond length is 2.07 Å. The Ni(1)-O(5) bond length is 2.14 Å. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(6), one C(7), and one H(1) atom. The C(1)-C(6) bond length is 1.37 Å. The C(1)-C(7) 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 water-like geometry to one H(2) and one O(5) atom. The C(2)-H(2) bond length is 0.98 Å. The C(2)-O(5) bond length is 1.42 Å. In the third C site, C(4) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(4) atom. The C(4)-O(1) bond length is 1.24 Å. The C(4)-O(4) bond length is 1.27 Å. In the fourth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one O(2) and one O(3) atom. The C(5)-O(2) bond length is 1.26 Å. The C(5)-O(3) bond length is 1.26 Å. In the fifth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(1), one N(1), and one H(5) atom. The C(6)-N(1) bond length is 1.33 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(1), one C(9), and one N(2) atom. The C(7)-C(9) bond length is 1.39 Å. The C(7)-N(2) bond length is 1.44 Å. In the seventh C site, C(8) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(6) atom. The C(8)-N(1) bond length is 1.33 Å. The C(8)-H(6) bond length is 0.93 Å. In the eighth C site, C(9) is bonded in a distorted single-bond geometry to one C(7) and one H(7) atom. The C(9)-H(7) 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 Ni(1), one C(6), and one C(8) atom. In the second N site, N(2) is bonded in a distorted bent 120 degrees geometry to one C(7) and one N(2) atom. The N(2)-N(2) bond length is 1.24 Å. There are five 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(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(8) atom. In the fifth H site, H(7) 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 distorted bent 120 degrees geometry to one Ni(1) and one C(4) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one C(5) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one C(5) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(4) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one Ni(1) and one C(2) atom. Linkers: 3 c1cc([N][N]c2ccncc2)ccn1 ,4 [O]C(=O)C[C@H]([O])C([O])=O ,2 [c]1cc([N][N]c2ccncc2)ccn1. Metal clusters: 4 [Ni]. RCSR code: hcb. The MOF has largest included sphere 5.39 A, density 1.40 g/cm3, surface area 3851.02 m2/g, accessible volume 0.30 cm3/g

VALWUD_clean

Co3C24N3H9O13 crystallizes in the cubic P-43n space group. Co(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form corner-sharing CoO5 square pyramids. The Co(1)-O(1) bond length is 2.08 Å. The Co(1)-O(2) bond length is 2.11 Å. The Co(1)-O(3) 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 2.08 Å. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(2), one C(8), and one H(1) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-C(8) bond length is 1.38 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 C(1), one C(4), and one C(6) atom. The C(2)-C(4) bond length is 1.51 Å. The C(2)-C(6) bond length is 1.39 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(2), and one O(3) atom. The C(3)-C(8) bond length is 1.54 Å. The C(3)-O(2) bond length is 1.25 Å. The C(3)-O(3) bond length is 1.24 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(4) atom. The C(4)-O(1) bond length is 1.26 Å. The C(4)-O(4) bond length is 1.25 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(6), one C(7), and one N(1) 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)-N(1) bond length is 1.44 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(2), 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(5), one C(8), and one H(3) atom. The C(7)-C(8) bond length is 1.37 Å. The C(7)-H(3) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. N(1) is bonded in a single-bond geometry to 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(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. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Co(1) and one C(4) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Co(1) and one C(3) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Co(1) and one C(3) atom. In the fourth O site, O(5) is bonded in a trigonal planar geometry to three equivalent Co(1) atoms. In the fifth O site, O(4) is bonded in a distorted single-bond geometry to one Co(1) and one C(4) atom. Linkers: 12 [O]C(=O)c1cc([N][N]c2cc(C([O])=O)cc(C([O])=O)c2)cc(C([O])=O)c1. Metal clusters: 8 [C]1O[Co]23O[C]O[Co]45(O1)O[C]O[Co](O[C]O2)(O[C]O3)(O[C]O4)O5. RCSR code: soc. The MOF has largest included sphere 10.17 A, density 0.87 g/cm3, surface area 3609.28 m2/g, accessible volume 0.66 cm3/g

TAKYEL_clean

Eu2Co3C24(NO4)6(CH)18 crystallizes in the hexagonal P6/mcc space group. The structure consists of thirty-six 02329_fluka molecules inside a Eu2Co3C24(NO4)6 framework. In the Eu2Co3C24(NO4)6 framework, Eu(1) is bonded in a 9-coordinate geometry to three equivalent N(1) and six equivalent O(1) atoms. All Eu(1)-N(1) bond lengths are 2.50 Å. All Eu(1)-O(1) bond lengths are 2.44 Å. Co(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. All Co(1)-O(2) 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 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 1.25 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one N(1) atom. The C(2)-N(1) bond length is 1.34 Å. N(1) is bonded in a trigonal planar geometry to one Eu(1) and two equivalent C(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Eu(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(1) atom. Linkers: 12 [O]C(=O)c1cccc(C([O])=O)n1. Metal clusters: 4 [Eu] ,6 [Co]. The MOF has largest included sphere 7.08 A, density 1.57 g/cm3, surface area 3152.53 m2/g, accessible volume 0.25 cm3/g

VANNIK_clean

U4H48(C29O8)3 crystallizes in the cubic I-43d space group. U(1) is bonded in a hexagonal planar geometry to three equivalent O(1) and three equivalent O(2) atoms. All U(1)-O(1) bond lengths are 2.45 Å. All U(1)-O(2) bond lengths are 2.47 Å. There are eight inequivalent C sites. In the first C site, C(8) is bonded in a tetrahedral geometry to four equivalent C(1) atoms. All C(8)-C(1) bond lengths are 1.57 Å. In the second C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(7), and one C(8) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-C(7) bond length is 1.37 Å. In the third C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(4), and one H(1) atom. The C(2)-C(4) bond length is 1.36 Å. The C(2)-H(1) bond length is 0.95 Å. In the fourth 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 1.39 Å. The C(3)-C(5) bond length is 1.36 Å. The C(3)-C(6) bond length is 1.55 Å. In the fifth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(2), one C(3), and one H(2) atom. The C(4)-H(2) bond length is 0.95 Å. In the sixth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(3), one C(7), and one H(3) atom. The C(5)-C(7) bond length is 1.34 Å. The C(5)-H(3) bond length is 0.95 Å. In the seventh C site, C(6) is bonded in a distorted trigonal planar geometry to one C(3), one O(1), and one O(2) atom. The C(6)-O(1) bond length is 1.26 Å. The C(6)-O(2) bond length is 1.21 Å. In the eighth C site, C(7) is bonded in a distorted single-bond geometry to one C(1), one C(5), and one H(4) atom. The C(7)-H(4) bond length is 0.95 Å. There are four 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. In the fourth 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 single-bond geometry to one U(1) and one C(6) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one U(1) and one C(6) atom. Linkers: 1 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Metal clusters: 4 [C]1O[U]23(O1)(O[C]O2)O[C]O3. The MOF has largest included sphere 12.12 A, density 0.49 g/cm3, surface area 3230.48 m2/g, accessible volume 1.76 cm3/g

OCUMIL_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 distorted rectangular see-saw-like geometry to one O(4), one O(5), one O(7), and one O(9) atom. The Mn(1)-O(4) bond length is 2.13 Å. The Mn(1)-O(5) bond length is 2.32 Å. The Mn(1)-O(7) bond length is 2.21 Å. The Mn(1)-O(9) bond length is 2.09 Å. In the second Mn site, Mn(2) is bonded in a rectangular see-saw-like geometry to one O(10), one O(3), one O(5), and one O(7) atom. The Mn(2)-O(10) bond length is 2.09 Å. The Mn(2)-O(3) bond length is 2.19 Å. The Mn(2)-O(5) bond length is 2.15 Å. The Mn(2)-O(7) bond length is 2.21 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 1.38 Å. The C(1)-C(6) bond length is 1.39 Å. The C(1)-N(1) bond length is 1.46 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 H(1) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-H(1) bond length is 0.93 Å. In the third 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 1.50 Å. The C(3)-C(4) bond length is 1.39 Å. In the fourth C site, C(4) is bonded in a single-bond geometry to one C(3), one C(5), and one H(2) atom. The C(4)-C(5) bond length is 1.39 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(14), one C(4), and one C(6) atom. The C(5)-C(14) bond length is 1.51 Å. The C(5)-C(6) bond length is 1.39 Å. In the sixth 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 1.50 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(12), one C(6), and one C(8) atom. The C(7)-C(12) bond length is 1.38 Å. The C(7)-C(8) bond length is 1.38 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(15), one C(7), and one C(9) atom. The C(8)-C(15) bond length is 1.50 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(10), one C(8), and one H(3) atom. The C(9)-C(10) bond length is 1.37 Å. The C(9)-H(3) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(16), and one C(9) atom. The C(10)-C(11) bond length is 1.37 Å. The C(10)-C(16) bond length is 1.51 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal planar geometry to one C(10), one C(12), and one H(4) atom. The C(11)-C(12) bond length is 1.38 Å. The C(11)-H(4) 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 C(7), and one N(2) atom. The C(12)-N(2) bond length is 1.44 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(3), and one O(4) atom. The C(13)-O(3) bond length is 1.26 Å. The C(13)-O(4) bond length is 1.24 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(5), and one O(6) atom. The C(14)-O(5) bond length is 1.29 Å. The C(14)-O(6) bond length is 1.21 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(7), and one O(8) atom. The C(15)-O(7) bond length is 1.25 Å. The C(15)-O(8) bond length is 1.22 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(10), and one O(9) atom. The C(16)-O(10) bond length is 1.24 Å. The C(16)-O(9) bond length is 1.24 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one C(1), one O(1), and one O(2) atom. The N(1)-O(1) bond length is 1.20 Å. The N(1)-O(2) bond length is 1.21 Å. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(12), one O(11), and one O(12) atom. The N(2)-O(11) bond length is 1.16 Å. The N(2)-O(12) bond length is 1.19 Å. There are four 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(9) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(11) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one N(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one N(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Mn(2) and one C(13) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one C(13) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one C(14) 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 3-coordinate geometry to one Mn(1), one Mn(2), and one C(15) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one C(15) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(16) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Mn(2) and one C(16) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one N(2) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one N(2) 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 5.22 A, density 1.26 g/cm3, surface area 3420.12 m2/g, accessible volume 0.40 cm3/g

SUQJEV_clean

In4C20H6O23(CH)4C2O crystallizes in the monoclinic P2_1/m space group. The structure consists of two dimethyl ether molecules and four ethane molecules inside a In4C20H6O23 framework. In the In4C20H6O23 framework, there are three inequivalent In sites. In the first In site, In(1) is bonded to one O(1), one O(2), one O(3), one O(8), and one O(9) atom to form corner-sharing InO5 square pyramids. The corner-sharing octahedral tilt angles range from 56-59°. The In(1)-O(1) bond length is 2.11 Å. The In(1)-O(2) bond length is 2.10 Å. The In(1)-O(3) bond length is 2.15 Å. The In(1)-O(8) bond length is 2.16 Å. The In(1)-O(9) bond length is 2.18 Å. In the second In site, In(2) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(7) atoms to form corner-sharing InO6 octahedra. Both In(2)-O(2) bond lengths are 2.11 Å. Both In(2)-O(5) bond lengths are 2.17 Å. Both In(2)-O(7) bond lengths are 2.17 Å. In the third In site, In(3) is bonded to two equivalent O(1), two equivalent O(10), and two equivalent O(4) atoms to form corner-sharing InO6 octahedra. Both In(3)-O(1) bond lengths are 2.08 Å. Both In(3)-O(10) bond lengths are 2.17 Å. Both In(3)-O(4) bond lengths are 2.18 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(3), and one O(4) atom. The C(1)-C(2) bond length is 1.46 Å. The C(1)-O(3) bond length is 1.25 Å. The C(1)-O(4) bond length is 1.27 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 O(11) atom. The C(2)-C(3) bond length is 1.34 Å. The C(2)-O(11) 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(5) and one H(2) atom. The C(4)-C(5) bond length is 1.33 Å. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one C(6), and one O(11) atom. The C(5)-C(6) bond length is 1.50 Å. The C(5)-O(11) bond length is 1.36 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(5), and one O(6) atom. The C(6)-O(5) bond length is 1.28 Å. The C(6)-O(6) bond length is 1.23 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one O(7) and one O(8) atom. The C(7)-O(7) bond length is 1.26 Å. The C(7)-O(8) bond length is 1.25 Å. In the eighth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(10), and one O(9) atom. The C(10)-C(11) bond length is 1.48 Å. The C(10)-O(10) bond length is 1.26 Å. The C(10)-O(9) bond length is 1.26 Å. In the ninth C site, C(11) is bonded in a distorted single-bond geometry to one C(10), one C(12), and one O(13) atom. The C(11)-C(12) bond length is 1.34 Å. The C(11)-O(13) bond length is 1.37 Å. In the tenth C site, C(12) is bonded in a distorted single-bond geometry to one C(11) and one H(4) atom. The C(12)-H(4) 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 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(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 bent 120 degrees geometry to one In(1) and one In(3) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one In(1) and one In(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one In(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one In(3) and one C(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one In(2) and one C(6) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one C(6) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one In(2) and one C(7) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one In(1) and one C(7) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one In(1) and one C(10) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one In(3) and one C(10) atom. In the eleventh O site, O(11) is bonded in a water-like geometry to one C(2) and one C(5) atom. In the twelfth O site, O(13) is bonded in a water-like geometry to two equivalent C(11) atoms. Linkers: 2 [C]1O[C][C@H]2[CH][CH][C@@H]12.[O][C]=O.[O][C]=O ,6 [O]C(=O)c1ccc(C([O])=O)o1. Metal clusters: 8 [In]. The MOF has largest included sphere 6.38 A, density 1.61 g/cm3, surface area 2865.33 m2/g, accessible volume 0.28 cm3/g

KIXXOG_clean

CaH4(C5O2)2(CH)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure consists of eight 02329_fluka molecules inside a CaH4(C5O2)2 framework. In the CaH4(C5O2)2 framework, Ca(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted edge-sharing CaO6 octahedra. The Ca(1)-O(3) bond length is 2.32 Å. The Ca(1)-O(4) bond length is 2.33 Å. There is one shorter (2.45 Å) and one longer (2.49 Å) Ca(1)-O(1) bond length. There is one shorter (2.46 Å) and one longer (2.54 Å) Ca(1)-O(2) bond length. 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 1.51 Å. The C(1)-O(1) bond length is 1.25 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 1.36 Å. The C(2)-C(7) bond length is 1.42 Å. In the third C site, C(3) is bonded in a 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 single-bond geometry to one C(5) and one H(2) atom. The C(4)-C(5) bond length is 1.36 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(12), one C(4), and one C(6) atom. The C(5)-C(12) bond length is 1.52 Å. The C(5)-C(6) bond length is 1.42 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 1.43 Å. The C(6)-C(8) bond length is 1.42 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(11), one C(2), and one C(6) atom. The C(7)-C(11) bond length is 1.41 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to 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(11) is bonded in a distorted single-bond geometry to one C(7) and one H(6) atom. The C(11)-H(6) bond length is 0.93 Å. In the tenth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(3), and one O(4) atom. The C(12)-O(3) bond length is 1.25 Å. The C(12)-O(4) bond length is 1.25 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(4) 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(6) is bonded in a single-bond geometry to one C(11) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ca(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ca(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and one C(12) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Ca(1) and one C(12) atom. Linkers: 4 [O]C(=O)c1ccc(C([O])=O)c2ccccc12. Metal clusters: 4 [Ca]. The MOF has largest included sphere 3.84 A, density 1.17 g/cm3, surface area 4379.65 m2/g, accessible volume 0.33 cm3/g

BETGUE_clean

CoH2(C3N4)2 crystallizes in the cubic Pm-3m space group. Co(1) is bonded in a square co-planar geometry to four equivalent N(1) atoms. All Co(1)-N(1) bond lengths are 2.12 Å. There are three inequivalent C sites. In the first C site, C(1) is bonded in a distorted water-like geometry to one C(2) and two equivalent N(2) atoms. The C(1)-C(2) bond length is 1.46 Å. Both C(1)-N(2) bond lengths are 1.33 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. Both C(2)-C(3) bond lengths are 1.39 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to two equivalent C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Co(1), one N(1), and one N(2) atom. The N(1)-N(1) bond length is 1.31 Å. The N(1)-N(2) bond length is 1.34 Å. In the second N site, N(2) is bonded in a water-like geometry to one C(1) and one N(1) atom. H(1) is bonded in a single-bond geometry to one C(3) atom. Linkers: 8 c1c(C2=NN=N[N]2)cc(C2=NN=N[N]2)cc1C1=NN=N[N]1. Metal clusters: 3 N1=N[Co]23=NN=[Co]14N=N[Co]1(=NN=[Co](N=N2)(N=N1)N=N3)N=N4. The MOF has largest included sphere 15.53 A, density 0.74 g/cm3, surface area 3623.14 m2/g, accessible volume 0.92 cm3/g

COKQAW_clean

CuC4O3 crystallizes in the trigonal R-3 space group. Cu(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(3) atoms to form distorted edge-sharing CuO5 trigonal bipyramids. The Cu(1)-O(2) bond length is 1.87 Å. There is one shorter (1.93 Å) and one longer (2.52 Å) Cu(1)-O(1) bond length. There is one shorter (1.91 Å) and one longer (2.06 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(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.53 Å. The C(1)-O(1) bond length is 1.24 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 1.41 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(4), and one O(3) atom. The C(3)-C(4) bond length is 1.31 Å. The C(3)-O(3) bond length is 1.39 Å. In the fourth C site, C(4) is bonded in a bent 120 degrees geometry to one C(2) and one C(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Cu(1) 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. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to two equivalent Cu(1) and one C(3) atom. Linkers: 9 [O]C(=O)c1[c]c([O])c(C([O])=O)[c]c1[O]. Metal clusters: 18 [Cu]. The MOF has largest included sphere 11.31 A, density 1.31 g/cm3, surface area 2430.17 m2/g, accessible volume 0.54 cm3/g

IKOQII_clean

AgH12(CN)4(CH2)4 is Indium-derived structured and crystallizes in the cubic I2_13 space group. The structure is zero-dimensional and consists of forty-eight 02329_fluka molecules and twelve AgH12(CN)4 clusters. In each AgH12(CN)4 cluster, Ag(1) is bonded in a distorted tetrahedral geometry to two equivalent N(1) and two equivalent N(2) atoms. Both Ag(1)-N(1) bond lengths are 2.38 Å. Both Ag(1)-N(2) bond lengths are 2.35 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a 2-coordinate geometry to one N(1) and one H(3) atom. The C(1)-N(1) bond length is 1.46 Å. The C(1)-H(3) bond length is 0.98 Å. In the second C site, C(3) is bonded in a 2-coordinate geometry to one N(2) and one H(8) atom. The C(3)-N(2) bond length is 1.45 Å. The C(3)-H(8) bond length is 0.94 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Ag(1), one C(1), one H(1), and one H(2) atom. The N(1)-H(1) bond length is 0.95 Å. The N(1)-H(2) bond length is 0.96 Å. In the second N site, N(2) is bonded in a 3-coordinate geometry to one Ag(1), one C(3), one H(6), and one H(7) atom. The N(2)-H(6) bond length is 0.94 Å. The N(2)-H(7) bond length is 0.97 Å. There are six 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 N(1) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(1) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one N(2) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one N(2) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(3) atom. Linkers: 16 N[C@H]1C[C@@H](N)C[C@@H](N)C1. Metal clusters: 12 [Ag]. RCSR code: ctn. The MOF has largest included sphere 4.84 A, density 1.18 g/cm3, surface area 4513.16 m2/g, accessible volume 0.40 cm3/g

FAQGIP_clean

Mn6C48N8H36S6O27 crystallizes in the trigonal R-3c space group. Mn(1) is bonded to one N(1), one O(1), one O(2), one O(4), and one O(5) atom to form MnNO4 square pyramids that share a cornercorner with one Mn(1)NO4 square pyramid, a cornercorner with one C(8)H2N2 tetrahedra, and corners with two equivalent C(7)H2N2 tetrahedra. The Mn(1)-N(1) bond length is 2.34 Å. The Mn(1)-O(1) bond length is 2.15 Å. The Mn(1)-O(2) bond length is 2.14 Å. The Mn(1)-O(4) bond length is 2.17 Å. The Mn(1)-O(5) bond length is 2.24 Å. There are eight 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 S(1) atom. The C(5)-C(4) bond length is 1.36 Å. The C(5)-C(6) bond length is 1.50 Å. The C(5)-S(1) bond length is 1.71 Å. In the second C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(3), and one O(4) atom. The C(6)-O(3) bond length is 1.24 Å. The C(6)-O(4) bond length is 1.25 Å. In the third C site, C(7) is bonded to two equivalent N(1) and two equivalent H(3,4) atoms to form CH2N2 tetrahedra that share corners with two equivalent Mn(1)NO4 square pyramids, corners with two equivalent C(7)H2N2 tetrahedra, and corners with two equivalent C(8)H2N2 tetrahedra. There is one shorter (1.49 Å) and one longer (1.50 Å) C(7)-N(1) bond length. Both C(7)-H(3,4) bond lengths are 0.97 Å. In the fourth C site, C(8) is bonded to one N(1), one N(2), one H(5), and one H(6) atom to form CH2N2 tetrahedra that share a cornercorner with one Mn(1)NO4 square pyramid, corners with two equivalent C(7)H2N2 tetrahedra, and corners with two equivalent C(8)H2N2 tetrahedra. The C(8)-N(1) bond length is 1.49 Å. The C(8)-N(2) bond length is 1.45 Å. The C(8)-H(5) bond length is 0.97 Å. The C(8)-H(6) bond length is 0.97 Å. In the fifth 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 1.25 Å. In the sixth 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(3) bond length is 1.36 Å. The C(2)-S(1) bond length is 1.72 Å. In the seventh 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 eighth C site, C(4) is bonded in a distorted single-bond geometry to one C(5) and one H(2) atom. The C(4)-H(2) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Mn(1), one C(8), and two equivalent C(7) atoms to form corner-sharing NMnC3 tetrahedra. In the second N site, N(2) is bonded in a trigonal non-coplanar geometry to three equivalent C(8) atoms. 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(8) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(8) atom. S(1) is bonded in an L-shaped geometry to one C(2) and one C(5) atom. There are five inequivalent O sites. In the first O site, O(5) is bonded in a bent 120 degrees geometry to two equivalent Mn(1) atoms. In the second O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one C(1) atom. In the third O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one C(1) atom. In the fourth O site, O(3) is bonded in a single-bond geometry to one C(6) atom. In the fifth O site, O(4) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(6) atom. Linkers: 3 C1N2CN3CN1CN(C2)C3 ,12 [O]C(=O)c1ccc(C([O])=O)s1. Metal clusters: 6 [Mn] ,3 O=[C]O[Mn@]12O[C]O[Mn@](O[C]=O)(O[C]O1)O2. The MOF has largest included sphere 5.30 A, density 1.22 g/cm3, surface area 3823.97 m2/g, accessible volume 0.40 cm3/g

NEFZOO_clean

CuH4(C2N)4(HC2N)2 crystallizes in the tetragonal P4_32_12 space group. The structure consists of eight n-methyl methanimine molecules inside a CuH4(C2N)4 framework. In the CuH4(C2N)4 framework, Cu(1) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent N(2) atoms. Both Cu(1)-N(1) bond lengths are 2.01 Å. Both Cu(1)-N(2) bond lengths are 2.17 Å. There are four 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 H(1) atom. The C(1)-C(2) bond length is 1.40 Å. The C(1)-N(1) bond length is 1.33 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(1), one N(2), and one H(2) atom. 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 distorted single-bond geometry to one N(2) atom. The C(3)-N(2) bond length is 1.35 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one N(1) atom. The C(4)-N(1) bond length is 1.36 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(4) 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(3) atom. 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. Linkers: 4 c1cnc2c(n1)c1nccnc1c1nccnc21. Metal clusters: 4 [Cu]. The MOF has largest included sphere 5.01 A, density 1.17 g/cm3, surface area 3771.21 m2/g, accessible volume 0.45 cm3/g

RAZXIA02_clean

KCo3H4(C5O7)2(CH2)2 crystallizes in the tetragonal I-42d space group. The structure consists of sixteen 02329_fluka molecules inside a KCo3H4(C5O7)2 framework. In the KCo3H4(C5O7)2 framework, K(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms. Both K(1)-O(1) bond lengths are 2.75 Å. Both K(1)-O(4) bond lengths are 2.71 Å. Both K(1)-O(6) bond lengths are 3.00 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 2.14 Å. The Co(1)-O(4) bond length is 2.06 Å. The Co(1)-O(6) bond length is 2.07 Å. There are a spread of Co(1)-O(3) bond distances ranging from 2.06-2.19 Å. In the second Co site, Co(2) is bonded in a 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 1.97 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 1.27 Å. The C(1)-O(2) bond length is 1.27 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 1.42 Å. In the third C site, C(4) is bonded in a water-like geometry to one C(5), one H(3), and one H(4) atom. The C(4)-C(5) bond length is 1.50 Å. The C(4)-H(3) bond length is 0.96 Å. The C(4)-H(4) bond length is 0.96 Å. In the fourth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one O(6), and one O(7) atom. The C(5)-O(6) bond length is 1.23 Å. The C(5)-O(7) bond length is 1.29 Å. In the fifth 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 1.25 Å. The C(6)-O(5) bond length is 1.22 Å. There are two inequivalent H sites. In the first H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(4) atom. There are seven 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. 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 7.82 A, density 1.54 g/cm3, surface area 2250.34 m2/g, accessible volume 0.26 cm3/g

VOYLUS_clean

AgC29N4H21(CH)3(C7H4)2 is Indium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve 02329_fluka molecules, four AgC29N4H21 clusters, and four C7H4 clusters. In each AgC29N4H21 cluster, Ag(1) is bonded in a rectangular see-saw-like geometry to one N(1), one N(2), one N(3), and one N(4) atom. The Ag(1)-N(1) bond length is 2.45 Å. The Ag(1)-N(2) bond length is 2.33 Å. The Ag(1)-N(3) bond length is 2.37 Å. The Ag(1)-N(4) bond length is 2.22 Å. There are twenty-nine inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(3), one N(1), and one H(1) atom. The C(1)-C(3) bond length is 1.40 Å. 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(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 1.38 Å. The C(3)-C(6) bond length is 1.47 Å. In the fourth C site, C(5) is bonded in a distorted single-bond geometry to one C(3) and one H(4) atom. The C(5)-H(4) bond length is 0.95 Å. In the fifth C site, C(6) is bonded in a trigonal planar geometry to one C(3), 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 1.39 Å. In the sixth C site, C(7) is bonded in a distorted single-bond geometry to one C(6) and one H(5,6) atom. The C(7)-H(5,6) bond length is 0.95 Å. In the seventh C site, C(8) is bonded in a distorted single-bond geometry to one C(6) and one H(5,6) atom. The C(8)-H(5,6) bond length is 0.95 Å. In the eighth C site, C(19) is bonded in a distorted single-bond geometry to one C(25) and one H(11) atom. The C(19)-C(25) bond length is 1.39 Å. The C(19)-H(11) bond length is 0.95 Å. In the ninth C site, C(20) is bonded in a distorted single-bond geometry to one C(25) and one H(12) atom. The C(20)-C(25) bond length is 1.37 Å. The C(20)-H(12) bond length is 0.95 Å. In the tenth C site, C(25) is bonded in a trigonal planar geometry to one C(19), one C(20), and one C(30) atom. The C(25)-C(30) bond length is 1.49 Å. In the eleventh C site, C(26) is bonded in a distorted single-bond geometry to one C(31) and one H(17) atom. The C(26)-C(31) bond length is 1.39 Å. The C(26)-H(17) bond length is 0.95 Å. In the twelfth C site, C(27) is bonded in a distorted single-bond geometry to one C(31) and one H(18) atom. The C(27)-C(31) bond length is 1.39 Å. The C(27)-H(18) bond length is 0.95 Å. In the thirteenth C site, C(31) is bonded in a trigonal planar geometry to one C(26), one C(27), and one C(35) atom. The C(31)-C(35) bond length is 1.48 Å. In the fourteenth C site, C(35) is bonded in a trigonal planar geometry to one C(31), one C(38), and one C(39) atom. The C(35)-C(38) bond length is 1.38 Å. The C(35)-C(39) bond length is 1.39 Å. In the fifteenth C site, C(28) is bonded in a distorted single-bond geometry to one C(32) and one H(19,20) atom. The C(28)-C(32) bond length is 1.39 Å. The C(28)-H(19,20) bond length is 0.95 Å. In the sixteenth C site, C(29) is bonded in a distorted single-bond geometry to one C(32) and one H(19,20) atom. The C(29)-C(32) bond length is 1.40 Å. The C(29)-H(19,20) bond length is 0.95 Å. In the seventeenth C site, C(38) is bonded in a distorted bent 120 degrees geometry to one C(35), one N(3), and one H(24) atom. The C(38)-N(3) bond length is 1.35 Å. The C(38)-H(24) bond length is 0.95 Å. In the eighteenth C site, C(39) is bonded in a distorted single-bond geometry to one C(35) and one H(25) atom. The C(39)-H(25) bond length is 0.95 Å. In the nineteenth C site, C(30) is bonded in a trigonal planar geometry to one C(25), one C(33), and one C(34) atom. The C(30)-C(33) bond length is 1.37 Å. The C(30)-C(34) bond length is 1.38 Å. In the twentieth C site, C(32) is bonded in a trigonal planar geometry to one C(28), one C(29), and one C(36) atom. The C(32)-C(36) bond length is 1.49 Å. In the twenty-first C site, C(33) is bonded in a distorted bent 120 degrees geometry to one C(30), one N(2), and one H(21) atom. The C(33)-N(2) bond length is 1.34 Å. The C(33)-H(21) bond length is 0.95 Å. In the twenty-second C site, C(34) is bonded in a distorted single-bond geometry to one C(30) and one H(22) atom. The C(34)-H(22) bond length is 0.95 Å. In the twenty-third C site, C(36) is bonded in a trigonal planar geometry to one C(32), one C(40), and one C(41) atom. The C(36)-C(40) bond length is 1.39 Å. The C(36)-C(41) bond length is 1.39 Å. In the twenty-fourth C site, C(45) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(31) atom. The C(45)-N(3) bond length is 1.34 Å. The C(45)-H(31) bond length is 0.95 Å. In the twenty-fifth C site, C(40) is bonded in a distorted trigonal planar geometry to one C(36), one N(4), and one H(26) atom. The C(40)-N(4) bond length is 1.35 Å. The C(40)-H(26) bond length is 0.95 Å. In the twenty-sixth C site, C(41) is bonded in a distorted single-bond geometry to one C(36) and one H(27) atom. The C(41)-H(27) bond length is 0.95 Å. In the twenty-seventh C site, C(42) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(28) atom. The C(42)-N(2) bond length is 1.34 Å. The C(42)-H(28) bond length is 0.95 Å. In the twenty-eighth C site, C(44) is bonded in a distorted single-bond geometry to one C(46) and one H(30) atom. The C(44)-C(46) bond length is 1.37 Å. The C(44)-H(30) bond length is 0.95 Å. In the twenty-ninth C site, C(46) is bonded in a distorted trigonal planar geometry to one C(44), one N(4), and one H(32) atom. The C(46)-N(4) bond length is 1.34 Å. The C(46)-H(32) bond length is 0.95 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted bent 120 degrees geometry to one Ag(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 Ag(1), one C(33), and one C(42) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Ag(1), one C(38), and one C(45) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Ag(1), one C(40), and one C(46) atom. There are nineteen 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(4) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(5,6) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(11) is bonded in a single-bond geometry to one C(19) atom. In the sixth H site, H(12) is bonded in a single-bond geometry to one C(20) atom. In the seventh H site, H(25) is bonded in a single-bond geometry to one C(39) atom. In the eighth H site, H(17) is bonded in a single-bond geometry to one C(26) atom. In the ninth H site, H(18) is bonded in a single-bond geometry to one C(27) atom. In the tenth H site, H(19,20) 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(33) atom. In the twelfth H site, H(22) is bonded in a single-bond geometry to one C(34) atom. In the thirteenth H site, H(24) is bonded in a single-bond geometry to one C(38) atom. In the fourteenth H site, H(28) is bonded in a single-bond geometry to one C(42) atom. In the fifteenth H site, H(26) is bonded in a single-bond geometry to one C(40) atom. In the sixteenth H site, H(30) is bonded in a single-bond geometry to one C(44) atom. In the seventeenth H site, H(31) is bonded in a single-bond geometry to one C(45) atom. In the eighteenth H site, H(32) is bonded in a single-bond geometry to one C(46) atom. In the nineteenth H site, H(27) is bonded in a single-bond geometry to one C(41) atom. In each C7H4 cluster, there are fourteen inequivalent C sites. In the first C site, C(9) is bonded in a distorted single-bond geometry to one C(11) and one H(7,8) atom. The C(9)-C(11) bond length is 1.39 Å. The C(9)-H(7,8) bond length is 0.95 Å. In the second C site, C(10) is bonded in a distorted single-bond geometry to one C(11) and one H(7,8) atom. The C(10)-C(11) bond length is 1.38 Å. The C(10)-H(7,8) bond length is 0.95 Å. In the third C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(9) atom. The C(11)-C(12) bond length is 1.49 Å. In the fourth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(14) atom. The C(12)-C(13) bond length is 1.51 Å. The C(12)-C(14) bond length is 1.35 Å. In the fifth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(15), and one C(16) atom. The C(13)-C(15) bond length is 1.38 Å. The C(13)-C(16) bond length is 1.37 Å. In the sixth C site, C(14) is bonded in a trigonal planar geometry to one C(12), one C(17), and one C(18) atom. The C(14)-C(17) bond length is 1.50 Å. The C(14)-C(18) bond length is 1.49 Å. In the seventh C site, C(15) is bonded in a distorted single-bond geometry to one C(13) and one H(9) atom. The C(15)-H(9) bond length is 0.95 Å. In the eighth C site, C(16) is bonded in a distorted single-bond geometry to one C(13) and one H(10) atom. The C(16)-H(10) bond length is 0.95 Å. In the ninth C site, C(17) is bonded in a trigonal planar geometry to one C(14), one C(21), and one C(22) atom. The C(17)-C(21) bond length is 1.39 Å. The C(17)-C(22) bond length is 1.38 Å. In the tenth C site, C(18) is bonded in a trigonal planar geometry to one C(14), one C(23), and one C(24) atom. The C(18)-C(23) bond length is 1.39 Å. The C(18)-C(24) bond length is 1.39 Å. In the eleventh C site, C(21) is bonded in a distorted single-bond geometry to one C(17) and one H(13) atom. The C(21)-H(13) bond length is 0.95 Å. In the twelfth C site, C(22) is bonded in a distorted single-bond geometry to one C(17) and one H(14) atom. The C(22)-H(14) bond length is 0.95 Å. In the thirteenth C site, C(23) is bonded in a distorted single-bond geometry to one C(18) and one H(15) atom. The C(23)-H(15) bond length is 0.95 Å. In the fourteenth C site, C(24) is bonded in a distorted single-bond geometry to one C(18) and one H(16) atom. The C(24)-H(16) bond length is 0.95 Å. There are seven inequivalent H sites. In the first H site, H(7,8) is bonded in a single-bond geometry to one C(9) atom. In the second H site, H(10) is bonded in a single-bond geometry to one C(16) atom. In the third H site, H(13) is bonded in a single-bond geometry to one C(21) atom. In the fourth H site, H(16) is bonded in a single-bond geometry to one C(24) atom. In the fifth H site, H(9) is bonded in a single-bond geometry to one C(15) atom. In the sixth H site, H(14) is bonded in a single-bond geometry to one C(22) atom. In the seventh H site, H(15) is bonded in a single-bond geometry to one C(23) atom. Linkers: 4 c1cncc(-c2ccc([C]([C](c3ccc(-c4cccnc4)cc3)c3ccc(-c4cccnc4)cc3)c3ccc(-c4cccnc4)cc3)cc2)c1 ,2 [c]1[c]ncc(-c2ccc([C]([C](c3ccc(-c4cccnc4)cc3)c3ccc(-c4cccnc4)cc3)c3ccc(-c4cccnc4)cc3)cc2)c1 ,2 [CH]C(=[CH])c1ccc([C]([C](c2ccc(-c3cccnc3)cc2)c2ccc(-c3cccnc3)cc2)c2ccc(-c3cccnc3)cc2)cc1. Metal clusters: 4 [Ag]. The MOF has largest included sphere 5.47 A, density 1.12 g/cm3, surface area 4952.26 m2/g, accessible volume 0.41 cm3/g

TOTVEF_clean

Zn2C7H6(N4O)2 crystallizes in the trigonal R-3 space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one N(1), one N(4), one N(8), one O(1), and one O(2) atom to form corner-sharing ZnN3O2 trigonal bipyramids. The Zn(1)-N(1) bond length is 2.04 Å. The Zn(1)-N(4) bond length is 2.05 Å. The Zn(1)-N(8) bond length is 2.03 Å. The Zn(1)-O(1) bond length is 2.07 Å. The Zn(1)-O(2) bond length is 2.07 Å. In the second Zn site, Zn(2) is bonded to one N(2), one N(5), one N(7), one O(1), and one O(2) atom to form corner-sharing ZnN3O2 trigonal bipyramids. The Zn(2)-N(2) bond length is 2.25 Å. The Zn(2)-N(5) bond length is 2.07 Å. The Zn(2)-N(7) bond length is 2.23 Å. The Zn(2)-O(1) bond length is 1.95 Å. The Zn(2)-O(2) bond length is 1.96 Å. There are seven inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal non-coplanar geometry to one C(6), one C(7), and one O(2) atom. The C(1)-C(6) bond length is 1.54 Å. The C(1)-C(7) bond length is 0.81 Å. The C(1)-O(2) bond length is 1.41 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(3), one N(1), and one N(4) atom. The C(2)-C(3) bond length is 1.50 Å. The C(2)-N(1) bond length is 1.33 Å. The C(2)-N(4) bond length is 1.34 Å. In the third C site, C(3) is bonded in a water-like geometry to one C(2) and two equivalent H(1,2) atoms. Both C(3)-H(1,2) bond lengths are 0.97 Å. In the fourth C site, C(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent H(3,4) and one O(1) atom. Both C(4)-H(3,4) bond lengths are 0.97 Å. The C(4)-O(1) bond length is 1.41 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(6), one N(5), and one N(8) atom. The C(5)-C(6) bond length is 1.50 Å. The C(5)-N(5) bond length is 1.32 Å. The C(5)-N(8) bond length is 1.33 Å. In the sixth C site, C(6) is bonded in a water-like geometry to one C(1); one C(5); and two equivalent H(5,6) atoms. Both C(6)-H(5,6) bond lengths are 0.97 Å. In the seventh C site, C(7) is bonded in a single-bond geometry to one C(1) atom. There are eight inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(2), 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 trigonal planar geometry to one Zn(2), 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(2), 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(5), 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 distorted trigonal planar geometry to one Zn(2), one N(6), and one N(8) atom. The N(7)-N(8) bond length is 1.34 Å. In the eighth N site, N(8) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(5), and one N(7) atom. There are three inequivalent H sites. In the first H site, H(1,2) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(3,4) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(5,6) 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 trigonal planar geometry to one Zn(1), one Zn(2), and one C(4) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Zn(1), one Zn(2), and one C(1) atom. Linkers: 18 [C][C]([O])CC1=NN=N[N]1 ,18 [O]CCC1=NN=N[N]1. Metal clusters: 36 [Zn]. The MOF has largest included sphere 6.01 A, density 2.05 g/cm3, surface area 2949.72 m2/g, accessible volume 0.14 cm3/g

OXANUX_clean

Co3C28N4H22O9 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one N(1), one O(2), one O(3), one O(4), and one O(5) atom to form distorted CoNO4 square pyramids that share a cornercorner with one Co(2)N2O3 square pyramid and a cornercorner with one Co(1)NO4 square pyramid. The Co(1)-N(1) bond length is 2.18 Å. The Co(1)-O(2) bond length is 2.05 Å. The Co(1)-O(3) bond length is 2.06 Å. The Co(1)-O(4) bond length is 2.06 Å. The Co(1)-O(5) bond length is 2.10 Å. In the second Co site, Co(2) is bonded to one N(2), one N(3), one O(5), and two equivalent O(1) atoms to form corner-sharing CoN2O3 square pyramids. The Co(2)-N(2) bond length is 2.13 Å. The Co(2)-N(3) bond length is 2.20 Å. The Co(2)-O(5) bond length is 2.11 Å. Both Co(2)-O(1) bond lengths are 2.08 Å. There are sixteen inequivalent C sites. In the first C site, C(13) is bonded in a trigonal planar geometry to one C(14) and two equivalent C(8) atoms. The C(13)-C(14) bond length is 1.51 Å. Both C(13)-C(8) bond lengths are 1.36 Å. In the second C site, C(14) is bonded in a bent 120 degrees geometry to one C(13) and two equivalent O(3) atoms. Both C(14)-O(3) bond lengths are 1.20 Å. In the third C site, C(15) is bonded in a 5-coordinate geometry to one C(16), two equivalent C(10), and two equivalent C(12) atoms. The C(15)-C(16) bond length is 1.50 Å. Both C(15)-C(10) bond lengths are 1.34 Å. Both C(15)-C(12) bond lengths are 1.41 Å. In the fourth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(15) and two equivalent O(4) atoms. Both C(16)-O(4) bond lengths are 1.21 Å. In the fifth C site, C(1) is bonded in a 2-coordinate 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. In the sixth 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 1.35 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(4), and one C(6) atom. The C(3)-C(4) bond length is 1.41 Å. The C(3)-C(6) bond length is 1.51 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 H(3) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-H(3) bond length is 0.95 Å. In the ninth 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 tenth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(3), 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 1.26 Å. In the eleventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(8), one N(2), and one H(5) atom. The C(7)-C(8) bond length is 1.37 Å. The C(7)-N(2) bond length is 1.33 Å. The C(7)-H(5) bond length is 0.95 Å. In the twelfth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(13), one C(7), and one H(6) atom. The C(8)-H(6) bond length is 0.95 Å. In the thirteenth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(7) atom. The C(9)-N(3) bond length is 1.33 Å. The C(9)-H(7) bond length is 0.95 Å. In the fourteenth C site, C(10) is bonded in a distorted single-bond geometry to one C(15) and one H(8) atom. The C(10)-H(8) bond length is 0.95 Å. In the fifteenth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(10) atom. The C(11)-N(3) bond length is 1.34 Å. The C(11)-H(10) bond length is 0.95 Å. In the sixteenth C site, C(12) is bonded in a distorted single-bond geometry to one C(15) and one H(11) atom. The C(12)-H(11) 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 Co(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 Co(2) and two equivalent C(7) atoms. In the third N site, N(3) is bonded in a 5-coordinate geometry to one Co(2), two equivalent C(11), and two equivalent C(9) atoms. 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(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(10) atom. In the ninth H site, H(9) is bonded in a distorted single-bond geometry to one H(9) and one O(5) atom. The H(9)-H(9) bond length is 0.32 Å. The H(9)-O(5) bond length is 0.85 Å. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(11) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(12) atom. There are five 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(6) atom. In the second O site, O(5) is bonded in a 5-coordinate geometry to one Co(2), two equivalent Co(1), and two equivalent H(9) atoms. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Co(1) and one C(14) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(16) atom. In the fifth O site, O(1) is bonded in a bent 120 degrees geometry to one Co(2) and one C(6) atom. Linkers: 12 [O]C(=O)c1ccncc1 ,3 [C@@H]12[C@@H]3[C@@]42[C@H]2[C@@H]4[C@H]4[N@@]5([C@H]1[C@H]35)[C@@H]24.[O][C]=O ,1 [C@@H]12[C@@H]3[C@@]42[C@@H]2[C@H]4[C@@H]4[N@@]5([C@H]1[C@H]35)[C@H]24.[O][C]=O. Metal clusters: 4 [C]1O[Co]O[C]O[Co]2O[C]O[Co](O1)O[C]O2.[H].[OH]. The MOF has largest included sphere 5.95 A, density 1.10 g/cm3, surface area 3630.68 m2/g, accessible volume 0.47 cm3/g

IKETUO_clean

TbC7H2(NO3)2 crystallizes in the triclinic P-1 space group. Tb(1) is bonded in a 7-coordinate geometry to one N(1), one N(2), one O(1), one O(2), one O(3), one O(5), and one O(6) atom. The Tb(1)-N(1) bond length is 2.65 Å. The Tb(1)-N(2) bond length is 2.74 Å. The Tb(1)-O(1) bond length is 2.39 Å. The Tb(1)-O(2) bond length is 2.41 Å. The Tb(1)-O(3) bond length is 2.34 Å. The Tb(1)-O(5) bond length is 2.42 Å. The Tb(1)-O(6) bond length is 2.43 Å. There are seven 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 1.50 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 distorted trigonal planar geometry to one C(1), one C(3), and one N(1) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-N(1) bond length is 1.36 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(2), one N(1), and one H(1) atom. The C(3)-N(1) bond length is 1.31 Å. The C(3)-H(1) 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(5), one O(3), and one O(4) atom. The C(4)-C(5) bond length is 1.49 Å. The C(4)-O(3) bond length is 1.26 Å. The C(4)-O(4) bond length is 1.26 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one C(6), and one N(2) atom. The C(5)-C(6) bond length is 1.36 Å. The C(5)-N(2) bond length is 1.36 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(5), one N(2), and one H(2) atom. The C(6)-N(2) bond length is 1.36 Å. The C(6)-H(2) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(7)-O(5) bond length is 1.25 Å. The C(7)-O(6) bond length is 1.25 Å. There are two 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(1), one C(5), and one C(6) atom. 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(2) is bonded in a single-bond geometry to one C(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted 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(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Tb(1) and one C(4) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to 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(7) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Tb(1) and one C(7) atom. Linkers: 3 [O]C(=O)c1cnc(C([O])=O)cn1 ,1 [O]C(=O)C([O])=O ,2 [C]c1cnc(C([O])=O)cn1. Metal clusters: 2 [Tb]. The MOF has largest included sphere 5.45 A, density 1.68 g/cm3, surface area 2707.06 m2/g, accessible volume 0.34 cm3/g

VIYMAT_clean

Nd2C18H6(SO4)3 crystallizes in the triclinic P-1 space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a distorted pentagonal pyramidal geometry to one O(1), one O(12), one O(4), one O(5), one O(6), and one O(8) atom. The Nd(1)-O(1) bond length is 2.47 Å. The Nd(1)-O(12) bond length is 2.37 Å. The Nd(1)-O(4) bond length is 2.39 Å. The Nd(1)-O(5) bond length is 2.45 Å. The Nd(1)-O(6) bond length is 2.38 Å. The Nd(1)-O(8) bond length is 2.45 Å. In the second Nd site, Nd(2) is bonded in a distorted pentagonal pyramidal geometry to one O(10), one O(11), one O(2), one O(3), one O(7), and one O(9) atom. The Nd(2)-O(10) bond length is 2.45 Å. The Nd(2)-O(11) bond length is 2.39 Å. The Nd(2)-O(2) bond length is 2.41 Å. The Nd(2)-O(3) bond length is 2.43 Å. The Nd(2)-O(7) bond length is 2.40 Å. The Nd(2)-O(9) bond length is 2.40 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 C(10), one O(5), and one O(6) atom. The C(1)-C(10) bond length is 1.47 Å. The C(1)-O(5) bond length is 1.26 Å. The C(1)-O(6) bond length is 1.26 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(10), and one O(7) atom. The C(2)-C(5) bond length is 1.49 Å. The C(2)-O(10) bond length is 1.26 Å. The C(2)-O(7) bond length is 1.26 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(10) and one H(1) atom. The C(3)-C(10) bond length is 1.37 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(15), one C(16), and one S(2) atom. The C(4)-C(15) bond length is 1.37 Å. The C(4)-C(16) bond length is 1.49 Å. The C(4)-S(2) bond length is 1.72 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(17), one C(2), and one S(3) atom. The C(5)-C(17) bond length is 1.37 Å. The C(5)-S(3) bond length is 1.72 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(12), one O(1), and one O(12) atom. The C(6)-C(12) bond length is 1.50 Å. The C(6)-O(1) bond length is 1.26 Å. The C(6)-O(12) bond length is 1.23 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(14), one O(11), and one O(2) atom. The C(7)-C(14) bond length is 1.49 Å. The C(7)-O(11) bond length is 1.25 Å. The C(7)-O(2) bond length is 1.26 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(9) and one H(2) atom. The C(8)-C(9) bond length is 1.37 Å. The C(8)-H(2) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(11), one C(8), and one S(1) atom. The C(9)-C(11) bond length is 1.49 Å. The C(9)-S(1) bond length is 1.71 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(1), one C(3), and one S(1) atom. The C(10)-S(1) bond length is 1.72 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(4), and one O(8) atom. The C(11)-O(4) bond length is 1.25 Å. The C(11)-O(8) bond length is 1.26 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(13), one C(6), and one S(2) atom. The C(12)-C(13) bond length is 1.37 Å. The C(12)-S(2) bond length is 1.71 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(12) and one H(3) atom. The C(13)-H(3) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(18), one C(7), and one S(3) atom. The C(14)-C(18) bond length is 1.37 Å. The C(14)-S(3) bond length is 1.73 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(4) and one H(4) atom. The C(15)-H(4) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(3), and one O(9) atom. The C(16)-O(3) bond length is 1.26 Å. The C(16)-O(9) bond length is 1.25 Å. In the seventeenth C site, C(17) is bonded in a distorted single-bond geometry to one C(5) and one H(5) atom. The C(17)-H(5) bond length is 0.93 Å. In the eighteenth C site, C(18) is bonded in a single-bond geometry to one C(14) and one H(6) atom. The C(18)-H(6) 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(8) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(13) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(15) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(17) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(18) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in an L-shaped geometry to one C(10) and one C(9) atom. In the second S site, S(2) is bonded in an L-shaped geometry to one C(12) and one C(4) atom. In the third S site, S(3) is bonded in an L-shaped geometry to one C(14) and one C(5) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Nd(1) and one C(6) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Nd(2) and one C(7) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Nd(2) and one C(16) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Nd(1) and one C(11) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Nd(1) and one C(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Nd(1) and one C(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Nd(2) and one C(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Nd(1) and one C(11) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Nd(2) and one C(16) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Nd(2) and one C(2) atom. In the eleventh O site, O(11) is bonded in a linear geometry to one Nd(2) and one C(7) atom. In the twelfth O site, O(12) is bonded in a distorted linear geometry to one Nd(1) and one C(6) atom. Linkers: 6 [O]C(=O)c1ccc(C([O])=O)s1. Metal clusters: 4 [Nd]. The MOF has largest included sphere 5.61 A, density 1.47 g/cm3, surface area 3024.81 m2/g, accessible volume 0.40 cm3/g

EVUNEP_clean

SmZn2C11H2(N2O5)2 crystallizes in the monoclinic C2/c space group. Sm(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(4), one O(6), one O(7), one O(9), and two equivalent O(3) atoms. The Sm(1)-O(1) bond length is 2.43 Å. The Sm(1)-O(10) bond length is 2.47 Å. The Sm(1)-O(4) bond length is 2.81 Å. The Sm(1)-O(6) bond length is 2.39 Å. The Sm(1)-O(7) bond length is 2.38 Å. The Sm(1)-O(9) bond length is 2.44 Å. There is one shorter (2.44 Å) and one longer (2.59 Å) Sm(1)-O(3) bond length. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in an octahedral geometry to one N(1), one N(2), one N(4), one O(2), one O(4), and one O(5) atom. The Zn(1)-N(1) bond length is 2.09 Å. The Zn(1)-N(2) bond length is 2.05 Å. The Zn(1)-N(4) bond length is 2.09 Å. The Zn(1)-O(2) bond length is 2.30 Å. The Zn(1)-O(4) bond length is 2.23 Å. The Zn(1)-O(5) bond length is 2.16 Å. In the second Zn site, Zn(2) is bonded in a distorted T-shaped geometry to one N(3), one O(2), and one O(8) atom. The Zn(2)-N(3) bond length is 2.02 Å. The Zn(2)-O(2) bond length is 1.99 Å. The Zn(2)-O(8) bond length is 2.19 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 1.48 Å. The C(1)-O(1) bond length is 1.24 Å. The C(1)-O(2) bond length is 1.28 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(2) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-N(2) 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 N(1) atom. 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 O(3) and one O(4) atom. The C(4)-O(3) bond length is 1.28 Å. The C(4)-O(4) bond length is 1.25 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(1) atom. The C(5)-N(1) bond length is 1.33 Å. The C(5)-N(2) bond length is 1.33 Å. The C(5)-H(1) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(5), and one O(6) atom. The C(6)-C(7) bond length is 1.47 Å. The C(6)-O(5) bond length is 1.26 Å. The C(6)-O(6) bond length is 1.25 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(6), one C(8), and one N(4) atom. The C(7)-C(8) bond length is 1.38 Å. The C(7)-N(4) bond length is 1.37 Å. In the eighth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(7), one C(9), and one N(3) atom. The C(8)-C(9) bond length is 1.48 Å. The C(8)-N(3) bond length is 1.37 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(7), and one O(8) atom. The C(9)-O(7) bond length is 1.25 Å. The C(9)-O(8) bond length is 1.26 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(2) atom. The C(10)-N(3) bond length is 1.34 Å. The C(10)-N(4) bond length is 1.34 Å. The C(10)-H(2) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to two equivalent O(9) atoms. Both C(11)-O(9) bond lengths are 1.25 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to two equivalent O(10) atoms. Both C(12)-O(10) bond lengths are 1.23 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(3), and one C(5) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Zn(1), one C(2), and one C(5) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Zn(2), one C(10), and one C(8) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(10), and one C(7) 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(10) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Sm(1) and one C(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Zn(1), one Zn(2), and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Sm(1) and one C(4) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Sm(1), one Zn(1), and one C(4) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(6) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Sm(1) and one C(6) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Sm(1) and one C(9) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one C(9) atom. In the ninth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Sm(1) and one C(12) atom. In the tenth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Sm(1) and one C(11) atom. Linkers: 7 [O]C(=O)[C]1N=CN=C1C([O])=O ,1 [O]C(=O)C1=C(C([O])=O)N=C[N]1 ,2 [O]C(=O)C([O])=O. Metal clusters: 4 [Sm] ,8 [Zn]. The MOF has largest included sphere 4.38 A, density 2.21 g/cm3, surface area 2390.21 m2/g, accessible volume 0.16 cm3/g

ODAGEI_clean

AgC20N4H14S2O(CH)4 crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of one hundred and forty-four 02329_fluka molecules and six AgC20N4H14S2O clusters. In each AgC20N4H14S2O cluster, Ag(1) is bonded in a 4-coordinate geometry to one N(1), one N(2), one N(3), and one N(4) atom. The Ag(1)-N(1) bond length is 2.38 Å. The Ag(1)-N(2) bond length is 2.31 Å. The Ag(1)-N(3) bond length is 2.40 Å. The Ag(1)-N(4) bond length is 2.34 Å. There are twenty inequivalent C sites. In the first C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(14), and one C(8) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-C(14) bond length is 1.38 Å. The C(9)-C(8) bond length is 1.47 Å. In the second C site, C(10) is bonded in a distorted single-bond geometry to one C(11), one C(9), and one O(1) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-O(1) bond length is 1.38 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 1.33 Å. The C(1)-H(1) bond length is 0.95 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)-C(5) bond length is 1.38 Å. The C(4)-H(4) bond length is 0.95 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one C(6), and one N(1) atom. The C(5)-C(6) bond length is 1.46 Å. The C(5)-N(1) bond length is 1.35 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(5), one N(2), and one S(1) atom. The C(6)-N(2) bond length is 1.31 Å. The C(6)-S(1) bond length is 1.71 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(17) atom. The C(11)-C(12) bond length is 1.40 Å. The C(11)-C(17) bond length is 1.48 Å. In the eighth C site, C(12) is bonded in a distorted single-bond geometry to one C(11), one C(13), and one H(6) atom. The C(12)-C(13) bond length is 1.37 Å. The C(12)-H(6) bond length is 0.95 Å. In the ninth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(15) atom. The C(13)-C(14) bond length is 1.38 Å. The C(13)-C(15) bond length is 1.50 Å. In the tenth C site, C(7) is bonded in a distorted single-bond geometry to one C(8), one H(5), and one S(1) atom. The C(7)-C(8) bond length is 1.37 Å. The C(7)-H(5) bond length is 0.95 Å. The C(7)-S(1) bond length is 1.68 Å. In the eleventh C site, C(15) is bonded in a trigonal non-coplanar geometry to one C(13); one H(8); and two equivalent H(9,10) atoms. The C(15)-H(8) bond length is 0.98 Å. Both C(15)-H(9,10) bond lengths are 0.98 Å. In the twelfth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(7), one C(9), and one N(2) atom. The C(8)-N(2) bond length is 1.37 Å. In the thirteenth C site, C(17) is bonded in a distorted trigonal planar geometry to one C(11), one C(18), and one N(3) atom. The C(17)-C(18) bond length is 1.35 Å. The C(17)-N(3) bond length is 1.37 Å. In the fourteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(17), one H(14), and one S(2) atom. The C(18)-H(14) bond length is 0.95 Å. The C(18)-S(2) bond length is 1.69 Å. In the fifteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(20), one N(3), and one S(2) atom. The C(19)-C(20) bond length is 1.47 Å. The C(19)-N(3) bond length is 1.30 Å. The C(19)-S(2) bond length is 1.72 Å. In the sixteenth C site, C(20) is bonded in a distorted trigonal planar geometry to one C(19), one C(21), and one N(4) atom. The C(20)-C(21) bond length is 1.39 Å. The C(20)-N(4) bond length is 1.33 Å. In the seventeenth C site, C(21) is bonded in a distorted single-bond geometry to one C(20) and one H(15) atom. The C(21)-H(15) bond length is 0.95 Å. In the eighteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13), one C(9), and one H(7) atom. The C(14)-H(7) bond length is 0.95 Å. In the nineteenth C site, C(16) is bonded in a tetrahedral geometry to one H(12); two equivalent H(11,13); and one O(1) atom. The C(16)-H(12) bond length is 0.98 Å. Both C(16)-H(11,13) bond lengths are 0.98 Å. The C(16)-O(1) bond length is 1.43 Å. In the twentieth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(18) atom. The C(24)-N(4) bond length is 1.34 Å. The C(24)-H(18) 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 Ag(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 Ag(1), one C(6), and one C(8) atom. In the third N site, N(3) is bonded in a 3-coordinate geometry to one Ag(1), one C(17), and one C(19) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Ag(1), one C(20), 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(1) 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(7) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(12) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(14) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(15) atom. In the seventh H site, H(9,10) is bonded in a single-bond geometry to one C(15) atom. In the eighth H site, H(11,13) is bonded in a single-bond geometry to one C(16) atom. In the ninth H site, H(12) 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(18) atom. In the eleventh H site, H(15) is bonded in a single-bond geometry to one C(21) atom. In the twelfth H site, H(18) is bonded in a single-bond geometry to one C(24) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in an L-shaped geometry to one C(6) and one C(7) atom. In the second S site, S(2) is bonded in an L-shaped geometry to one C(18) and one C(19) atom. O(1) is bonded in a bent 120 degrees geometry to one C(10) and one C(16) atom. Linkers: 36 COc1c(-c2csc(-c3ccccn3)n2)cc(C)cc1-c1csc(-c2ccccn2)n1. Metal clusters: 36 [Ag]. The MOF has largest included sphere 7.63 A, density 1.34 g/cm3, surface area 4366.40 m2/g, accessible volume 0.32 cm3/g

SETPEO_clean

InC4N2H4Cl3(C4NH2)2 is Indium-derived structured and crystallizes in the cubic I23 space group. The structure is zero-dimensional and consists of eight C4NH2 clusters and twelve InC4N2H4Cl3 clusters. In each C4NH2 cluster, there are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(4) and two equivalent N(1) atoms. The C(1)-C(4) bond length is 1.49 Å. Both C(1)-N(1) bond lengths are 1.38 Å. In the second C site, C(3) is bonded in a distorted single-bond geometry to one C(4) and one H(2,3) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-H(2,3) bond length is 0.95 Å. In the third C site, C(4) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(5) atom. The C(4)-C(5) bond length is 1.39 Å. In the fourth C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one H(2,3) atom. The C(5)-H(2,3) bond length is 0.95 Å. N(1) is bonded in a bent 120 degrees geometry to two equivalent C(1) atoms. H(2,3) is bonded in a single-bond geometry to one C(3) atom. In each InC4N2H4Cl3 cluster, In(1) is bonded in a square pyramidal geometry to two equivalent N(2), one Cl(2), and two equivalent Cl(1) atoms. Both In(1)-N(2) bond lengths are 2.26 Å. The In(1)-Cl(2) bond length is 2.32 Å. Both In(1)-Cl(1) bond lengths are 2.45 Å. There are two inequivalent C sites. In the first C site, C(2) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(1,4) atom. The C(2)-N(2) bond length is 1.39 Å. The C(2)-H(1,4) bond length is 0.95 Å. In the second C site, C(6) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(1,4) atom. The C(6)-N(2) bond length is 1.39 Å. The C(6)-H(1,4) bond length is 0.95 Å. N(2) is bonded in a trigonal planar geometry to one In(1), one C(2), and one C(6) atom. H(1,4) 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 a single-bond geometry to one In(1) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one In(1) atom. Linkers: 5 n1ccc(cc1)C1=NC(=[N]=C([N]1)c1ccncc1)c1ccncc1. Metal clusters: 6 Cl[In](Cl)Cl. The MOF has largest included sphere 14.47 A, density 0.79 g/cm3, surface area 3812.34 m2/g, accessible volume 0.88 cm3/g

CETGOY_clean

Ni2C52N4H52O5(CH2)4(CH3)4 crystallizes in the trigonal P3_121 space group. The structure consists of twelve 02329_fluka molecules and twelve 02329_fluka molecules inside a Ni2C52N4H52O5 framework. In the Ni2C52N4H52O5 framework, Ni(1) is bonded to one N(1), one N(2), one O(1), one O(2), and one O(3) atom to form corner-sharing NiN2O3 square pyramids. The Ni(1)-N(1) bond length is 2.10 Å. The Ni(1)-N(2) bond length is 2.09 Å. The Ni(1)-O(1) bond length is 2.00 Å. The Ni(1)-O(2) bond length is 2.04 Å. The Ni(1)-O(3) bond length is 2.07 Å. There are twenty-six inequivalent C sites. In the first C site, C(1) is bonded in a single-bond geometry to one C(10), one C(3), and one H(2) atom. The C(1)-C(10) bond length is 1.55 Å. The C(1)-C(3) bond length is 1.55 Å. The C(1)-H(2) bond length is 1.00 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(21), one C(5), and one C(6) atom. The C(2)-C(21) bond length is 1.48 Å. The C(2)-C(5) bond length is 1.38 Å. The C(2)-C(6) bond length is 1.41 Å. In the third C site, C(3) is bonded to one C(1), one C(15), one C(16), and one C(4) atom to form corner-sharing CC4 tetrahedra. The C(3)-C(15) bond length is 1.54 Å. The C(3)-C(16) bond length is 1.54 Å. The C(3)-C(4) bond length is 1.55 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(3), 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 distorted single-bond geometry to one C(2) and one H(3) atom. The C(5)-H(3) 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(8), and one H(4) atom. The C(6)-C(8) bond length is 1.37 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 1.33 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(6), one N(1), and one H(6) atom. The C(8)-N(1) 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 distorted single-bond geometry to one C(21) and one H(7) atom. The C(9)-C(21) bond length is 1.36 Å. The C(9)-H(7) bond length is 0.95 Å. In the tenth C site, C(10) is bonded to one C(1), one C(13), one C(18), and one C(23) atom to form corner-sharing CC4 tetrahedra. The C(10)-C(13) bond length is 1.51 Å. The C(10)-C(18) bond length is 1.55 Å. The C(10)-C(23) bond length is 1.67 Å. In the eleventh C site, C(12) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(10) atom. The C(12)-N(2) bond length is 1.32 Å. The C(12)-H(10) bond length is 0.95 Å. In the twelfth C site, C(13) is bonded in a water-like geometry to one C(10), one H(11), and one H(12) atom. The C(13)-H(11) bond length is 0.99 Å. The C(13)-H(12) bond length is 0.99 Å. In the thirteenth C site, C(14) is bonded in a distorted trigonal planar geometry to one C(20), one C(21), and one H(13) atom. The C(14)-C(20) bond length is 1.38 Å. The C(14)-C(21) bond length is 1.37 Å. The C(14)-H(13) bond length is 0.95 Å. In the fourteenth C site, C(15) is bonded in a trigonal non-coplanar geometry to one C(3); one H(15); and two equivalent H(14,16) atoms. The C(15)-H(15) bond length is 0.98 Å. Both C(15)-H(14,16) bond lengths are 0.98 Å. In the fifteenth C site, C(16) is bonded in a water-like geometry to one C(3) and two equivalent H(17,18) atoms. Both C(16)-H(17,18) bond lengths are 0.99 Å. In the sixteenth C site, C(18) is bonded in a trigonal non-coplanar geometry to one C(10); one H(23); and two equivalent H(21,22) atoms. The C(18)-H(23) bond length is 0.98 Å. Both C(18)-H(21,22) bond lengths are 0.98 Å. In the seventeenth C site, C(19) is bonded in a distorted water-like geometry to one C(22), one H(24), and one H(25) atom. The C(19)-C(22) bond length is 1.32 Å. The C(19)-H(24) bond length is 0.99 Å. The C(19)-H(25) bond length is 0.99 Å. In the eighteenth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one C(14), one N(2), and one H(26) atom. The C(20)-N(2) bond length is 1.32 Å. The C(20)-H(26) bond length is 0.95 Å. In the nineteenth C site, C(21) is bonded in a trigonal planar geometry to one C(14), one C(2), and one C(9) atom. In the twentieth C site, C(22) is bonded in a distorted trigonal planar geometry to one C(19), one C(23), and one C(27) atom. The C(22)-C(23) bond length is 1.39 Å. The C(22)-C(27) bond length is 1.39 Å. In the twenty-first C site, C(23) is bonded in a trigonal planar geometry to one C(10), one C(22), and one C(24) atom. The C(23)-C(24) bond length is 1.39 Å. In the twenty-second C site, C(24) is bonded in a distorted single-bond geometry to one C(23) and one H(27) atom. The C(24)-H(27) bond length is 0.95 Å. In the twenty-third C site, C(25) is bonded in a distorted single-bond geometry to one C(26) and one H(28) atom. The C(25)-C(26) bond length is 1.39 Å. The C(25)-H(28) bond length is 0.95 Å. In the twenty-fourth C site, C(26) is bonded in a trigonal planar geometry to one C(25), one C(27), and one C(28) atom. The C(26)-C(27) bond length is 1.39 Å. The C(26)-C(28) bond length is 1.59 Å. In the twenty-fifth C site, C(27) is bonded in a single-bond geometry to one C(22), one C(26), and one H(29) atom. The C(27)-H(29) bond length is 0.95 Å. In the twenty-sixth C site, C(28) is bonded in a single-bond geometry to one C(26) and one H(30) atom. The C(28)-H(30) bond length is 1.00 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Ni(1), one C(7), and one C(8) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Ni(1), one C(12), and one C(20) atom. There are twenty-three 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 0.84 Å. 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(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(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(13) atom. In the tenth H site, H(12) is bonded in a single-bond geometry to one C(13) atom. In the eleventh H site, H(13) is bonded in a single-bond geometry to one C(14) atom. In the twelfth H site, H(14,16) is bonded in a single-bond geometry to one C(15) atom. In the thirteenth H site, H(15) is bonded in a single-bond geometry to one C(15) atom. In the fourteenth H site, H(17,18) is bonded in a single-bond geometry to one C(16) atom. In the fifteenth H site, H(21,22) 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(18) 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(19) atom. In the nineteenth H site, H(26) is bonded in a single-bond geometry to one C(20) atom. In the twentieth H site, H(27) is bonded in a single-bond geometry to one C(24) atom. In the twenty-first H site, H(28) is bonded in a single-bond geometry to one C(25) atom. In the twenty-second H site, H(29) is bonded in a single-bond geometry to one C(27) atom. In the twenty-third H site, H(30) is bonded in a single-bond geometry to one C(28) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one C(4) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one C(4) atom. In the third O site, O(3) is bonded in a water-like geometry to two equivalent Ni(1) and two equivalent H(1) atoms. Linkers: 6 c1cc(-c2ccncc2)ccn1. Metal clusters: 6 [Ni]. The MOF has largest included sphere 10.23 A, density 0.62 g/cm3, surface area 5342.85 m2/g, accessible volume 1.18 cm3/g

DUGBAJ_clean

Tb2Fe3C24(NO4)6(CH)18 crystallizes in the hexagonal P6/mcc space group. The structure consists of thirty-six 02329_fluka molecules inside a Tb2Fe3C24(NO4)6 framework. In the Tb2Fe3C24(NO4)6 framework, Tb(1) is bonded in a 9-coordinate geometry to three equivalent N(1) and six equivalent O(1) atoms. All Tb(1)-N(1) bond lengths are 2.49 Å. All Tb(1)-O(1) bond lengths are 2.43 Å. Fe(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. All Fe(1)-O(2) bond lengths are 2.09 Å. There are two inequivalent C sites. In the first C site, C(2) is bonded in a distorted single-bond geometry to one N(1) atom. The C(2)-N(1) bond length is 1.33 Å. In the second C site, C(3) is bonded in a distorted bent 120 degrees geometry to 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 1.24 Å. N(1) is bonded in a trigonal planar geometry to one Tb(1) and two equivalent C(2) atoms. There are two 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(3) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one C(3) atom. Linkers: 12 [O]C(=O)c1cccc(C([O])=O)n1. Metal clusters: 4 [Tb] ,6 [Fe]. The MOF has largest included sphere 7.13 A, density 1.57 g/cm3, surface area 3208.00 m2/g, accessible volume 0.26 cm3/g

HOLQIK_clean

Zn4C45N3H24O16 is alpha Po structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight Zn4C45N3H24O16 clusters. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form corner-sharing ZnO4 tetrahedra. The Zn(1)-O(2) bond length is 1.98 Å. The Zn(1)-O(3) bond length is 1.94 Å. The Zn(1)-O(4) bond length is 1.87 Å. The Zn(1)-O(6) bond length is 1.92 Å. In the second Zn site, Zn(2) is bonded to one O(6) and three equivalent O(1) atoms to form corner-sharing ZnO4 tetrahedra. The Zn(2)-O(6) bond length is 1.96 Å. All Zn(2)-O(1) bond lengths are 1.97 Å. There are fifteen inequivalent C sites. In the first C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(2), and one O(3) atom. The C(3)-C(6) bond length is 1.55 Å. The C(3)-O(2) bond length is 1.23 Å. The C(3)-O(3) bond length is 1.26 Å. In the second C site, C(6) is bonded in a trigonal planar geometry to one C(3), one C(7), and one C(8) atom. The C(6)-C(7) bond length is 1.41 Å. The C(6)-C(8) bond length is 1.34 Å. In the third C site, C(7) is bonded in a single-bond geometry to one C(6) and one H(3) atom. The C(7)-H(3) bond length is 0.93 Å. In the fourth C site, C(8) is bonded in a distorted single-bond geometry to one C(6) and one N(1) atom. The C(8)-N(1) 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(12), and one H(5) atom. The C(9)-C(10) bond length is 1.33 Å. The C(9)-C(12) bond length is 1.38 Å. The C(9)-H(5) bond length is 0.93 Å. In the sixth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(11), one C(15), and one C(9) atom. The C(10)-C(11) bond length is 1.38 Å. The C(10)-C(15) bond length is 1.37 Å. In the seventh C site, C(11) is bonded in a distorted single-bond geometry to one C(10), one C(13), and one H(6) atom. The C(11)-C(13) bond length is 1.34 Å. The C(11)-H(6) bond length is 0.94 Å. In the eighth C site, C(12) is bonded in a distorted single-bond geometry to one C(14), one C(9), and one H(7) atom. The C(12)-C(14) bond length is 1.35 Å. The C(12)-H(7) bond length is 0.93 Å. In the ninth C site, C(13) is bonded in a distorted single-bond geometry to one C(11), one C(14), and one H(8) atom. The C(13)-C(14) bond length is 1.39 Å. The C(13)-H(8) bond length is 0.92 Å. In the tenth C site, C(14) is bonded in a bent 150 degrees geometry to one C(12) and one C(13) atom. In the eleventh C site, C(15) is bonded in a distorted trigonal planar geometry to one C(10), one N(1), and one O(5) atom. The C(15)-N(1) bond length is 1.35 Å. The C(15)-O(5) bond length is 1.35 Å. In the twelfth C site, C(1) is bonded in a distorted single-bond geometry to one C(4) and one H(1) atom. The C(1)-C(4) bond length is 1.47 Å. The C(1)-H(1) bond length is 0.93 Å. In the thirteenth 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 1.43 Å. The C(2)-H(2) bond length is 0.93 Å. In the fourteenth C site, C(4) is bonded in a trigonal planar geometry to one C(1), one C(2), and one C(5) atom. The C(4)-C(5) bond length is 1.52 Å. In the fifteenth C site, C(5) is bonded in a 2-coordinate geometry to one C(4), one O(1), and one O(4) atom. The C(5)-O(1) bond length is 1.38 Å. The C(5)-O(4) bond length is 1.38 Å. N(1) is bonded in a distorted single-bond geometry to one C(15), one C(8), and one H(4) atom. The N(1)-H(4) bond length is 0.86 Å. There are eight 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(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one N(1) 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(11) 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. There are six inequivalent O sites. In the first O site, O(5) is bonded in a single-bond geometry to one C(15) atom. In the second O site, O(6) is bonded in a tetrahedral geometry to one Zn(2) and three equivalent Zn(1) atoms. In the third O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(5) atom. In the fourth O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(3) atom. In the fifth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(5) atom. In the sixth O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(3) atom. Linkers: 24 [O]C(=O)c1ccc(C([O])=O)c(NC(=O)c2cc[c]cc2)c1. 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 12.11 A, density 0.91 g/cm3, surface area 4229.87 m2/g, accessible volume 0.66 cm3/g

HUNBEX_clean

KZn2C6O13 crystallizes in the triclinic P-1 space group. K(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(6), and two equivalent O(13) atoms. The K(1)-O(2) bond length is 2.80 Å. The K(1)-O(3) bond length is 2.77 Å. The K(1)-O(4) bond length is 3.30 Å. The K(1)-O(6) bond length is 2.98 Å. There is one shorter (2.79 Å) and one longer (2.98 Å) K(1)-O(13) bond length. There are two inequivalent Zn sites. In the first Zn site, Zn(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 Zn(1)-O(1) bond length is 2.07 Å. The Zn(1)-O(2) bond length is 2.09 Å. The Zn(1)-O(3) bond length is 2.10 Å. The Zn(1)-O(4) bond length is 2.10 Å. The Zn(1)-O(5) bond length is 2.11 Å. The Zn(1)-O(6) bond length is 2.13 Å. In the second Zn site, Zn(2) is bonded in an octahedral geometry to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) atom. The Zn(2)-O(10) bond length is 2.11 Å. The Zn(2)-O(11) bond length is 2.12 Å. The Zn(2)-O(12) bond length is 2.13 Å. The Zn(2)-O(7) bond length is 2.08 Å. The Zn(2)-O(8) bond length is 2.09 Å. The Zn(2)-O(9) bond length is 2.11 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(2) and one O(3) atom. The C(1)-O(2) bond length is 1.24 Å. The C(1)-O(3) 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(1) and one O(10) atom. The C(2)-O(1) bond length is 1.27 Å. The C(2)-O(10) bond length is 1.24 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(3)-O(5) bond length is 1.26 Å. The C(3)-O(6) 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(12) and one O(4) atom. The C(4)-O(12) bond length is 1.24 Å. The C(4)-O(4) bond length is 1.27 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 1.26 Å. The C(5)-O(8) bond length is 1.26 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one O(11) and one O(9) atom. The C(6)-O(11) bond length is 1.25 Å. The C(6)-O(9) bond length is 1.26 Å. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one K(1), one Zn(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one K(1), one Zn(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one K(1), one Zn(1), and one C(4) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one K(1), one Zn(1), and one C(3) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(5) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(5) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(6) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(2) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(6) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(4) atom. In the thirteenth O site, O(13) is bonded in an L-shaped geometry to two equivalent K(1) atoms. Linkers: 3 [O]C(=O)C([O])=O. Metal clusters: 2 [K] ,4 [Zn]. The MOF has largest included sphere 5.69 A, density 1.35 g/cm3, surface area 3197.65 m2/g, accessible volume 0.46 cm3/g

JOFKIA01_clean

CuC3H2(N2O)2 crystallizes in the trigonal R-3 space group. Cu(1) is bonded in a rectangular see-saw-like geometry to one N(1), one N(3), one N(4), and one O(1) atom. The Cu(1)-N(1) bond length is 1.97 Å. The Cu(1)-N(3) bond length is 1.99 Å. The Cu(1)-N(4) bond length is 2.02 Å. The Cu(1)-O(1) bond length is 1.99 Å. There are three 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 N(4) atom. The C(1)-N(1) bond length is 1.34 Å. The C(1)-N(2) bond length is 1.36 Å. The C(1)-N(4) bond length is 1.34 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one N(3) and one N(4) atom. The C(2)-N(3) bond length is 1.30 Å. The C(2)-N(4) bond length is 1.35 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(3)-O(1) bond length is 1.28 Å. The C(3)-O(2) bond length is 1.23 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(1), and one N(3) atom. The N(1)-N(3) bond length is 1.37 Å. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(1) and two equivalent H(1,2) atoms. Both N(2)-H(1,2) bond lengths are 0.86 Å. In the third N site, N(3) is bonded in a 3-coordinate geometry to one Cu(1), one C(2), and one N(1) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(1), and one C(2) atom. H(1,2) is bonded in a single-bond geometry to one N(2) atom. There are two 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 single-bond geometry to one C(3) atom. Linkers: 2 NC1=[N]=C(N=N1)C(=O)[O] ,5 NC1=NC(C([O])=O)=N[N]1 ,10 NC1=NN=C(C([O])=O)[N]1 ,1 NC1=N[N]C(C([O])=O)=N1. Metal clusters: 18 [Cu]. The MOF has largest included sphere 6.88 A, density 1.59 g/cm3, surface area 3125.56 m2/g, accessible volume 0.32 cm3/g

WUNVAD_clean

CdH32(C11N3)4(CH)4 is Indium-derived structured and crystallizes in the tetragonal P4_32_12 space group. The structure is zero-dimensional and consists of sixteen 02329_fluka molecules and four CdH32(C11N3)4 clusters. In each CdH32(C11N3)4 cluster, Cd(1) is bonded in a distorted octahedral geometry to two equivalent N(1), two equivalent N(5), and two equivalent N(6) atoms. Both Cd(1)-N(1) bond lengths are 2.33 Å. Both Cd(1)-N(5) bond lengths are 2.36 Å. Both Cd(1)-N(6) bond lengths are 2.43 Å. There are twenty-two 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(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 1.40 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(3), one C(4), and one C(6) atom. The C(5)-C(6) bond length is 1.47 Å. In the fourth C site, C(6) is bonded in a trigonal planar geometry to one C(11), one C(5), and one C(7) atom. The C(6)-C(11) bond length is 1.39 Å. The C(6)-C(7) bond length is 1.39 Å. In the fifth C site, C(7) is bonded in a distorted single-bond geometry to one C(6) and one H(5) atom. The C(7)-H(5) bond length is 0.95 Å. In the sixth C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(1) atom. The C(1)-N(6) bond length is 1.34 Å. The C(1)-H(1) bond length is 0.95 Å. In the seventh C site, C(9) is bonded in a distorted single-bond geometry to one C(10) and one H(7) atom. The C(9)-C(10) bond length is 1.38 Å. The C(9)-H(7) bond length is 0.95 Å. In the eighth 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 1.47 Å. In the ninth C site, C(11) is bonded in a distorted single-bond geometry to one C(10), one C(6), and one H(8) atom. The C(11)-H(8) bond length is 0.95 Å. In the tenth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(10), one N(1), and one N(3) atom. The C(12)-N(1) bond length is 1.30 Å. The C(12)-N(3) bond length is 1.36 Å. In the eleventh C site, C(13) is bonded in a distorted trigonal planar geometry to one C(14), one N(2), and one N(3) atom. The C(13)-C(14) bond length is 1.45 Å. The C(13)-N(2) bond length is 1.30 Å. The C(13)-N(3) bond length is 1.37 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(19) atom. The C(14)-C(15) bond length is 1.40 Å. The C(14)-C(19) bond length is 1.39 Å. In the thirteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(14) and one H(9) atom. The C(15)-H(9) bond length is 0.95 Å. In the fourteenth C site, C(17) is bonded in a distorted single-bond geometry to one C(18) and one H(11) atom. The C(17)-C(18) bond length is 1.40 Å. The C(17)-H(11) bond length is 0.95 Å. In the fifteenth C site, C(18) is bonded in a trigonal planar geometry to one C(17), one C(19), and one C(20) atom. The C(18)-C(19) bond length is 1.39 Å. The C(18)-C(20) bond length is 1.48 Å. In the sixteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(14), one C(18), and one H(12) atom. The C(19)-H(12) bond length is 0.95 Å. In the seventeenth C site, C(20) is bonded in a trigonal planar geometry to one C(18), one C(21), and one C(22) atom. The C(20)-C(21) bond length is 1.39 Å. The C(20)-C(22) bond length is 1.37 Å. In the eighteenth C site, C(21) is bonded in a distorted single-bond geometry to one C(20) and one H(13) atom. The C(21)-H(13) bond length is 0.95 Å. In the nineteenth C site, C(22) is bonded in a distorted single-bond geometry to one C(20) and one H(14) atom. The C(22)-H(14) bond length is 0.95 Å. In the twentieth C site, C(23) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(15) atom. The C(23)-N(5) bond length is 1.32 Å. The C(23)-H(15) bond length is 0.95 Å. In the twenty-first C site, C(24) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(16) atom. The C(24)-N(5) bond length is 1.35 Å. The C(24)-H(16) bond length is 0.95 Å. In the twenty-second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(2) atom. The C(2)-N(6) bond length is 1.33 Å. The C(2)-H(2) bond length is 0.95 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Cd(1), one C(12), and one N(2) atom. The N(1)-N(2) bond length is 1.37 Å. In the second N site, N(2) is bonded in a distorted water-like geometry to one C(13) and one N(1) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one C(12), one C(13), and one N(4) atom. The N(3)-N(4) bond length is 1.40 Å. In the fourth N site, N(4) is bonded in a water-like geometry to one N(3), one H(17), and one H(18) atom. The N(4)-H(17) bond length is 0.91 Å. The N(4)-H(18) bond length is 0.91 Å. In the fifth N site, N(5) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(23), and one C(24) atom. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(1), and one C(2) 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) 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(7) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(9) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(11) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(15) 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(19) atom. In the eleventh H site, H(13) is bonded in a single-bond geometry to one C(21) atom. In the twelfth H site, H(14) is bonded in a single-bond geometry to one C(22) atom. In the thirteenth H site, H(15) is bonded in a single-bond geometry to one C(23) atom. In the fourteenth H site, H(16) is bonded in a single-bond geometry to one C(24) atom. In the fifteenth H site, H(17) is bonded in a single-bond geometry to one N(4) atom. In the sixteenth H site, H(18) is bonded in a single-bond geometry to one N(4) atom. Linkers: 8 Nn1c(-c2cccc(-c3ccncc3)c2)nnc1-c1cccc(-c2ccncc2)c1. Metal clusters: 4 [Cd]. The MOF has largest included sphere 5.08 A, density 1.09 g/cm3, surface area 4815.69 m2/g, accessible volume 0.37 cm3/g

XOFGAC_clean

Eu3C43H19(NO10)2CH crystallizes in the cubic Im-3 space group. The structure consists of twenty-four 02329_fluka molecules inside a Eu3C43H19(NO10)2 framework. In the Eu3C43H19(NO10)2 framework, there are two inequivalent Eu sites. In the first Eu site, Eu(1) is bonded in a distorted pentagonal bipyramidal geometry to one O(1), one O(11), one O(2), one O(3), one O(4), one O(6), and one O(9) atom. The Eu(1)-O(1) bond length is 2.41 Å. The Eu(1)-O(11) bond length is 2.40 Å. The Eu(1)-O(2) bond length is 2.38 Å. The Eu(1)-O(3) bond length is 2.35 Å. The Eu(1)-O(4) bond length is 2.44 Å. The Eu(1)-O(6) bond length is 2.38 Å. The Eu(1)-O(9) bond length is 2.38 Å. In the second Eu site, Eu(2) is bonded in a 8-coordinate geometry to one O(5), one O(8), two equivalent O(10), two equivalent O(11), and two equivalent O(7) atoms. The Eu(2)-O(5) bond length is 2.60 Å. The Eu(2)-O(8) bond length is 2.62 Å. Both Eu(2)-O(10) bond lengths are 2.33 Å. Both Eu(2)-O(11) bond lengths are 2.53 Å. Both Eu(2)-O(7) bond lengths are 2.41 Å. There are twenty-three inequivalent C sites. In the first C site, C(23) is bonded in a trigonal planar geometry to one H(6) and two equivalent O(11) atoms. The C(23)-H(6) bond length is 0.93 Å. Both C(23)-O(11) bond lengths are 1.30 Å. In the second C site, C(24) is bonded in a distorted trigonal planar geometry to one C(10), one C(14), and one N(2) atom. The C(24)-C(10) bond length is 1.39 Å. The C(24)-C(14) bond length is 1.55 Å. The C(24)-N(2) bond length is 1.34 Å. In the third C site, C(1) is bonded in a distorted single-bond geometry to one C(18), one C(3), and one H(9) atom. The C(1)-C(18) bond length is 1.39 Å. The C(1)-C(3) bond length is 1.39 Å. The C(1)-H(9) bond length is 0.93 Å. In the fourth C site, C(2) is bonded in a bent 120 degrees geometry to one C(12), one O(3), and one O(9) atom. The C(2)-C(12) bond length is 1.50 Å. The C(2)-O(3) bond length is 1.24 Å. The C(2)-O(9) bond length is 1.31 Å. In the fifth C site, C(3) is bonded in a trigonal planar geometry to one C(1), one C(15), and one C(5) atom. The C(3)-C(15) bond length is 1.39 Å. The C(3)-C(5) bond length is 1.49 Å. In the sixth C site, C(4) is bonded in a trigonal planar geometry to one C(15), one C(7), and one C(8) atom. The C(4)-C(15) bond length is 1.39 Å. The C(4)-C(7) bond length is 1.51 Å. The C(4)-C(8) bond length is 1.39 Å. In the seventh C site, C(5) is bonded in a bent 120 degrees geometry to one C(3), one O(1), and one O(4) atom. The C(5)-O(1) bond length is 1.23 Å. The C(5)-O(4) bond length is 1.22 Å. In the eighth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(17), one O(10), and one O(6) atom. The C(6)-C(17) bond length is 1.50 Å. The C(6)-O(10) bond length is 1.23 Å. The C(6)-O(6) bond length is 1.23 Å. In the ninth C site, C(7) is bonded in a distorted trigonal planar geometry to one C(20), one C(4), and one N(1) atom. The C(7)-C(20) bond length is 1.40 Å. The C(7)-N(1) bond length is 1.34 Å. In the tenth C site, C(8) is bonded in a single-bond geometry to one C(18), one C(4), and one H(11) atom. The C(8)-C(18) bond length is 1.39 Å. The C(8)-H(11) bond length is 0.93 Å. In the eleventh C site, C(9) is bonded in a distorted single-bond geometry to one C(14), one C(17), and one H(8) atom. The C(9)-C(14) bond length is 1.39 Å. The C(9)-C(17) bond length is 1.39 Å. The C(9)-H(8) bond length is 0.93 Å. In the twelfth C site, C(10) is bonded in a distorted single-bond geometry to one C(24) and one H(5) atom. The C(10)-H(5) bond length is 0.93 Å. In the thirteenth C site, C(11) is bonded in a distorted single-bond geometry to one C(12), one C(17), and one H(7) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-C(17) bond length is 1.39 Å. The C(11)-H(7) bond length is 0.93 Å. In the fourteenth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(16), and one C(2) atom. The C(12)-C(16) bond length is 1.39 Å. In the fifteenth C site, C(13) is bonded in a distorted trigonal planar geometry to two equivalent C(20) and one H(3) atom. Both C(13)-C(20) bond lengths are 1.40 Å. The C(13)-H(3) bond length is 0.93 Å. In the sixteenth C site, C(14) is bonded in a trigonal planar geometry to one C(16), one C(24), and one C(9) atom. The C(14)-C(16) bond length is 1.39 Å. In the seventeenth C site, C(15) is bonded in a distorted single-bond geometry to one C(3), one C(4), and one H(12) atom. The C(15)-H(12) bond length is 0.93 Å. In the eighteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(12), one C(14), and one H(4) atom. The C(16)-H(4) bond length is 0.93 Å. In the nineteenth C site, C(17) is bonded in a trigonal planar geometry to one C(11), one C(6), and one C(9) atom. In the twentieth C site, C(18) is bonded in a trigonal planar geometry to one C(1), one C(21), and one C(8) atom. The C(18)-C(21) bond length is 1.51 Å. In the twenty-first C site, C(19) is bonded in a 3-coordinate geometry to one H(10), one O(5), and one O(8) atom. The C(19)-H(10) bond length is 0.93 Å. The C(19)-O(5) bond length is 1.56 Å. The C(19)-O(8) bond length is 1.43 Å. In the twenty-second C site, C(20) is bonded in a distorted single-bond geometry to one C(13), one C(7), and one H(2) atom. The C(20)-H(2) bond length is 0.93 Å. In the twenty-third C site, C(21) is bonded in a bent 120 degrees geometry to one C(18), one O(2), and one O(7) atom. The C(21)-O(2) bond length is 1.21 Å. The C(21)-O(7) bond length is 1.23 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a bent 120 degrees geometry to two equivalent C(7) atoms. In the second N site, N(2) is bonded in a bent 120 degrees geometry to two equivalent C(24) atoms. There are eleven inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(20) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(13) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(16) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(23) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(11) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(9) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(1) atom. In the ninth H site, H(10) is bonded in a single-bond geometry to one C(19) atom. In the tenth H site, H(11) is bonded in a single-bond geometry to one C(8) atom. In the eleventh H site, H(12) is bonded in a single-bond geometry to one C(15) atom. There are eleven inequivalent O sites. In the first O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Eu(2) and one C(21) atom. In the second O site, O(8) is bonded in a distorted single-bond geometry to one Eu(2) and one C(19) atom. In the third O site, O(9) is bonded in a distorted L-shaped geometry to one Eu(1) and one C(2) atom. In the fourth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Eu(2) and one C(6) atom. In the fifth O site, O(11) is bonded in a 3-coordinate geometry to one Eu(1), one Eu(2), and one C(23) atom. In the sixth O site, O(1) is bonded in a distorted L-shaped geometry to one Eu(1) and one C(5) atom. In the seventh O site, O(2) is bonded in a bent 150 degrees geometry to one Eu(1) and one C(21) atom. In the eighth O site, O(3) is bonded in an L-shaped geometry to one Eu(1) and one C(2) atom. In the ninth O site, O(4) is bonded in a distorted L-shaped geometry to one Eu(1) and one C(5) atom. In the tenth O site, O(5) is bonded in a 2-coordinate geometry to one Eu(2) and one C(19) atom. In the eleventh O site, O(6) is bonded in a bent 120 degrees geometry to one Eu(1) and one C(6) atom. Linkers: 24 [O]C(=O)c1cc(C([O])=O)cc(-c2cccc(-c3cc(C([O])=O)cc(C([O])=O)c3)n2)c1. Metal clusters: 10 O=[C]O[Eu]123(O[C]O[Eu]4(O[C]O1)O[C]O[Eu]1(O[C]=O)(O[C]O4)(O[C]O1)O[CH]O2)O[C]O3.[O]C=O ,2 O=[C]O[Eu]123(O[C]O[Eu]4(OC=O)(O[C]O1)O[C]O[Eu]1(O[C]=O)(O[C]O4)(O[C]O1)O[CH]O2)O[C]O3. The MOF has largest included sphere 20.28 A, density 0.98 g/cm3, surface area 3283.93 m2/g, accessible volume 0.68 cm3/g

YUYGOQ_clean

Cd5C80H44(NO6)4(CH)4 is Indium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight 02329_fluka molecules and two Cd5C80H44(NO6)4 clusters. In each Cd5C80H44(NO6)4 cluster, there are three inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 5-coordinate geometry to one O(10), one O(11), one O(12), one O(2), and one O(8) atom. The Cd(1)-O(10) bond length is 2.17 Å. The Cd(1)-O(11) bond length is 2.59 Å. The Cd(1)-O(12) bond length is 2.28 Å. The Cd(1)-O(2) bond length is 2.24 Å. The Cd(1)-O(8) bond length is 2.23 Å. In the second Cd site, Cd(2) is bonded in a 6-coordinate geometry to one O(11), one O(3), one O(4), one O(5), one O(6), and one O(8) atom. The Cd(2)-O(11) bond length is 2.31 Å. The Cd(2)-O(3) bond length is 2.57 Å. The Cd(2)-O(4) bond length is 2.28 Å. The Cd(2)-O(5) bond length is 2.42 Å. The Cd(2)-O(6) bond length is 2.35 Å. The Cd(2)-O(8) bond length is 2.38 Å. In the third Cd site, Cd(3) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(7), and two equivalent O(9) atoms. Both Cd(3)-O(1) bond lengths are 2.20 Å. Both Cd(3)-O(7) bond lengths are 2.27 Å. Both Cd(3)-O(9) bond lengths are 2.28 Å. There are forty 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 1.35 Å. The C(1)-N(1) bond length is 1.42 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(4) and one H(2) atom. The C(3)-C(4) bond length is 1.34 Å. The C(3)-H(2) 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(7) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-C(7) bond length is 1.49 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one H(3) atom. The C(5)-H(3) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(1) and one H(4) atom. The C(6)-H(4) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(1), and one O(2) atom. The C(7)-O(1) bond length is 1.28 Å. The C(7)-O(2) bond length is 1.24 Å. In the eighth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(13), one C(9), and one N(1) atom. The C(8)-C(13) bond length is 1.37 Å. The C(8)-C(9) bond length is 1.38 Å. The C(8)-N(1) bond length is 1.44 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 H(5) atom. The C(9)-C(10) bond length is 1.35 Å. The C(9)-H(5) bond length is 0.93 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(6) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-H(6) 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(14) atom. The C(11)-C(12) bond length is 1.33 Å. The C(11)-C(14) bond length is 1.51 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(11) and one H(7) atom. The C(12)-H(7) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(8) and one H(8) atom. The C(13)-H(8) 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(11), one O(3), and one O(4) atom. The C(14)-O(3) bond length is 1.23 Å. The C(14)-O(4) bond length is 1.28 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(16), one O(5), and one O(6) atom. The C(15)-C(16) bond length is 1.51 Å. The C(15)-O(5) bond length is 1.25 Å. The C(15)-O(6) bond length is 1.24 Å. In the sixteenth C site, C(16) is bonded in a trigonal planar geometry to one C(15), one C(17), and one C(21) atom. The C(16)-C(17) bond length is 1.38 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) and one H(9) atom. The C(17)-H(9) bond length is 0.93 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(19) and one H(10) atom. The C(18)-C(19) bond length is 1.37 Å. The C(18)-H(10) bond length is 0.93 Å. In the nineteenth C site, C(19) is bonded in a distorted trigonal planar geometry to one C(18), one C(20), and one N(1) atom. The C(19)-C(20) bond length is 1.37 Å. The C(19)-N(1) bond length is 1.43 Å. In the twentieth C site, C(20) is bonded in a distorted single-bond geometry to one C(19) and one H(11) atom. The C(20)-H(11) bond length is 0.93 Å. In the twenty-first C site, C(21) is bonded in a distorted single-bond geometry to one C(16) and one H(12) atom. The C(21)-H(12) bond length is 0.93 Å. In the twenty-second C site, C(22) is bonded in a distorted trigonal planar geometry to one C(23), one C(27), and one N(2) atom. The C(22)-C(23) bond length is 1.38 Å. The C(22)-C(27) bond length is 1.36 Å. The C(22)-N(2) bond length is 1.44 Å. In the twenty-third C site, C(23) is bonded in a distorted single-bond geometry to one C(22) and one H(13) atom. The C(23)-H(13) bond length is 0.93 Å. In the twenty-fourth C site, C(24) is bonded in a distorted single-bond geometry to one C(25) and one H(14) atom. The C(24)-C(25) bond length is 1.38 Å. The C(24)-H(14) bond length is 0.93 Å. In the twenty-fifth C site, C(25) is bonded in a trigonal planar geometry to one C(24), one C(26), and one C(28) atom. The C(25)-C(26) bond length is 1.37 Å. The C(25)-C(28) bond length is 1.48 Å. In the twenty-sixth C site, C(26) is bonded in a distorted single-bond geometry to one C(25) and one H(15) atom. The C(26)-H(15) bond length is 0.93 Å. In the twenty-seventh C site, C(27) is bonded in a distorted single-bond geometry to one C(22) and one H(16) atom. The C(27)-H(16) bond length is 0.93 Å. In the twenty-eighth C site, C(28) is bonded in a distorted bent 120 degrees geometry to one C(25), one O(7), and one O(8) atom. The C(28)-O(7) bond length is 1.22 Å. The C(28)-O(8) bond length is 1.28 Å. In the twenty-ninth C site, C(29) is bonded in a distorted single-bond geometry to one N(2) atom. The C(29)-N(2) bond length is 1.39 Å. In the thirtieth 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 1.36 Å. The C(31)-H(18) bond length is 0.93 Å. In the thirty-first C site, C(32) is bonded in a trigonal planar geometry to one C(31), one C(33), and one C(35) atom. The C(32)-C(33) bond length is 1.37 Å. The C(32)-C(35) bond length is 1.51 Å. In the thirty-second C site, C(33) is bonded in a distorted single-bond geometry to one C(32) and one H(19) atom. The C(33)-H(19) bond length is 0.93 Å. In the thirty-third C site, C(35) is bonded in a distorted bent 120 degrees geometry to one C(32), one O(10), and one O(9) atom. The C(35)-O(10) bond length is 1.29 Å. The C(35)-O(9) bond length is 1.22 Å. In the thirty-fourth C site, C(36) is bonded in a distorted trigonal planar geometry to one C(37), one C(41), and one N(2) atom. The C(36)-C(37) bond length is 1.40 Å. The C(36)-C(41) bond length is 1.36 Å. The C(36)-N(2) bond length is 1.40 Å. In the thirty-fifth C site, C(37) is bonded in a distorted single-bond geometry to one C(36), one C(38), and one H(21) atom. The C(37)-C(38) bond length is 1.40 Å. The C(37)-H(21) bond length is 0.93 Å. In the thirty-sixth C site, C(38) is bonded in a distorted trigonal planar geometry to one C(37), one C(39), and one H(22) atom. The C(38)-C(39) bond length is 1.36 Å. The C(38)-H(22) bond length is 0.93 Å. In the thirty-seventh C site, C(39) is bonded in a trigonal planar geometry to one C(38), one C(40), and one C(42) atom. The C(39)-C(40) bond length is 1.38 Å. The C(39)-C(42) bond length is 1.49 Å. In the thirty-eighth C site, C(40) is bonded in a distorted trigonal planar geometry to one C(39), one C(41), and one H(23) atom. The C(40)-C(41) bond length is 1.38 Å. The C(40)-H(23) bond length is 0.93 Å. In the thirty-ninth C site, C(41) is bonded in a distorted single-bond geometry to one C(36), one C(40), and one H(24) atom. The C(41)-H(24) bond length is 0.93 Å. In the fortieth C site, C(42) is bonded in a bent 120 degrees geometry to one C(39), one O(11), and one O(12) atom. The C(42)-O(11) bond length is 1.24 Å. The C(42)-O(12) bond length is 1.23 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one C(1), one C(19), and one C(8) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(22), one C(29), and one C(36) atom. There are twenty-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. 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(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(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(17) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(18) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(20) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(21) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(23) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(24) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(26) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(27) atom. In the seventeenth H site, H(18) is bonded in a single-bond geometry to one C(31) atom. In the eighteenth H site, H(19) is bonded in a single-bond geometry to one C(33) atom. In the nineteenth H site, H(21) is bonded in a single-bond geometry to one C(37) atom. In the twentieth H site, H(22) is bonded in a single-bond geometry to one C(38) atom. In the twenty-first H site, H(23) is bonded in a single-bond geometry to one C(40) atom. In the twenty-second H site, H(24) is bonded in a single-bond geometry to one C(41) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Cd(3) and one C(7) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cd(1) and one C(7) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Cd(2) and one C(14) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Cd(2) and one C(14) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Cd(2) and one C(15) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Cd(2) and one C(15) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Cd(3) and one C(28) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Cd(1), one Cd(2), and one C(28) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Cd(3) and one C(35) atom. In the tenth O site, O(10) is bonded in a water-like geometry to one Cd(1) and one C(35) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Cd(1), one Cd(2), and one C(42) atom. In the twelfth O site, O(12) is bonded in a water-like geometry to one Cd(1) and one C(42) atom. Linkers: 8 [O]C(=O)c1ccc(N(c2ccc(C([O])=O)cc2)c2ccc(C([O])=O)cc2)cc1. Metal clusters: 2 O=[C]O[Cd]1(O[C]O[Cd]23O[C]O[Cd]45(O[C]O2)(O[C]O3)O[C]O[Cd](O[C]O[Cd]2(O[C]=O)O[C]O2)(O[C]O4)O[C]O5)O[C]O1. The MOF has largest included sphere 5.37 A, density 1.35 g/cm3, surface area 3797.33 m2/g, accessible volume 0.34 cm3/g

HUSJUC_clean

LaH9(C7O2)3 crystallizes in the monoclinic Cc space group. La(1) is bonded in a 9-coordinate geometry to one O(2), one O(4), one O(5), two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms. The La(1)-O(2) bond length is 2.59 Å. The La(1)-O(4) bond length is 2.51 Å. The La(1)-O(5) bond length is 2.67 Å. There is one shorter (2.61 Å) and one longer (2.65 Å) La(1)-O(1) bond length. There is one shorter (2.51 Å) and one longer (2.76 Å) La(1)-O(3) bond length. There is one shorter (2.61 Å) and one longer (2.63 Å) La(1)-O(6) bond length. 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(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 1.24 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(21), and one C(3) atom. The C(2)-C(21) bond length is 1.39 Å. The C(2)-C(3) bond length is 1.38 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 1.41 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(19), one C(3), and one C(5) atom. The C(4)-C(19) bond length is 1.46 Å. The C(4)-C(5) bond length is 1.45 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(11), one C(4), and one C(6) atom. The C(5)-C(11) bond length is 1.42 Å. The C(5)-C(6) bond length is 1.39 Å. In the sixth C site, C(6) is bonded in a distorted 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(8) and one H(3) atom. The C(7)-C(8) bond length is 1.42 Å. The C(7)-H(3) bond length is 0.93 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 1.36 Å. The C(8)-C(9) bond length is 1.49 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(3), and one O(4) atom. The C(9)-O(3) bond length is 1.26 Å. The C(9)-O(4) bond length is 1.27 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(11), one C(8), and one H(4) atom. The C(10)-C(11) bond length is 1.41 Å. The C(10)-H(4) 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(5) atom. The C(11)-C(12) bond length is 1.47 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(18) atom. The C(12)-C(13) bond length is 1.40 Å. The C(12)-C(18) bond length is 1.41 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(12) 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 single-bond geometry to one C(15) and one H(6) atom. The C(14)-C(15) bond length is 1.40 Å. The C(14)-H(6) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(14), one C(16), and one C(17) atom. The C(15)-C(16) bond length is 1.49 Å. The C(15)-C(17) bond length is 1.37 Å. In the sixteenth C site, C(16) is bonded in a bent 120 degrees geometry to one C(15), one O(5), and one O(6) atom. The C(16)-O(5) bond length is 1.26 Å. The C(16)-O(6) bond length is 1.29 Å. In the seventeenth C site, C(17) is bonded in a distorted single-bond geometry to one C(15), one C(18), and one H(7) atom. The C(17)-C(18) bond length is 1.42 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(12), one C(17), and one C(19) atom. The C(18)-C(19) bond length is 1.47 Å. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one C(18), one C(20), and one C(4) atom. The C(19)-C(20) bond length is 1.39 Å. In the twentieth C site, C(20) is bonded in a distorted single-bond geometry to one C(19) and one H(8) atom. The C(20)-H(8) bond length is 0.93 Å. In the twenty-first C site, C(21) is bonded in a distorted single-bond geometry to one C(2) and one H(9) atom. The C(21)-H(9) bond length is 0.93 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(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(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(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(20) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(21) atom. There are six inequivalent O sites. In the first O site, O(5) is bonded in a single-bond geometry to one La(1) and one C(16) atom. In the second O site, O(6) is bonded in a distorted single-bond geometry to two equivalent La(1) and one C(16) atom. In the third O site, O(1) is bonded in a distorted single-bond geometry to two equivalent La(1) and one C(1) atom. In the fourth O site, O(2) is bonded in a distorted single-bond geometry to one La(1) and one C(1) atom. In the fifth O site, O(3) is bonded in a distorted single-bond geometry to two equivalent La(1) and one C(9) atom. In the sixth O site, O(4) is bonded in a distorted water-like geometry to one La(1) and one C(9) atom. Linkers: 4 [O]C(=O)c1ccc2c(c1)c1ccc(C([O])=O)cc1c1ccc(C([O])=O)cc21. Metal clusters: 4 [La]. The MOF has largest included sphere 5.69 A, density 1.60 g/cm3, surface area 2818.06 m2/g, accessible volume 0.27 cm3/g

ZISFEO_clean

MnC9H6O4 crystallizes in the orthorhombic Pna2_1 space group. Mn(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), and two equivalent O(3) atoms. The Mn(1)-O(1) bond length is 2.10 Å. The Mn(1)-O(2) bond length is 2.13 Å. The Mn(1)-O(4) bond length is 2.18 Å. There is one shorter (2.13 Å) and one longer (2.70 Å) Mn(1)-O(3) bond length. There are nine 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(9) atom. The C(5)-C(4) bond length is 1.39 Å. The C(5)-C(6) bond length is 1.39 Å. The C(5)-C(9) bond length is 1.51 Å. In the second C site, C(6) is bonded in a single-bond geometry to one C(5), one C(7), and one H(2) atom. The C(6)-C(7) bond length is 1.39 Å. The C(6)-H(2) bond length is 0.93 Å. In the third 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(2) bond length is 1.50 Å. The C(7)-C(8) bond length is 1.40 Å. In the fourth C site, C(8) is bonded in a distorted single-bond geometry to one C(3), one C(7), and one H(3) atom. The C(8)-C(3) bond length is 1.39 Å. The C(8)-H(3) bond length is 0.93 Å. In the fifth C site, C(9) is bonded in a trigonal non-coplanar geometry to one C(5) and three equivalent H(4,5,6) atoms. All C(9)-H(4,5,6) bond lengths are 0.96 Å. In the sixth 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 1.51 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 seventh C site, C(2) is bonded in a bent 120 degrees geometry to one C(7), one O(3), and one O(4) atom. The C(2)-O(3) bond length is 1.27 Å. The C(2)-O(4) bond length is 1.25 Å. In the eighth 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 1.40 Å. In the ninth C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one H(1) atom. The C(4)-H(1) bond length is 0.93 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) is bonded in a single-bond geometry to one C(8) atom. In the fourth H site, H(4,5,6) is bonded in a single-bond geometry to one C(9) atom. There are four 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 150 degrees geometry to one Mn(1) and one C(1) atom. In the third O site, O(4) is bonded in a water-like geometry to one Mn(1) and one C(2) atom. In the fourth O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Mn(1) and one C(2) atom. Linkers: 4 Cc1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 4 [Mn]. The MOF has largest included sphere 4.88 A, density 1.20 g/cm3, surface area 4134.22 m2/g, accessible volume 0.30 cm3/g

LEJKIW_clean

In9P17H11O60 crystallizes in the hexagonal P6_3/m space group. There are three inequivalent In sites. In the first In site, In(1) is bonded to one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form InO5 square pyramids that share a cornercorner with one P(1)HO3 tetrahedra, a cornercorner with one P(3)HO3 tetrahedra, and corners with three equivalent P(2)O4 tetrahedra. The In(1)-O(2) bond length is 2.12 Å. The In(1)-O(3) bond length is 2.11 Å. The In(1)-O(4) bond length is 2.11 Å. The In(1)-O(6) bond length is 2.10 Å. The In(1)-O(7) bond length is 2.10 Å. In the second In site, In(2) is bonded to six equivalent O(1) atoms to form InO6 octahedra that share corners with six equivalent P(1)HO3 tetrahedra. All In(2)-O(1) bond lengths are 2.15 Å. In the third In site, In(3) is bonded to three equivalent O(5) and three equivalent O(8) atoms to form InO6 octahedra that share corners with three equivalent P(1)HO3 tetrahedra and corners with three equivalent P(4)O4 tetrahedra. All In(3)-O(5) bond lengths are 2.11 Å. All In(3)-O(8) bond lengths are 2.12 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one H(1), one O(1), one O(3), and one O(5) atom to form distorted PHO3 tetrahedra that share a cornercorner with one In(2)O6 octahedra, a cornercorner with one In(3)O6 octahedra, and a cornercorner with one In(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 44-45°. 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(3) bond length is 1.51 Å. The P(1)-O(5) bond length is 1.51 Å. In the second P site, P(2) is bonded to one O(2), one O(4), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with three equivalent In(1)O5 square pyramids. The P(2)-O(2) bond length is 1.51 Å. The P(2)-O(4) bond length is 1.52 Å. The P(2)-O(7) bond length is 1.51 Å. The P(2)-O(9) bond length is 1.49 Å. In the third P site, P(3) is bonded to one H(2) and three equivalent O(6) atoms to form distorted PHO3 tetrahedra that share corners with three equivalent In(1)O5 square pyramids. The P(3)-H(2) bond length is 1.32 Å. All P(3)-O(6) bond lengths are 1.50 Å. In the fourth P site, P(4) is bonded to one O(10), one O(11), and two equivalent O(8) atoms to form PO4 tetrahedra that share corners with two equivalent In(3)O6 octahedra. The corner-sharing octahedral tilt angles are 43°. The P(4)-O(10) bond length is 1.55 Å. The P(4)-O(11) bond length is 1.47 Å. Both P(4)-O(8) bond lengths are 1.50 Å. There are three 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(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one O(10) atom. The H(3)-O(10) bond length is 0.82 Å. There are eleven inequivalent O sites. In the first O site, O(10) is bonded in a bent 150 degrees geometry to one P(4) and one H(3) atom. In the second O site, O(11) is bonded in a single-bond geometry to one P(4) atom. In the third O site, O(1) is bonded in a distorted bent 150 degrees geometry to one In(2) and one P(1) atom. In the fourth O site, O(2) is bonded in a distorted bent 120 degrees geometry to one In(1) and one P(2) atom. In the fifth O site, O(3) is bonded in a distorted bent 150 degrees geometry to one In(1) and one P(1) atom. In the sixth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one In(1) and one P(2) atom. In the seventh O site, O(5) is bonded in a distorted bent 150 degrees geometry to one In(3) and one P(1) atom. In the eighth O site, O(6) is bonded in a bent 150 degrees geometry to one In(1) and one P(3) atom. In the ninth O site, O(7) is bonded in a distorted bent 120 degrees geometry to one In(1) and one P(2) atom. In the tenth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one In(3) and one P(4) atom. In the eleventh O site, O(9) is bonded in a single-bond geometry to one P(2) atom. Linkers: 12 [O]P([O])([O])=O ,16 [O][PH]([O])=O ,6 [O]P([O])(=O)O. Metal clusters: 18 [In]. The MOF has largest included sphere 6.11 A, density 1.82 g/cm3, surface area 2523.04 m2/g, accessible volume 0.32 cm3/g

YOYVAL_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 1.39 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 1.45 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 1.34 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 2.21 Å. All Fe(1)-N(1) bond lengths are 2.16 Å. Ag(1) is bonded in a linear geometry to two equivalent C(3) atoms. Both Ag(1)-C(3) bond lengths are 2.05 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 1.33 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 1.15 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 5.11 A, density 1.37 g/cm3, surface area 3544.10 m2/g, accessible volume 0.42 cm3/g

LOSXIC_clean

InC16(NO)8 crystallizes in the hexagonal P6_222 space group. In(1) is bonded in a distorted hexagonal bipyramidal geometry to four equivalent O(1) and four equivalent O(2) atoms. All In(1)-O(1) bond lengths are 2.25 Å. All In(1)-O(2) bond lengths are 2.28 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 1.46 Å. The C(1)-O(1) bond length is 1.25 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(4) atom. The C(2)-C(3) bond length is 1.41 Å. The C(2)-C(4) bond length is 1.39 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one N(2) atom. The C(3)-N(2) bond length is 1.42 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(2), one C(4), and one N(1) atom. The C(4)-C(4) bond length is 1.45 Å. The C(4)-N(1) bond length is 1.42 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a single-bond geometry to one C(4) atom. In the second N site, N(2) is bonded in a distorted single-bond geometry to one C(3) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in an 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. Linkers: 6 [N]c1c([N])c(C([O])=O)c([N])c([N])c1C([O])=O. Metal clusters: 3 O=[C]O[In](O[C]=O)O[C]=O.[O][C]=O. RCSR code: qtz. The MOF has largest included sphere 6.03 A, density 1.11 g/cm3, surface area 3298.06 m2/g, accessible volume 0.47 cm3/g

CAXSUR_SL

AlH9(C2O)4 crystallizes in the triclinic P1 space group. There are twelve inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(7), and one O(8) atom to form AlO6 octahedra that share a cornercorner with one C(13)H3O tetrahedra, a cornercorner with one C(14)H3O tetrahedra, a cornercorner with one C(15)H3O tetrahedra, a cornercorner with one C(16)H3O tetrahedra, an edgeedge with one Al(12)O6 octahedra, and an edgeedge with one Al(2)O6 octahedra. The Al(1)-O(1) bond length is 1.89 Å. The Al(1)-O(2) bond length is 1.95 Å. The Al(1)-O(3) bond length is 1.87 Å. The Al(1)-O(5) bond length is 1.89 Å. The Al(1)-O(7) bond length is 2.02 Å. The Al(1)-O(8) bond length is 1.96 Å. In the second Al site, Al(2) is bonded to one O(2), one O(38), one O(39), one O(4), one O(40), and one O(5) atom to form AlO6 octahedra that share a cornercorner with one C(13)H3O tetrahedra, a cornercorner with one C(16)H3O tetrahedra, a cornercorner with one C(79)H3O tetrahedra, an edgeedge with one Al(1)O6 octahedra, and an edgeedge with one Al(9)O6 octahedra. The Al(2)-O(2) bond length is 1.91 Å. The Al(2)-O(38) bond length is 1.90 Å. The Al(2)-O(39) bond length is 2.05 Å. The Al(2)-O(4) bond length is 1.89 Å. The Al(2)-O(40) bond length is 2.02 Å. The Al(2)-O(5) bond length is 1.95 Å. In the third Al site, Al(3) is bonded to one O(10), one O(11), one O(13), one O(15), one O(16), and one O(9) atom to form AlO6 octahedra that share a cornercorner with one C(29)H3O tetrahedra, a cornercorner with one C(30)H3O tetrahedra, a cornercorner with one C(31)H3O tetrahedra, a cornercorner with one C(32)H3O tetrahedra, an edgeedge with one Al(4)O6 octahedra, and an edgeedge with one Al(8)O6 octahedra. The Al(3)-O(10) bond length is 1.95 Å. The Al(3)-O(11) bond length is 1.87 Å. The Al(3)-O(13) bond length is 1.89 Å. The Al(3)-O(15) bond length is 2.02 Å. The Al(3)-O(16) bond length is 1.96 Å. The Al(3)-O(9) bond length is 1.89 Å. In the fourth Al site, Al(4) is bonded to one O(10), one O(12), one O(13), one O(46), one O(47), and one O(48) atom to form AlO6 octahedra that share a cornercorner with one C(29)H3O tetrahedra, a cornercorner with one C(32)H3O tetrahedra, a cornercorner with one C(94)H3O tetrahedra, a cornercorner with one C(95)H4O tetrahedra, an edgeedge with one Al(11)O6 octahedra, and an edgeedge with one Al(3)O6 octahedra. The Al(4)-O(10) bond length is 1.91 Å. The Al(4)-O(12) bond length is 1.89 Å. The Al(4)-O(13) bond length is 1.95 Å. The Al(4)-O(46) bond length is 1.90 Å. The Al(4)-O(47) bond length is 2.05 Å. The Al(4)-O(48) bond length is 2.02 Å. In the fifth Al site, Al(5) is bonded to one O(17), one O(18), one O(19), one O(21), one O(23), and one O(24) atom to form AlO6 octahedra that share a cornercorner with one C(45)H3O tetrahedra, a cornercorner with one C(46)H3O tetrahedra, a cornercorner with one C(47)H3O tetrahedra, a cornercorner with one C(48)H3O tetrahedra, an edgeedge with one Al(10)O6 octahedra, and an edgeedge with one Al(6)O6 octahedra. The Al(5)-O(17) bond length is 1.89 Å. The Al(5)-O(18) bond length is 1.95 Å. The Al(5)-O(19) bond length is 1.87 Å. The Al(5)-O(21) bond length is 1.89 Å. The Al(5)-O(23) bond length is 2.02 Å. The Al(5)-O(24) bond length is 1.96 Å. In the sixth Al site, Al(6) is bonded to one O(18), one O(20), one O(21), one O(30), one O(31), and one O(32) atom to form AlO6 octahedra that share a cornercorner with one C(45)H3O tetrahedra, a cornercorner with one C(48)H3O tetrahedra, a cornercorner with one C(63)H3O tetrahedra, an edgeedge with one Al(5)O6 octahedra, and an edgeedge with one Al(7)O6 octahedra. The Al(6)-O(18) bond length is 1.91 Å. The Al(6)-O(20) bond length is 1.89 Å. The Al(6)-O(21) bond length is 1.95 Å. The Al(6)-O(30) bond length is 1.90 Å. The Al(6)-O(31) bond length is 2.05 Å. The Al(6)-O(32) bond length is 2.02 Å. In the seventh Al site, Al(7) is bonded to one O(25), one O(26), one O(27), one O(29), one O(31), and one O(32) atom to form AlO6 octahedra that share a cornercorner with one C(61)H3O tetrahedra, a cornercorner with one C(63)H3O tetrahedra, a cornercorner with one C(64)H3O tetrahedra, an edgeedge with one Al(6)O6 octahedra, and an edgeedge with one Al(8)O6 octahedra. The Al(7)-O(25) bond length is 1.89 Å. The Al(7)-O(26) bond length is 1.95 Å. The Al(7)-O(27) bond length is 1.87 Å. The Al(7)-O(29) bond length is 1.89 Å. The Al(7)-O(31) bond length is 2.02 Å. The Al(7)-O(32) bond length is 1.96 Å. In the eighth Al site, Al(8) is bonded to one O(14), one O(15), one O(16), one O(26), one O(28), and one O(29) atom to form AlO6 octahedra that share a cornercorner with one C(30)H3O tetrahedra, a cornercorner with one C(31)H3O tetrahedra, a cornercorner with one C(61)H3O tetrahedra, a cornercorner with one C(64)H3O tetrahedra, an edgeedge with one Al(3)O6 octahedra, and an edgeedge with one Al(7)O6 octahedra. The Al(8)-O(14) bond length is 1.90 Å. The Al(8)-O(15) bond length is 2.05 Å. The Al(8)-O(16) bond length is 2.02 Å. The Al(8)-O(26) bond length is 1.91 Å. The Al(8)-O(28) bond length is 1.89 Å. The Al(8)-O(29) bond length is 1.95 Å. In the ninth Al site, Al(9) is bonded to one O(33), one O(34), one O(35), one O(37), one O(39), and one O(40) atom to form AlO6 octahedra that share a cornercorner with one C(77)H3O tetrahedra, a cornercorner with one C(79)H3O tetrahedra, a cornercorner with one C(80)H3O tetrahedra, an edgeedge with one Al(10)O6 octahedra, and an edgeedge with one Al(2)O6 octahedra. The Al(9)-O(33) bond length is 1.89 Å. The Al(9)-O(34) bond length is 1.95 Å. The Al(9)-O(35) bond length is 1.87 Å. The Al(9)-O(37) bond length is 1.89 Å. The Al(9)-O(39) bond length is 2.02 Å. The Al(9)-O(40) bond length is 1.96 Å. In the tenth Al site, Al(10) is bonded to one O(22), one O(23), one O(24), one O(34), one O(36), and one O(37) atom to form AlO6 octahedra that share a cornercorner with one C(46)H3O tetrahedra, a cornercorner with one C(47)H3O tetrahedra, a cornercorner with one C(77)H3O tetrahedra, a cornercorner with one C(80)H3O tetrahedra, an edgeedge with one Al(5)O6 octahedra, and an edgeedge with one Al(9)O6 octahedra. The Al(10)-O(22) bond length is 1.90 Å. The Al(10)-O(23) bond length is 2.05 Å. The Al(10)-O(24) bond length is 2.02 Å. The Al(10)-O(34) bond length is 1.91 Å. The Al(10)-O(36) bond length is 1.89 Å. The Al(10)-O(37) bond length is 1.95 Å. In the eleventh Al site, Al(11) is bonded to one O(41), one O(42), one O(43), one O(45), one O(47), and one O(48) atom to form AlO6 octahedra that share a cornercorner with one C(93)H3O tetrahedra, a cornercorner with one C(94)H3O tetrahedra, a cornercorner with one C(96)H3O tetrahedra, a cornercorner with one C(95)H4O tetrahedra, an edgeedge with one Al(12)O6 octahedra, and an edgeedge with one Al(4)O6 octahedra. The Al(11)-O(41) bond length is 1.89 Å. The Al(11)-O(42) bond length is 1.95 Å. The Al(11)-O(43) bond length is 1.87 Å. The Al(11)-O(45) bond length is 1.89 Å. The Al(11)-O(47) bond length is 2.02 Å. The Al(11)-O(48) bond length is 1.96 Å. In the twelfth Al site, Al(12) is bonded to one O(42), one O(44), one O(45), one O(6), one O(7), and one O(8) atom to form AlO6 octahedra that share a cornercorner with one C(14)H3O tetrahedra, a cornercorner with one C(15)H3O tetrahedra, a cornercorner with one C(93)H3O tetrahedra, a cornercorner with one C(96)H3O tetrahedra, an edgeedge with one Al(1)O6 octahedra, and an edgeedge with one Al(11)O6 octahedra. The Al(12)-O(42) bond length is 1.91 Å. The Al(12)-O(44) bond length is 1.89 Å. The Al(12)-O(45) bond length is 1.95 Å. The Al(12)-O(6) bond length is 1.90 Å. The Al(12)-O(7) bond length is 2.05 Å. The Al(12)-O(8) bond length is 2.02 Å. There are ninety-six 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(6) atom. The C(1)-C(2) bond length is 1.47 Å. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(6) 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(6) atom. The C(2)-C(3) bond length is 1.41 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), 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 1.14 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 H(2) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-H(2) bond length is 1.14 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(53), and one C(54) atom. The C(5)-C(53) bond length is 1.32 Å. The C(5)-C(54) bond length is 1.53 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(2), one C(53), and one H(3) atom. The C(6)-C(53) bond length is 1.53 Å. The C(6)-H(3) bond length is 1.14 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(10), one C(55), and one C(59) atom. The C(7)-C(10) bond length is 1.30 Å. The C(7)-C(55) bond length is 1.52 Å. The C(7)-C(59) bond length is 1.39 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(9) atom. The C(8)-C(10) bond length is 1.43 Å. The C(8)-C(12) bond length is 1.52 Å. The C(8)-C(9) bond length is 1.34 Å. In the ninth C site, C(9) is bonded in a distorted water-like geometry to one C(8), one H(4), and one H(5) atom. The C(9)-H(4) bond length is 1.14 Å. The C(9)-H(5) bond length is 1.14 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(7), one C(8), and one H(6) atom. The C(10)-H(6) bond length is 1.14 Å. In the eleventh C site, C(11) is bonded in a distorted water-like geometry to one C(55), one H(7), and one H(8) atom. The C(11)-C(55) bond length is 1.39 Å. The C(11)-H(7) bond length is 1.14 Å. The C(11)-H(8) bond length is 1.14 Å. In the twelfth C site, C(12) is bonded in a bent 120 degrees geometry to one C(8), one O(3), and one O(4) atom. The C(12)-O(3) bond length is 1.28 Å. The C(12)-O(4) bond length is 1.22 Å. In the thirteenth C site, C(13) is bonded to one H(10), one H(87), one H(9), and one O(5) atom to form CH3O tetrahedra that share a cornercorner with one Al(1)O6 octahedra and a cornercorner with one Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 68-69°. The C(13)-H(10) bond length is 1.14 Å. The C(13)-H(87) bond length is 1.14 Å. The C(13)-H(9) bond length is 1.14 Å. The C(13)-O(5) bond length is 1.39 Å. In the fourteenth C site, C(14) is bonded to one H(11), one H(12), one H(88), and one O(8) atom to form CH3O tetrahedra that share a cornercorner with one Al(1)O6 octahedra and a cornercorner with one Al(12)O6 octahedra. The corner-sharing octahedral tilt angles range from 65-70°. The C(14)-H(11) bond length is 1.14 Å. The C(14)-H(12) bond length is 1.14 Å. The C(14)-H(88) bond length is 1.14 Å. The C(14)-O(8) bond length is 1.41 Å. In the fifteenth C site, C(15) is bonded to one H(13), one H(14), one H(89), and one O(7) atom to form CH3O tetrahedra that share a cornercorner with one Al(1)O6 octahedra and a cornercorner with one Al(12)O6 octahedra. The corner-sharing octahedral tilt angles range from 71-75°. The C(15)-H(13) bond length is 1.14 Å. The C(15)-H(14) bond length is 1.14 Å. The C(15)-H(89) bond length is 1.14 Å. The C(15)-O(7) bond length is 1.41 Å. In the sixteenth C site, C(16) is bonded to one H(15), one H(16), one H(90), and one O(2) atom to form CH3O tetrahedra that share a cornercorner with one Al(1)O6 octahedra and a cornercorner with one Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 67-69°. The C(16)-H(15) bond length is 1.14 Å. The C(16)-H(16) bond length is 1.14 Å. The C(16)-H(90) bond length is 1.14 Å. The C(16)-O(2) bond length is 1.36 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(18), one O(14), and one O(9) atom. The C(17)-C(18) bond length is 1.47 Å. The C(17)-O(14) bond length is 1.27 Å. The C(17)-O(9) bond length is 1.25 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(22) atom. The C(18)-C(19) bond length is 1.41 Å. The C(18)-C(22) bond length is 1.40 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(17) atom. The C(19)-C(20) bond length is 1.40 Å. The C(19)-H(17) bond length is 1.14 Å. In the twentieth C site, C(20) is bonded in a distorted trigonal planar geometry to one C(19), one C(21), and one H(18) atom. The C(20)-C(21) bond length is 1.39 Å. The C(20)-H(18) bond length is 1.14 Å. In the twenty-first C site, C(21) is bonded in a trigonal planar geometry to one C(20), one C(69), and one C(70) atom. The C(21)-C(69) bond length is 1.32 Å. The C(21)-C(70) bond length is 1.53 Å. In the twenty-second C site, C(22) is bonded in a distorted single-bond geometry to one C(18), one C(69), and one H(19) atom. The C(22)-C(69) bond length is 1.53 Å. The C(22)-H(19) bond length is 1.14 Å. In the twenty-third C site, C(23) is bonded in a trigonal planar geometry to one C(26), one C(71), and one C(75) atom. The C(23)-C(26) bond length is 1.30 Å. The C(23)-C(71) bond length is 1.52 Å. The C(23)-C(75) bond length is 1.39 Å. In the twenty-fourth C site, C(24) is bonded in a trigonal planar geometry to one C(25), one C(26), and one C(28) atom. The C(24)-C(25) bond length is 1.34 Å. The C(24)-C(26) bond length is 1.43 Å. The C(24)-C(28) bond length is 1.52 Å. In the twenty-fifth C site, C(25) is bonded in a distorted single-bond geometry to one C(24), one C(27), and one H(20) atom. The C(25)-C(27) bond length is 1.49 Å. The C(25)-H(20) bond length is 1.14 Å. In the twenty-sixth C site, C(26) is bonded in a distorted single-bond geometry to one C(23), one C(24), and one H(21) atom. The C(26)-H(21) bond length is 1.14 Å. In the twenty-seventh C site, C(27) is bonded in a distorted trigonal planar geometry to one C(25), one C(71), and one H(22) atom. The C(27)-C(71) bond length is 1.39 Å. The C(27)-H(22) bond length is 1.14 Å. In the twenty-eighth C site, C(28) is bonded in a bent 120 degrees geometry to one C(24), one O(11), and one O(12) atom. The C(28)-O(11) bond length is 1.28 Å. The C(28)-O(12) bond length is 1.22 Å. In the twenty-ninth C site, C(29) is bonded to one H(23), one H(24), one H(91), and one O(13) atom to form CH3O tetrahedra that share a cornercorner with one Al(3)O6 octahedra and a cornercorner with one Al(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 68-69°. The C(29)-H(23) bond length is 1.14 Å. The C(29)-H(24) bond length is 1.14 Å. The C(29)-H(91) bond length is 1.14 Å. The C(29)-O(13) bond length is 1.39 Å. In the thirtieth C site, C(30) is bonded to one H(25), one H(26), one H(92), and one O(16) atom to form CH3O tetrahedra that share a cornercorner with one Al(3)O6 octahedra and a cornercorner with one Al(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 65-70°. The C(30)-H(25) bond length is 1.14 Å. The C(30)-H(26) bond length is 1.14 Å. The C(30)-H(92) bond length is 1.14 Å. The C(30)-O(16) bond length is 1.41 Å. In the thirty-first C site, C(31) is bonded to one H(27), one H(28), one H(93), and one O(15) atom to form CH3O tetrahedra that share a cornercorner with one Al(3)O6 octahedra and a cornercorner with one Al(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 71-75°. The C(31)-H(27) bond length is 1.14 Å. The C(31)-H(28) bond length is 1.14 Å. The C(31)-H(93) bond length is 1.14 Å. The C(31)-O(15) bond length is 1.41 Å. In the thirty-second C site, C(32) is bonded to one H(29), one H(30), one H(94), and one O(10) atom to form CH3O tetrahedra that share a cornercorner with one Al(3)O6 octahedra and a cornercorner with one Al(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 67-69°. The C(32)-H(29) bond length is 1.14 Å. The C(32)-H(30) bond length is 1.14 Å. The C(32)-H(94) bond length is 1.14 Å. The C(32)-O(10) bond length is 1.36 Å. In the thirty-third C site, C(33) is bonded in a distorted bent 120 degrees geometry to one C(34), one O(17), and one O(22) atom. The C(33)-C(34) bond length is 1.47 Å. The C(33)-O(17) bond length is 1.25 Å. The C(33)-O(22) bond length is 1.27 Å. In the thirty-fourth C site, C(34) is bonded in a trigonal planar geometry to one C(33), one C(35), and one C(38) atom. The C(34)-C(35) bond length is 1.41 Å. The C(34)-C(38) bond length is 1.40 Å. In the thirty-fifth C site, C(35) is bonded in a distorted single-bond geometry to one C(34), one C(36), and one H(31) atom. The C(35)-C(36) bond length is 1.40 Å. The C(35)-H(31) bond length is 1.14 Å. In the thirty-sixth C site, C(36) is bonded in a distorted trigonal planar geometry to one C(35), one C(37), and one H(32) atom. The C(36)-C(37) bond length is 1.39 Å. The C(36)-H(32) bond length is 1.14 Å. In the thirty-seventh C site, C(37) is bonded in a trigonal planar geometry to one C(36), one C(85), and one C(86) atom. The C(37)-C(85) bond length is 1.32 Å. The C(37)-C(86) bond length is 1.53 Å. In the thirty-eighth C site, C(38) is bonded in a distorted single-bond geometry to one C(34), one C(85), and one H(33) atom. The C(38)-C(85) bond length is 1.53 Å. The C(38)-H(33) bond length is 1.14 Å. In the thirty-ninth C site, C(39) is bonded in a trigonal planar geometry to one C(42), one C(87), and one C(91) atom. The C(39)-C(42) bond length is 1.30 Å. The C(39)-C(87) bond length is 1.52 Å. The C(39)-C(91) bond length is 1.39 Å. In the fortieth C site, C(40) is bonded in a trigonal planar geometry to one C(41), one C(42), and one C(44) atom. The C(40)-C(41) bond length is 1.34 Å. The C(40)-C(42) bond length is 1.43 Å. The C(40)-C(44) bond length is 1.52 Å. In the forty-first C site, C(41) is bonded in a distorted single-bond geometry to one C(40), one C(43), and one H(34) atom. The C(41)-C(43) bond length is 1.49 Å. The C(41)-H(34) bond length is 1.14 Å. In the forty-second C site, C(42) is bonded in a distorted single-bond geometry to one C(39), one C(40), and one H(35) atom. The C(42)-H(35) bond length is 1.14 Å. In the forty-third C site, C(43) is bonded in a distorted trigonal planar geometry to one C(41), one C(87), and one H(36) atom. The C(43)-C(87) bond length is 1.39 Å. The C(43)-H(36) bond length is 1.14 Å. In the forty-fourth C site, C(44) is bonded in a bent 120 degrees geometry to one C(40), one O(19), and one O(20) atom. The C(44)-O(19) bond length is 1.28 Å. The C(44)-O(20) bond length is 1.22 Å. In the forty-fifth C site, C(45) is bonded to one H(37), one H(38), one H(95), and one O(21) atom to form CH3O tetrahedra that share a cornercorner with one Al(5)O6 octahedra and a cornercorner with one Al(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 68-69°. The C(45)-H(37) bond length is 1.14 Å. The C(45)-H(38) bond length is 1.14 Å. The C(45)-H(95) bond length is 1.14 Å. The C(45)-O(21) bond length is 1.39 Å. In the forty-sixth C site, C(46) is bonded to one H(39), one H(40), one H(96), and one O(24) atom to form CH3O tetrahedra that share a cornercorner with one Al(10)O6 octahedra and a cornercorner with one Al(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 65-70°. The C(46)-H(39) bond length is 1.14 Å. The C(46)-H(40) bond length is 1.14 Å. The C(46)-H(96) bond length is 1.14 Å. The C(46)-O(24) bond length is 1.41 Å. In the forty-seventh C site, C(47) is bonded to one H(41), one H(42), one H(97), and one O(23) atom to form CH3O tetrahedra that share a cornercorner with one Al(10)O6 octahedra and a cornercorner with one Al(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 71-75°. The C(47)-H(41) bond length is 1.14 Å. The C(47)-H(42) bond length is 1.14 Å. The C(47)-H(97) bond length is 1.14 Å. The C(47)-O(23) bond length is 1.41 Å. In the forty-eighth C site, C(48) is bonded to one H(43), one H(44), one H(98), and one O(18) atom to form CH3O tetrahedra that share a cornercorner with one Al(5)O6 octahedra and a cornercorner with one Al(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 67-69°. The C(48)-H(43) bond length is 1.14 Å. The C(48)-H(44) bond length is 1.14 Å. The C(48)-H(98) bond length is 1.14 Å. The C(48)-O(18) bond length is 1.36 Å. In the forty-ninth C site, C(49) is bonded in a distorted bent 120 degrees geometry to one C(50), one O(25), and one O(30) atom. The C(49)-C(50) bond length is 1.47 Å. The C(49)-O(25) bond length is 1.25 Å. The C(49)-O(30) bond length is 1.27 Å. In the fiftieth C site, C(50) is bonded in a trigonal planar geometry to one C(49), one C(51), and one C(54) atom. The C(50)-C(51) bond length is 1.41 Å. The C(50)-C(54) bond length is 1.40 Å. In the fifty-first C site, C(51) is bonded in a distorted single-bond geometry to one C(50), one C(52), and one H(45) atom. The C(51)-C(52) bond length is 1.40 Å. The C(51)-H(45) bond length is 1.14 Å. In the fifty-second C site, C(52) is bonded in a distorted trigonal planar geometry to one C(51), one C(53), and one H(46) atom. The C(52)-C(53) bond length is 1.39 Å. The C(52)-H(46) bond length is 1.14 Å. In the fifty-third C site, C(53) is bonded in a trigonal planar geometry to one C(5), one C(52), and one C(6) atom. In the fifty-fourth C site, C(54) is bonded in a distorted single-bond geometry to one C(5), one C(50), and one H(47) atom. The C(54)-H(47) bond length is 1.14 Å. In the fifty-fifth C site, C(55) is bonded in a trigonal planar geometry to one C(11), one C(58), and one C(7) atom. The C(55)-C(58) bond length is 1.30 Å. In the fifty-sixth C site, C(56) is bonded in a trigonal planar geometry to one C(57), one C(58), and one C(60) atom. The C(56)-C(57) bond length is 1.34 Å. The C(56)-C(58) bond length is 1.43 Å. The C(56)-C(60) bond length is 1.52 Å. In the fifty-seventh C site, C(57) is bonded in a distorted single-bond geometry to one C(56), one C(59), and one H(48) atom. The C(57)-C(59) bond length is 1.49 Å. The C(57)-H(48) bond length is 1.14 Å. In the fifty-eighth C site, C(58) is bonded in a distorted single-bond geometry to one C(55), one C(56), and one H(49) atom. The C(58)-H(49) bond length is 1.14 Å. In the fifty-ninth C site, C(59) is bonded in a distorted trigonal planar geometry to one C(57), one C(7), and one H(50) atom. The C(59)-H(50) bond length is 1.14 Å. In the sixtieth C site, C(60) is bonded in a bent 120 degrees geometry to one C(56), one O(27), and one O(28) atom. The C(60)-O(27) bond length is 1.28 Å. The C(60)-O(28) bond length is 1.22 Å. In the sixty-first C site, C(61) is bonded to one H(51), one H(52), one H(99), and one O(29) atom to form CH3O tetrahedra that share a cornercorner with one Al(7)O6 octahedra and a cornercorner with one Al(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 68-69°. The C(61)-H(51) bond length is 1.14 Å. The C(61)-H(52) bond length is 1.14 Å. The C(61)-H(99) bond length is 1.14 Å. The C(61)-O(29) bond length is 1.39 Å. In the sixty-second C site, C(62) is bonded in a trigonal planar geometry to one H(53), one H(54), and one O(32) atom. The C(62)-H(53) bond length is 1.14 Å. The C(62)-H(54) bond length is 1.14 Å. The C(62)-O(32) bond length is 1.41 Å. In the sixty-third C site, C(63) is bonded to one H(100), one H(55), one H(56), and one O(31) atom to form CH3O tetrahedra that share a cornercorner with one Al(6)O6 octahedra and a cornercorner with one Al(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 71-75°. The C(63)-H(100) bond length is 1.14 Å. The C(63)-H(55) bond length is 1.14 Å. The C(63)-H(56) bond length is 1.14 Å. The C(63)-O(31) bond length is 1.41 Å. In the sixty-fourth C site, C(64) is bonded to one H(101), one H(57), one H(58), and one O(26) atom to form CH3O tetrahedra that share a cornercorner with one Al(7)O6 octahedra and a cornercorner with one Al(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 67-69°. The C(64)-H(101) bond length is 1.14 Å. The C(64)-H(57) bond length is 1.14 Å. The C(64)-H(58) bond length is 1.14 Å. The C(64)-O(26) bond length is 1.36 Å. In the sixty-fifth C site, C(65) is bonded in a distorted bent 120 degrees geometry to one C(66), one O(33), and one O(38) atom. The C(65)-C(66) bond length is 1.47 Å. The C(65)-O(33) bond length is 1.25 Å. The C(65)-O(38) bond length is 1.27 Å. In the sixty-sixth C site, C(66) is bonded in a trigonal planar geometry to one C(65), one C(67), and one C(70) atom. The C(66)-C(67) bond length is 1.41 Å. The C(66)-C(70) bond length is 1.40 Å. In the sixty-seventh C site, C(67) is bonded in a distorted single-bond geometry to one C(66), one C(68), and one H(59) atom. The C(67)-C(68) bond length is 1.40 Å. The C(67)-H(59) bond length is 1.14 Å. In the sixty-eighth C site, C(68) is bonded in a distorted trigonal planar geometry to one C(67), one C(69), and one H(60) atom. The C(68)-C(69) bond length is 1.39 Å. The C(68)-H(60) bond length is 1.14 Å. In the sixty-ninth C site, C(69) is bonded in a trigonal planar geometry to one C(21), one C(22), and one C(68) atom. In the seventieth C site, C(70) is bonded in a distorted single-bond geometry to one C(21), one C(66), and one H(61) atom. The C(70)-H(61) bond length is 1.14 Å. In the seventy-first C site, C(71) is bonded in a trigonal planar geometry to one C(23), one C(27), and one C(74) atom. The C(71)-C(74) bond length is 1.30 Å. In the seventy-second C site, C(72) is bonded in a trigonal planar geometry to one C(73), one C(74), and one C(76) atom. The C(72)-C(73) bond length is 1.34 Å. The C(72)-C(74) bond length is 1.43 Å. The C(72)-C(76) bond length is 1.52 Å. In the seventy-third C site, C(73) is bonded in a distorted single-bond geometry to one C(72), one C(75), and one H(62) atom. The C(73)-C(75) bond length is 1.49 Å. The C(73)-H(62) bond length is 1.14 Å. In the seventy-fourth C site, C(74) is bonded in a distorted single-bond geometry to one C(71), one C(72), and one H(63) atom. The C(74)-H(63) bond length is 1.14 Å. In the seventy-fifth C site, C(75) is bonded in a distorted trigonal planar geometry to one C(23), one C(73), and one H(64) atom. The C(75)-H(64) bond length is 1.14 Å. In the seventy-sixth C site, C(76) is bonded in a bent 120 degrees geometry to one C(72), one O(35), and one O(36) atom. The C(76)-O(35) bond length is 1.28 Å. The C(76)-O(36) bond length is 1.22 Å. In the seventy-seventh C site, C(77) is bonded to one H(102), one H(65), one H(66), and one O(37) atom to form CH3O tetrahedra that share a cornercorner with one Al(10)O6 octahedra and a cornercorner with one Al(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 68-69°. The C(77)-H(102) bond length is 1.14 Å. The C(77)-H(65) bond length is 1.14 Å. The C(77)-H(66) bond length is 1.14 Å. The C(77)-O(37) bond length is 1.39 Å. In the seventy-eighth C site, C(78) is bonded in a trigonal planar geometry to two equivalent H(67,68) and one O(40) atom. Both C(78)-H(67,68) bond lengths are 1.14 Å. The C(78)-O(40) bond length is 1.41 Å. In the seventy-ninth C site, C(79) is bonded to one H(103), one H(69), one H(70), and one O(39) atom to form distorted CH3O tetrahedra that share a cornercorner with one Al(2)O6 octahedra and a cornercorner with one Al(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 71-75°. The C(79)-H(103) bond length is 1.14 Å. The C(79)-H(69) bond length is 1.14 Å. The C(79)-H(70) bond length is 1.14 Å. The C(79)-O(39) bond length is 1.41 Å. In the eightieth C site, C(80) is bonded to one H(104), one H(71), one H(72), and one O(34) atom to form CH3O tetrahedra that share a cornercorner with one Al(10)O6 octahedra and a cornercorner with one Al(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 67-69°. The C(80)-H(104) bond length is 1.14 Å. The C(80)-H(71) bond length is 1.14 Å. The C(80)-H(72) bond length is 1.14 Å. The C(80)-O(34) bond length is 1.36 Å. In the eighty-first C site, C(81) is bonded in a distorted bent 120 degrees geometry to one C(82), one O(41), and one O(46) atom. The C(81)-C(82) bond length is 1.47 Å. The C(81)-O(41) bond length is 1.25 Å. The C(81)-O(46) bond length is 1.27 Å. In the eighty-second C site, C(82) is bonded in a trigonal planar geometry to one C(81), one C(83), and one C(86) atom. The C(82)-C(83) bond length is 1.41 Å. The C(82)-C(86) bond length is 1.40 Å. In the eighty-third C site, C(83) is bonded in a distorted single-bond geometry to one C(82), one C(84), and one H(73) atom. The C(83)-C(84) bond length is 1.40 Å. The C(83)-H(73) bond length is 1.14 Å. In the eighty-fourth C site, C(84) is bonded in a distorted trigonal planar geometry to one C(83), one C(85), and one H(74) atom. The C(84)-C(85) bond length is 1.39 Å. The C(84)-H(74) bond length is 1.14 Å. In the eighty-fifth C site, C(85) is bonded in a trigonal planar geometry to one C(37), one C(38), and one C(84) atom. In the eighty-sixth C site, C(86) is bonded in a distorted single-bond geometry to one C(37), one C(82), and one H(75) atom. The C(86)-H(75) bond length is 1.14 Å. In the eighty-seventh C site, C(87) is bonded in a trigonal planar geometry to one C(39), one C(43), and one C(90) atom. The C(87)-C(90) bond length is 1.30 Å. In the eighty-eighth C site, C(88) is bonded in a trigonal planar geometry to one C(89), one C(90), and one C(92) atom. The C(88)-C(89) bond length is 1.34 Å. The C(88)-C(90) bond length is 1.43 Å. The C(88)-C(92) bond length is 1.52 Å. In the eighty-ninth C site, C(89) is bonded in a distorted single-bond geometry to one C(88), one C(91), and one H(76) atom. The C(89)-C(91) bond length is 1.49 Å. The C(89)-H(76) bond length is 1.14 Å. In the ninetieth C site, C(90) is bonded in a distorted single-bond geometry to one C(87), one C(88), and one H(77) atom. The C(90)-H(77) bond length is 1.14 Å. In the ninety-first C site, C(91) is bonded in a distorted trigonal planar geometry to one C(39), one C(89), and one H(78) atom. The C(91)-H(78) bond length is 1.14 Å. In the ninety-second C site, C(92) is bonded in a bent 120 degrees geometry to one C(88), one O(43), and one O(44) atom. The C(92)-O(43) bond length is 1.28 Å. The C(92)-O(44) bond length is 1.22 Å. In the ninety-third C site, C(93) is bonded to one H(105), one H(79), one H(80), and one O(45) atom to form CH3O tetrahedra that share a cornercorner with one Al(11)O6 octahedra, a cornercorner with one Al(12)O6 octahedra, and a cornercorner with one C(95)H4O tetrahedra. The corner-sharing octahedral tilt angles range from 68-69°. The C(93)-H(105) bond length is 1.14 Å. The C(93)-H(79) bond length is 1.14 Å. The C(93)-H(80) bond length is 1.14 Å. The C(93)-O(45) bond length is 1.39 Å. In the ninety-fourth C site, C(94) is bonded to one H(106), one H(81), one H(82), and one O(48) atom to form CH3O tetrahedra that share a cornercorner with one Al(11)O6 octahedra and a cornercorner with one Al(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 65-70°. The C(94)-H(106) bond length is 1.14 Å. The C(94)-H(81) bond length is 1.14 Å. The C(94)-H(82) bond length is 1.14 Å. The C(94)-O(48) bond length is 1.41 Å. In the ninety-fifth C site, C(95) is bonded to one H(107), one H(80), one H(83), one H(84), and one O(47) atom to form distorted CH4O tetrahedra that share a cornercorner with one Al(11)O6 octahedra, a cornercorner with one Al(4)O6 octahedra, and a cornercorner with one C(93)H3O tetrahedra. The corner-sharing octahedral tilt angles range from 71-75°. The C(95)-H(107) bond length is 1.14 Å. The C(95)-H(80) bond length is 1.43 Å. The C(95)-H(83) bond length is 1.14 Å. The C(95)-H(84) bond length is 1.14 Å. The C(95)-O(47) bond length is 1.41 Å. In the ninety-sixth C site, C(96) is bonded to one H(108), one H(85), one H(86), and one O(42) atom to form CH3O tetrahedra that share a cornercorner with one Al(11)O6 octahedra and a cornercorner with one Al(12)O6 octahedra. The corner-sharing octahedral tilt angles range from 67-69°. The C(96)-H(108) bond length is 1.14 Å. The C(96)-H(85) bond length is 1.14 Å. The C(96)-H(86) bond length is 1.14 Å. The C(96)-O(42) bond length is 1.36 Å. There are one hundred and 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(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(9) 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. 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(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(13) atom. In the tenth H site, H(10) is bonded in a distorted bent 120 degrees geometry to one C(13) and one H(14) atom. The H(10)-H(14) bond length is 0.73 Å. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(14) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(14) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(15) atom. In the fourteenth H site, H(14) is bonded in a distorted water-like geometry to one C(15) and one H(10) atom. In the fifteenth H site, H(15) is bonded in a distorted single-bond geometry to one C(16) and one H(103) atom. The H(15)-H(103) bond length is 1.15 Å. In the sixteenth H site, H(16) is bonded in a distorted linear geometry to one C(16) and one H(79) atom. The H(16)-H(79) bond length is 0.79 Å. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(19) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(20) atom. In the nineteenth H site, H(19) is bonded in a single-bond geometry to one C(22) atom. In the twentieth H site, H(20) is bonded in a single-bond geometry to one C(25) atom. In the twenty-first H site, H(21) is bonded in a single-bond geometry to one C(26) atom. In the twenty-second H site, H(22) is bonded in a single-bond geometry to one C(27) atom. In the twenty-third H site, H(23) is bonded in a single-bond geometry to one C(29) atom. In the twenty-fourth H site, H(24) is bonded in a distorted bent 120 degrees geometry to one C(29) and one H(93) atom. The H(24)-H(93) bond length is 0.87 Å. In the twenty-fifth H site, H(25) is bonded in a single-bond geometry to one C(30) atom. In the twenty-sixth H site, H(26) is bonded in a single-bond geometry to one C(30) atom. In the twenty-seventh H site, H(27) is bonded in a single-bond geometry to one C(31) atom. In the twenty-eighth H site, H(28) is bonded in a single-bond geometry to one C(31) atom. In the twenty-ninth H site, H(29) is bonded in a single-bond geometry to one C(32) atom. In the thirtieth H site, H(30) is bonded in a single-bond geometry to one C(32) atom. In the thirty-first H site, H(31) is bonded in a single-bond geometry to one C(35) atom. In the thirty-second H site, H(32) is bonded in a single-bond geometry to one C(36) atom. In the thirty-third H site, H(33) is bonded in a single-bond geometry to one C(38) atom. In the thirty-fourth H site, H(34) is bonded in a single-bond geometry to one C(41) atom. In the thirty-fifth H site, H(35) is bonded in a single-bond geometry to one C(42) atom. In the thirty-sixth H site, H(36) is bonded in a single-bond geometry to one C(43) atom. In the thirty-seventh H site, H(37) is bonded in a distorted bent 150 degrees geometry to one C(45) and one H(58) atom. The H(37)-H(58) bond length is 0.82 Å. In the thirty-eighth H site, H(38) is bonded in a single-bond geometry to one C(45) atom. In the thirty-ninth H site, H(39) is bonded in a single-bond geometry to one C(46) atom. In the fortieth H site, H(40) is bonded in a single-bond geometry to one C(46) atom. In the forty-first H site, H(41) is bonded in a single-bond geometry to one C(47) atom. In the forty-second H site, H(42) is bonded in a single-bond geometry to one C(47) atom. In the forty-third H site, H(43) is bonded in a single-bond geometry to one C(48) atom. In the forty-fourth H site, H(44) is bonded in a single-bond geometry to one C(48) atom. In the forty-fifth H site, H(45) is bonded in a single-bond geometry to one C(51) atom. In the forty-sixth H site, H(46) is bonded in a single-bond geometry to one C(52) atom. In the forty-seventh H site, H(47) is bonded in a single-bond geometry to one C(54) atom. In the forty-eighth H site, H(48) is bonded in a single-bond geometry to one C(57) atom. In the forty-ninth H site, H(49) is bonded in a single-bond geometry to one C(58) atom. In the fiftieth H site, H(50) is bonded in a single-bond geometry to one C(59) atom. In the fifty-first H site, H(51) is bonded in a single-bond geometry to one C(61) atom. In the fifty-second H site, H(52) is bonded in a single-bond geometry to one C(61) atom. In the fifty-third H site, H(53) is bonded in a single-bond geometry to one C(62) atom. In the fifty-fourth H site, H(54) is bonded in a single-bond geometry to one C(62) atom. In the fifty-fifth H site, H(55) is bonded in a single-bond geometry to one C(63) atom. In the fifty-sixth H site, H(56) is bonded in a single-bond geometry to one C(63) atom. In the fifty-seventh H site, H(57) is bonded in a single-bond geometry to one C(64) atom. In the fifty-eighth H site, H(58) is bonded in a bent 120 degrees geometry to one C(64) and one H(37) atom. In the fifty-ninth H site, H(59) is bonded in a single-bond geometry to one C(67) atom. In the sixtieth H site, H(60) is bonded in a single-bond geometry to one C(68) atom. In the sixty-first H site, H(61) is bonded in a single-bond geometry to one C(70) atom. In the sixty-second H site, H(62) is bonded in a single-bond geometry to one C(73) atom. In the sixty-third H site, H(63) is bonded in a single-bond geometry to one C(74) atom. In the sixty-fourth H site, H(64) is bonded in a single-bond geometry to one C(75) atom. In the sixty-fifth H site, H(65) is bonded in a distorted single-bond geometry to one C(77) atom. In the sixty-sixth H site, H(66) is bonded in a single-bond geometry to one C(77) atom. In the sixty-seventh H site, H(67,68) is bonded in a single-bond geometry to one C(78) atom. In the sixty-eighth H site, H(69) is bonded in a single-bond geometry to one C(79) atom. In the sixty-ninth H site, H(70) is bonded in a single-bond geometry to one C(79) atom. In the seventieth H site, H(71) is bonded in a distorted single-bond geometry to one C(80) and one H(97) atom. The H(71)-H(97) bond length is 0.92 Å. In the seventy-first H site, H(72) is bonded in a single-bond geometry to one C(80) atom. In the seventy-second H site, H(73) is bonded in a single-bond geometry to one C(83) atom. In the seventy-third H site, H(74) is bonded in a single-bond geometry to one C(84) atom. In the seventy-fourth H site, H(75) is bonded in a single-bond geometry to one C(86) atom. In the seventy-fifth H site, H(76) is bonded in a single-bond geometry to one C(89) atom. In the seventy-sixth H site, H(77) is bonded in a single-bond geometry to one C(90) atom. In the seventy-seventh H site, H(78) is bonded in a single-bond geometry to one C(91) atom. In the seventy-eighth H site, H(79) is bonded in a distorted bent 120 degrees geometry to one C(93) and one H(16) atom. In the seventy-ninth H site, H(80) is bonded in a 3-coordinate geometry to one C(93), one C(95), and one H(107) atom. The H(80)-H(107) bond length is 0.98 Å. In the eightieth H site, H(81) is bonded in a single-bond geometry to one C(94) atom. In the eighty-first H site, H(82) is bonded in a single-bond geometry to one C(94) atom. In the eighty-second H site, H(83) is bonded in a single-bond geometry to one C(95) atom. In the eighty-third H site, H(84) is bonded in a single-bond geometry to one C(95) atom. In the eighty-fourth H site, H(85) is bonded in a single-bond geometry to one C(96) atom. In the eighty-fifth H site, H(86) is bonded in a single-bond geometry to one C(96) atom. In the eighty-sixth H site, H(87) is bonded in a single-bond geometry to one C(13) and one O(39) atom. The H(87)-O(39) bond length is 1.75 Å. In the eighty-seventh H site, H(88) is bonded in a single-bond geometry to one C(14) atom. In the eighty-eighth H site, H(89) is bonded in a single-bond geometry to one C(15) atom. In the eighty-ninth H site, H(90) is bonded in a single-bond geometry to one C(16) atom. In the ninetieth H site, H(91) is bonded in a single-bond geometry to one C(29) atom. In the ninety-first H site, H(92) is bonded in a single-bond geometry to one C(30) atom. In the ninety-second H site, H(93) is bonded in a distorted water-like geometry to one C(31) and one H(24) atom. In the ninety-third H site, H(94) is bonded in a single-bond geometry to one C(32) atom. In the ninety-fourth H site, H(95) is bonded in a single-bond geometry to one C(45) atom. In the ninety-fifth H site, H(96) is bonded in a single-bond geometry to one C(46) atom. In the ninety-sixth H site, H(97) is bonded in a distorted bent 120 degrees geometry to one C(47) and one H(71) atom. In the ninety-seventh H site, H(98) is bonded in a single-bond geometry to one C(48) atom. In the ninety-eighth H site, H(99) is bonded in a single-bond geometry to one C(61) atom. In the ninety-ninth H site, H(100) is bonded in a single-bond geometry to one C(63) atom. In the one hundredth H site, H(101) is bonded in a single-bond geometry to one C(64) atom. In the one hundred and first H site, H(102) is bonded in a single-bond geometry to one C(77) atom. In the one hundred and second H site, H(103) is bonded in a distorted L-shaped geometry to one C(79) and one H(15) atom. In the one hundred and third H site, H(104) is bonded in a single-bond geometry to one C(80) atom. In the one hundred and fourth H site, H(105) is bonded in a single-bond geometry to one C(93) atom. In the one hundred and fifth H site, H(106) is bonded in a single-bond geometry to one C(94) atom. In the one hundred and sixth H site, H(107) is bonded in a distorted L-shaped geometry to one C(95) and one H(80) atom. In the one hundred and seventh H site, H(108) is bonded in a single-bond geometry to one C(96) atom. There are forty-eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Al(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Al(1), one Al(2), and one C(16) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Al(1) and one C(12) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Al(2) and one C(12) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Al(1), one Al(2), and one C(13) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Al(12) and one C(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Al(1), one Al(12), and one C(15) atom. In the eighth O site, O(8) is bonded in a trigonal non-coplanar geometry to one Al(1), one Al(12), and one C(14) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Al(3) and one C(17) atom. In the tenth O site, O(10) is bonded in a trigonal non-coplanar geometry to one Al(3), one Al(4), and one C(32) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Al(3) and one C(28) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Al(4) and one C(28) atom. In the thirteenth O site, O(13) is bonded in a trigonal non-coplanar geometry to one Al(3), one Al(4), and one C(29) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one Al(8) and one C(17) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal non-coplanar geometry to one Al(3), one Al(8), and one C(31) atom. In the sixteenth O site, O(16) is bonded in a trigonal non-coplanar geometry to one Al(3), one Al(8), and one C(30) atom. In the seventeenth O site, O(17) is bonded in a bent 120 degrees geometry to one Al(5) and one C(33) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal non-coplanar geometry to one Al(5), one Al(6), and one C(48) atom. In the nineteenth O site, O(19) is bonded in a bent 120 degrees geometry to one Al(5) and one C(44) atom. In the twentieth O site, O(20) is bonded in a bent 120 degrees geometry to one Al(6) and one C(44) atom. In the twenty-first O site, O(21) is bonded in a trigonal non-coplanar geometry to one Al(5), one Al(6), and one C(45) atom. In the twenty-second O site, O(22) is bonded in a bent 120 degrees geometry to one Al(10) and one C(33) atom. In the twenty-third O site, O(23) is bonded in a distorted trigonal non-coplanar geometry to one Al(10), one Al(5), and one C(47) atom. In the twenty-fourth O site, O(24) is bonded in a trigonal non-coplanar geometry to one Al(10), one Al(5), and one C(46) atom. In the twenty-fifth O site, O(25) is bonded in a bent 120 degrees geometry to one Al(7) and one C(49) atom. In the twenty-sixth O site, O(26) is bonded in a trigonal non-coplanar geometry to one Al(7), one Al(8), and one C(64) atom. In the twenty-seventh O site, O(27) is bonded in a bent 120 degrees geometry to one Al(7) and one C(60) atom. In the twenty-eighth O site, O(28) is bonded in a bent 120 degrees geometry to one Al(8) and one C(60) atom. In the twenty-ninth O site, O(29) is bonded in a trigonal non-coplanar geometry to one Al(7), one Al(8), and one C(61) atom. In the thirtieth O site, O(30) is bonded in a bent 120 degrees geometry to one Al(6) and one C(49) atom. In the thirty-first O site, O(31) is bonded in a distorted trigonal non-coplanar geometry to one Al(6), one Al(7), and one C(63) atom. In the thirty-second O site, O(32) is bonded in a trigonal non-coplanar geometry to one Al(6), one Al(7), and one C(62) atom. In the thirty-third O site, O(33) is bonded in a bent 120 degrees geometry to one Al(9) and one C(65) atom. In the thirty-fourth O site, O(34) is bonded in a trigonal non-coplanar geometry to one Al(10), one Al(9), and one C(80) atom. In the thirty-fifth O site, O(35) is bonded in a bent 120 degrees geometry to one Al(9) and one C(76) atom. In the thirty-sixth O site, O(36) is bonded in a bent 120 degrees geometry to one Al(10) and one C(76) atom. In the thirty-seventh O site, O(37) is bonded in a trigonal non-coplanar geometry to one Al(10), one Al(9), and one C(77) atom. In the thirty-eighth O site, O(38) is bonded in a bent 120 degrees geometry to one Al(2) and one C(65) atom. In the thirty-ninth O site, O(39) is bonded in a 4-coordinate geometry to one Al(2), one Al(9), one C(79), and one H(87) atom. In the fortieth O site, O(40) is bonded in a trigonal non-coplanar geometry to one Al(2), one Al(9), and one C(78) atom. In the forty-first O site, O(41) is bonded in a bent 120 degrees geometry to one Al(11) and one C(81) atom. In the forty-second O site, O(42) is bonded in a trigonal non-coplanar geometry to one Al(11), one Al(12), and one C(96) atom. In the forty-third O site, O(43) is bonded in a bent 120 degrees geometry to one Al(11) and one C(92) atom. In the forty-fourth O site, O(44) is bonded in a bent 120 degrees geometry to one Al(12) and one C(92) atom. In the forty-fifth O site, O(45) is bonded in a trigonal non-coplanar geometry to one Al(11), one Al(12), and one C(93) atom. In the forty-sixth O site, O(46) is bonded in a bent 120 degrees geometry to one Al(4) and one C(81) atom. In the forty-seventh O site, O(47) is bonded in a distorted trigonal non-coplanar geometry to one Al(11), one Al(4), and one C(95) atom. In the forty-eighth O site, O(48) is bonded in a trigonal non-coplanar geometry to one Al(11), one Al(4), and one C(94) atom. Linkers: 1 [O]C(=O)C1=Cc2ccc(C([O])=O)cc2CC1 ,5 [O]C(=O)c1ccc2cc(C([O])=O)ccc2c1. Metal clusters: 12 [Al]. The MOF has largest included sphere 13.21 A, density 0.62 g/cm3, surface area 4020.94 m2/g, accessible volume 1.23 cm3/g

LAZJIH_clean

ZnH2(C5O4)2 crystallizes in the tetragonal I4_1/acd space group. Zn(1) is bonded in a tetrahedral geometry to two equivalent O(1) and two equivalent O(3) atoms. Both Zn(1)-O(1) bond lengths are 1.97 Å. Both Zn(1)-O(3) bond lengths are 1.93 Å. There are six 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(5) atom. The C(1)-C(2) bond length is 1.40 Å. The C(1)-C(3) bond length is 1.52 Å. The C(1)-C(5) 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(4), and one C(6) atom. The C(2)-C(4) bond length is 1.50 Å. The C(2)-C(6) bond length is 1.37 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(3)-O(1) bond length is 1.27 Å. The C(3)-O(2) bond length is 1.23 Å. In the fourth C site, C(4) is bonded in a bent 120 degrees geometry to one C(2), one O(3), and one O(4) atom. The C(4)-O(3) bond length is 1.28 Å. The C(4)-O(4) bond length is 1.22 Å. In the fifth C site, C(5) is bonded in a single-bond geometry to two equivalent C(1) 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 two equivalent C(2) and one H(2) atom. The C(6)-H(2) 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(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 distorted bent 120 degrees geometry to one Zn(1) and one C(3) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(3) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(4) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(4) atom. Linkers: 16 [O]C(=O)c1cc(C([O])=O)c(C([O])=O)cc1C([O])=O. Metal clusters: 16 O=[C]O[Zn](O[C]=O)(O[C]=O)O[C]=O. RCSR code: pts. The MOF has largest included sphere 5.58 A, density 1.07 g/cm3, surface area 4013.27 m2/g, accessible volume 0.51 cm3/g

XIBZUF_clean

Y2C33H15(NO5)3 crystallizes in the orthorhombic P2_12_12_1 space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a distorted pentagonal pyramidal geometry to one O(1), one O(13), one O(14), one O(3), one O(7), and one O(9) atom. The Y(1)-O(1) bond length is 2.26 Å. The Y(1)-O(13) bond length is 2.39 Å. The Y(1)-O(14) bond length is 2.37 Å. The Y(1)-O(3) bond length is 2.25 Å. The Y(1)-O(7) bond length is 2.27 Å. The Y(1)-O(9) bond length is 2.24 Å. In the second Y site, Y(2) is bonded in a distorted pentagonal pyramidal geometry to one O(11), one O(12), one O(2), one O(4), one O(6), and one O(8) atom. The Y(2)-O(11) bond length is 2.40 Å. The Y(2)-O(12) bond length is 2.36 Å. The Y(2)-O(2) bond length is 2.23 Å. The Y(2)-O(4) bond length is 2.25 Å. The Y(2)-O(6) bond length is 2.26 Å. The Y(2)-O(8) bond length is 2.21 Å. There are thirty-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 1.50 Å. The C(1)-O(1) bond length is 1.27 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 1.39 Å. The C(2)-C(7) bond length is 1.39 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(4) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-H(4) 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 1.39 Å. The C(4)-C(8) bond length is 1.46 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one H(5) atom. The C(5)-H(5) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a single-bond geometry to one N(1) atom. The C(6)-N(1) bond length is 1.44 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(2) and one H(6) atom. The C(7)-H(6) 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(4), 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 distorted bent 120 degrees geometry to one C(10), one N(1), and one O(5) atom. The C(9)-C(10) bond length is 1.48 Å. The C(9)-N(1) bond length is 1.34 Å. The C(9)-O(5) bond length is 1.17 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 1.41 Å. The C(10)-C(15) bond length is 1.37 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(10), one C(12), and one H(7) atom. The C(11)-C(12) bond length is 1.35 Å. The C(11)-H(7) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(25) atom. The C(12)-C(13) bond length is 1.45 Å. The C(12)-C(25) bond length is 1.46 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(12), one C(14), and one H(8) atom. The C(13)-C(14) bond length is 1.36 Å. The C(13)-H(8) bond length is 0.93 Å. In the fourteenth 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 1.41 Å. The C(14)-C(16) bond length is 1.48 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(10), one C(14), and one H(9) atom. The C(15)-H(9) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(14), one N(2), and one O(10) atom. The C(16)-N(2) bond length is 1.33 Å. The C(16)-O(10) bond length is 1.27 Å. In the seventeenth C site, C(17) is bonded in a single-bond geometry to one N(2) atom. The C(17)-N(2) bond length is 1.44 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(19) and one H(10) atom. The C(18)-C(19) bond length is 1.42 Å. The C(18)-H(10) bond length is 0.93 Å. In the nineteenth 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 1.51 Å. The C(19)-C(21) bond length is 1.35 Å. In the twentieth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one C(19), one O(6), and one O(7) atom. The C(20)-O(6) bond length is 1.23 Å. The C(20)-O(7) bond length is 1.27 Å. In the twenty-first C site, C(21) is bonded in a single-bond geometry to one C(19), one C(22), and one H(11) atom. The C(21)-C(22) bond length is 1.36 Å. The C(21)-H(11) bond length is 0.93 Å. In the twenty-second C site, C(22) is bonded in a trigonal planar geometry to one C(21), one C(23), and one C(24) atom. The C(22)-C(23) bond length is 1.52 Å. The C(22)-C(24) bond length is 1.42 Å. In the twenty-third C site, C(23) is bonded in a distorted bent 120 degrees geometry to one C(22), one O(8), and one O(9) atom. The C(23)-O(8) bond length is 1.27 Å. The C(23)-O(9) bond length is 1.25 Å. In the twenty-fourth C site, C(24) is bonded in a distorted single-bond geometry to one C(22) and one H(12) atom. The C(24)-H(12) bond length is 0.93 Å. In the twenty-fifth C site, C(25) is bonded in a 3-coordinate geometry to one C(12), one N(3), and one O(15) atom. The C(25)-N(3) bond length is 1.29 Å. The C(25)-O(15) bond length is 1.33 Å. In the twenty-sixth C site, C(26) is bonded in a distorted trigonal planar geometry to one C(27), one C(31), and one N(3) atom. The C(26)-C(27) bond length is 1.39 Å. The C(26)-C(31) bond length is 1.39 Å. The C(26)-N(3) bond length is 1.47 Å. In the twenty-seventh C site, C(27) is bonded in a distorted single-bond geometry to one C(26), one C(28), and one H(13) atom. The C(27)-C(28) bond length is 1.39 Å. The C(27)-H(13) bond length is 0.93 Å. In the twenty-eighth C site, C(28) is bonded in a trigonal planar geometry to one C(27), one C(29), and one C(32) atom. The C(28)-C(29) bond length is 1.39 Å. The C(28)-C(32) bond length is 1.48 Å. In the twenty-ninth C site, C(29) is bonded in a distorted single-bond geometry to one C(28), one C(30), and one H(14) atom. The C(29)-C(30) bond length is 1.39 Å. The C(29)-H(14) bond length is 0.93 Å. In the thirtieth 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 1.39 Å. The C(30)-C(33) bond length is 1.48 Å. In the thirty-first C site, C(31) is bonded in a distorted single-bond geometry to one C(26), one C(30), and one H(15) atom. The C(31)-H(15) bond length is 0.93 Å. In the thirty-second C site, C(32) is bonded in a bent 120 degrees geometry to one C(28), one O(11), and one O(12) atom. The C(32)-O(11) bond length is 1.26 Å. The C(32)-O(12) bond length is 1.30 Å. In the thirty-third C site, C(33) is bonded in a bent 120 degrees geometry to one C(30), one O(13), and one O(14) atom. The C(33)-O(13) bond length is 1.30 Å. The C(33)-O(14) bond length is 1.27 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one C(6), one C(9), and one H(1) atom. The N(1)-H(1) bond length is 0.86 Å. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(16), one C(17), and one H(2) atom. The N(2)-H(2) bond length is 0.86 Å. In the third N site, N(3) is bonded in a trigonal planar geometry to one C(25), one C(26), and one H(3) atom. The N(3)-H(3) bond length is 0.86 Å. There are fifteen 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 N(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one N(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(7) 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(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(15) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(18) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(21) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(24) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(27) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(29) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(31) atom. There are fifteen inequivalent O sites. In the first O site, O(8) is bonded in a linear geometry to one Y(2) and one C(23) atom. In the second O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Y(2) and one C(20) atom. In the third O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Y(1) and one C(1) atom. In the fourth O site, O(2) is bonded in a linear geometry to one Y(2) and one C(1) atom. In the fifth O site, O(3) is bonded in a linear geometry to one Y(1) and one C(8) atom. In the sixth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Y(2) and one C(8) atom. In the seventh O site, O(5) is bonded in a single-bond geometry to one C(9) atom. In the eighth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Y(1) and one C(23) atom. In the ninth O site, O(10) is bonded in a single-bond geometry to one C(16) atom. In the tenth O site, O(11) is bonded in a distorted L-shaped geometry to one Y(2) and one C(32) atom. In the eleventh O site, O(12) is bonded in an L-shaped geometry to one Y(2) and one C(32) atom. In the twelfth O site, O(13) is bonded in a distorted L-shaped geometry to one Y(1) and one C(33) atom. In the thirteenth O site, O(14) is bonded in an L-shaped geometry to one Y(1) and one C(33) atom. In the fourteenth O site, O(15) is bonded in a single-bond geometry to one C(25) atom. In the fifteenth O site, O(7) is bonded in a linear geometry to one Y(1) and one C(20) atom. Linkers: 4 [O]C(=O)c1cc(NC(=O)c2cc(C(=O)Nc3cc(C([O])=O)cc(C([O])=O)c3)cc(C(=O)Nc3cc(C([O])=O)cc(C([O])=O)c3)c2)cc(C([O])=O)c1. Metal clusters: 8 [Y]. The MOF has largest included sphere 6.92 A, density 0.94 g/cm3, surface area 3866.79 m2/g, accessible volume 0.72 cm3/g

DEYXIQ_clean

CoH4(C3O2)3 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a square co-planar geometry to one O(3), one O(5), and two equivalent O(11) atoms. The Co(1)-O(3) bond length is 2.03 Å. The Co(1)-O(5) bond length is 2.04 Å. Both Co(1)-O(11) bond lengths are 2.19 Å. In the second Co site, Co(2) is bonded in a square co-planar geometry to two equivalent O(12) and two equivalent O(8) atoms. Both Co(2)-O(12) bond lengths are 2.18 Å. Both Co(2)-O(8) bond lengths are 2.04 Å. In the third Co site, Co(3) is bonded in a square co-planar geometry to two equivalent O(10) and two equivalent O(12) atoms. Both Co(3)-O(10) bond lengths are 2.03 Å. Both Co(3)-O(12) bond lengths are 2.20 Å. There are eighteen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(14), one C(15), and one C(2) atom. The C(1)-C(14) bond length is 1.40 Å. The C(1)-C(15) bond length is 1.51 Å. The C(1)-C(2) 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 0.93 Å. In the third 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 1.39 Å. The C(3)-H(2) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(16), one C(3), and one C(5) atom. The C(4)-C(16) bond length is 1.51 Å. The C(4)-C(5) bond length is 1.40 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(14), one C(4), and one C(6) atom. The C(5)-C(14) bond length is 1.41 Å. The C(5)-C(6) bond length is 1.48 Å. In the sixth C site, C(6) is bonded in a single-bond geometry to one C(5), one C(7), and one O(1) atom. The C(6)-C(7) bond length is 1.49 Å. The C(6)-O(1) bond length is 1.22 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(12), one C(6), and one C(8) atom. The C(7)-C(12) bond length is 1.41 Å. The C(7)-C(8) bond length is 1.40 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(17), one C(7), and one C(9) atom. The C(8)-C(17) bond length is 1.51 Å. The C(8)-C(9) bond length is 1.39 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(8) and one H(3) atom. The C(9)-H(3) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(11) and one H(4) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-H(4) 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(18) atom. The C(11)-C(12) bond length is 1.40 Å. The C(11)-C(18) bond length is 1.51 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(7) atom. The C(12)-C(13) bond length is 1.49 Å. In the thirteenth C site, C(13) is bonded in a single-bond geometry to one C(12), one C(14), and one O(2) atom. The C(13)-C(14) bond length is 1.49 Å. The C(13)-O(2) bond length is 1.21 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(1), one C(13), and one C(5) atom. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(3), and one O(4) atom. The C(15)-O(3) bond length is 1.27 Å. The C(15)-O(4) bond length is 1.24 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(5), and one O(6) atom. The C(16)-O(5) bond length is 1.27 Å. The C(16)-O(6) bond length is 1.24 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(7), and one O(8) atom. The C(17)-O(7) bond length is 1.24 Å. The C(17)-O(8) bond length is 1.28 Å. In the eighteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(10), and one O(9) atom. The C(18)-O(10) bond length is 1.28 Å. The C(18)-O(9) bond length is 1.23 Å. 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(9) 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 O(11) atom. The H(5)-O(11) bond length is 0.85 Å. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(11) atom. The H(6)-O(11) bond length is 0.85 Å. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(12) atom. The H(7)-O(12) bond length is 0.85 Å. In the eighth H site, H(8) is bonded in a single-bond geometry to one O(12) atom. The H(8)-O(12) bond length is 0.85 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one C(6) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(13) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(15) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(15) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(16) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one C(16) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one C(17) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one C(17) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one C(18) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Co(3) and one C(18) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to two equivalent Co(1), one H(5), and one H(6) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Co(2), one Co(3), one H(7), and one H(8) atom. Linkers: 4 [O]C(=O)c1ccc(C([O])=O)c2c1C(=O)c1c(C([O])=O)ccc(C([O])=O)c1C2=O. Metal clusters: 8 [Co]. The MOF has largest included sphere 4.51 A, density 1.31 g/cm3, surface area 3860.57 m2/g, accessible volume 0.39 cm3/g

LUXFUG_clean

Co7C30H6(NO2)12 crystallizes in the cubic Fm-3 space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted octahedral geometry to three equivalent N(1) and three equivalent O(1) atoms. All Co(1)-N(1) bond lengths are 2.07 Å. All Co(1)-O(1) bond lengths are 2.14 Å. In the second Co site, Co(2) is bonded in a square co-planar geometry to four equivalent O(2) atoms. All Co(2)-O(2) bond lengths are 2.06 Å. There are three inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one N(1) atom. 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 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 1.26 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to two equivalent N(1) and one H(1) atom. Both C(3)-N(1) bond lengths are 1.34 Å. The C(3)-H(1) bond length is 0.95 Å. N(1) is bonded in a distorted trigonal planar geometry to one Co(1), one C(1), and one C(3) atom. H(1) is bonded in a single-bond geometry to one C(3) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Co(1) and one C(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Co(2) and one C(2) atom. Linkers: 23 [O]C(=O)C1=C(C([O])=O)N=C[N]1 ,25 [O]C(=O)[C]1N=CN=C1C([O])=O. Metal clusters: 56 [Co]. The MOF has largest included sphere 13.70 A, density 1.01 g/cm3, surface area 3065.03 m2/g, accessible volume 0.64 cm3/g

WIHVEP_clean

Mn(HCOO)2 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(9) atom to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 67-68°. The Mn(1)-O(1) bond length is 2.20 Å. The Mn(1)-O(11) bond length is 2.17 Å. The Mn(1)-O(3) bond length is 2.20 Å. The Mn(1)-O(5) bond length is 2.19 Å. The Mn(1)-O(7) bond length is 2.18 Å. The Mn(1)-O(9) bond length is 2.14 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(12), one O(2), one O(3), one O(5), and one O(7) atom to form edge-sharing MnO6 octahedra. The Mn(2)-O(1) bond length is 2.22 Å. The Mn(2)-O(12) bond length is 2.12 Å. The Mn(2)-O(2) bond length is 2.12 Å. The Mn(2)-O(3) bond length is 2.17 Å. The Mn(2)-O(5) bond length is 2.19 Å. The Mn(2)-O(7) bond length is 2.22 Å. In the third Mn site, Mn(3) is bonded to two equivalent O(4), two equivalent O(6), and two equivalent O(9) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 67°. Both Mn(3)-O(4) bond lengths are 2.15 Å. Both Mn(3)-O(6) bond lengths are 2.16 Å. Both Mn(3)-O(9) bond lengths are 2.23 Å. In the fourth Mn site, Mn(4) is bonded to two equivalent O(10), two equivalent O(11), and two equivalent O(8) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 68°. Both Mn(4)-O(10) bond lengths are 2.17 Å. Both Mn(4)-O(11) bond lengths are 2.21 Å. Both Mn(4)-O(8) bond lengths are 2.15 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 0.98 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(3), and one O(4) atom. The C(2)-H(2) bond length is 0.98 Å. The C(2)-O(3) bond length is 1.27 Å. The C(2)-O(4) bond length is 1.23 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one H(3), one O(5), and one O(6) atom. The C(3)-H(3) bond length is 1.01 Å. The C(3)-O(5) bond length is 1.27 Å. The C(3)-O(6) bond length is 1.24 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one H(4), one O(7), and one O(8) atom. The C(4)-H(4) bond length is 1.02 Å. The C(4)-O(7) bond length is 1.27 Å. The C(4)-O(8) 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(10), and one O(9) atom. The C(5)-H(5) bond length is 0.95 Å. The C(5)-O(10) bond length is 1.23 Å. The C(5)-O(9) bond length is 1.28 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one H(6), one O(11), and one O(12) atom. The C(6)-H(6) bond length is 0.88 Å. The C(6)-O(11) bond length is 1.27 Å. The C(6)-O(12) bond length is 1.23 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(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Mn(2) and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Mn(3) and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one C(3) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Mn(3) and one C(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one C(4) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Mn(4) and one C(4) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Mn(1), one Mn(3), and one C(5) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Mn(4) and one C(5) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Mn(1), one Mn(4), and one C(6) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Mn(2) and one C(6) atom. Linkers: 24 [O]C=O. Metal clusters: 12 [Mn]. The MOF has largest included sphere 4.99 A, density 1.61 g/cm3, surface area 2792.40 m2/g, accessible volume 0.33 cm3/g

WAGLEY_clean

CdC18H18S(N3O2)2 crystallizes in the triclinic P-1 space group. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to two equivalent N(1), two equivalent N(5), and two equivalent O(1) atoms to form CdN4O2 octahedra that share corners with two equivalent S(1)O4 tetrahedra. Both Cd(1)-N(1) bond lengths are 2.33 Å. Both Cd(1)-N(5) bond lengths are 2.32 Å. Both Cd(1)-O(1) bond lengths are 2.34 Å. In the second Cd site, Cd(2) is bonded in a square co-planar geometry to two equivalent N(3) and two equivalent O(3) atoms. Both Cd(2)-N(3) bond lengths are 2.24 Å. Both Cd(2)-O(3) bond lengths are 2.29 Å. There are eighteen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(7) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-C(6) bond length is 1.40 Å. The C(1)-C(7) bond length is 1.51 Å. In the second C site, C(2) is bonded in a single-bond geometry to one C(1), one C(3), and one H(1) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(8) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-C(8) bond length is 1.50 Å. In the fourth C site, C(4) is bonded in a single-bond geometry to one C(3), one C(5), and one H(2) atom. The C(4)-C(5) bond length is 1.39 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(4), one C(6), and one C(9) atom. The C(5)-C(6) bond length is 1.40 Å. The C(5)-C(9) bond length is 1.51 Å. In the sixth C site, C(6) is bonded in a single-bond geometry to one C(1), 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 3-coordinate geometry to one C(1); one N(2); and two equivalent H(4,5) atoms. The C(7)-N(2) bond length is 1.47 Å. Both C(7)-H(4,5) bond lengths are 0.97 Å. In the eighth C site, C(8) is bonded in a 3-coordinate geometry to one C(3); one N(4); and two equivalent H(6,7) atoms. The C(8)-N(4) bond length is 1.47 Å. Both C(8)-H(6,7) bond lengths are 0.97 Å. In the ninth C site, C(9) is bonded in a 3-coordinate geometry to one C(5); one N(6); and two equivalent H(8,9) atoms. The C(9)-N(6) bond length is 1.47 Å. Both C(9)-H(8,9) bond lengths are 0.97 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(11), one N(2), and one H(10) atom. The C(10)-C(11) bond length is 1.36 Å. The C(10)-N(2) bond length is 1.37 Å. The C(10)-H(10) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(10), one N(1), and one H(11) atom. The C(11)-N(1) bond length is 1.38 Å. The C(11)-H(11) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(12) atom. The C(12)-N(1) bond length is 1.32 Å. The C(12)-N(2) bond length is 1.35 Å. The C(12)-H(12) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(14), one N(4), and one H(13) atom. The C(13)-C(14) bond length is 1.37 Å. The C(13)-N(4) bond length is 1.37 Å. The C(13)-H(13) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a distorted trigonal planar geometry to one C(13), one N(3), and one H(14) atom. The C(14)-N(3) bond length is 1.37 Å. The C(14)-H(14) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(15) atom. The C(15)-N(3) bond length is 1.31 Å. The C(15)-N(4) bond length is 1.35 Å. The C(15)-H(15) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(16) atom. The C(16)-N(5) bond length is 1.36 Å. The C(16)-H(16) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(17) atom. The C(17)-N(6) bond length is 1.35 Å. The C(17)-H(17) bond length is 0.93 Å. In the eighteenth C site, C(18) is bonded in a trigonal planar geometry to one N(5), one N(6), and one H(18) atom. The C(18)-N(5) bond length is 1.31 Å. The C(18)-N(6) bond length is 1.34 Å. The C(18)-H(18) bond length is 0.93 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(11), and one C(12) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(7) 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(15) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(8) atom. In the fifth N site, N(5) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(16), and one C(18) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one C(17), one C(18), and one C(9) atom. There are fifteen 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(4,5) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(6,7) is bonded in a single-bond geometry to one C(8) atom. In the sixth H site, H(8,9) is bonded in a single-bond geometry to one C(9) atom. In the seventh H site, H(10) is bonded in a single-bond geometry to one C(10) atom. In the eighth H site, H(11) is bonded in a single-bond geometry to one C(11) atom. In the ninth H site, H(12) is bonded in a single-bond geometry to one C(12) atom. In the tenth H site, H(13) is bonded in a single-bond geometry to one C(13) atom. In the eleventh H site, H(14) is bonded in a single-bond geometry to one C(14) atom. In the twelfth H site, H(15) is bonded in a single-bond geometry to one C(15) atom. In the thirteenth H site, H(16) is bonded in a single-bond geometry to one C(16) atom. In the fourteenth H site, H(17) is bonded in a single-bond geometry to one C(17) atom. In the fifteenth H site, H(18) is bonded in a single-bond geometry to one C(18) atom. S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 tetrahedra that share a cornercorner with one Cd(1)N4O2 octahedra. The corner-sharing octahedral tilt angles are 35°. The S(1)-O(1) bond length is 1.45 Å. The S(1)-O(2) bond length is 1.46 Å. The S(1)-O(3) bond length is 1.46 Å. The S(1)-O(4) bond length is 1.45 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Cd(1) and one S(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one S(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cd(2) and one S(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one S(1) atom. Linkers: 2 c1cn(Cc2cc(Cn3ccnc3)cc(Cn3ccnc3)c2)cn1. Metal clusters: 2 [Cd]. The MOF has largest included sphere 4.63 A, density 1.54 g/cm3, surface area 4378.64 m2/g, accessible volume 0.23 cm3/g

HAJMIQ_clean

CuH2(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 1.96 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 1.40 Å. The C(3)-H(1) bond length is 0.93 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 1.49 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 1.26 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 Cu(1) and one C(1) atom. Linkers: 32 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. 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 13.25 A, density 0.87 g/cm3, surface area 3203.99 m2/g, accessible volume 0.88 cm3/g

MAKGEN_clean

SmC18N3H8O8 crystallizes in the orthorhombic Fdd2 space group. Sm(1) is bonded in a distorted pentagonal planar geometry to one O(2), one O(3), one O(5), one O(6), and one O(7) atom. The Sm(1)-O(2) bond length is 2.48 Å. The Sm(1)-O(3) bond length is 2.32 Å. The Sm(1)-O(5) bond length is 2.53 Å. The Sm(1)-O(6) bond length is 2.31 Å. The Sm(1)-O(7) bond length is 2.33 Å. There are eighteen inequivalent C sites. In the first C site, C(8) is bonded in a distorted single-bond geometry to one C(16), one C(18), and one H(3) atom. The C(8)-C(16) bond length is 1.41 Å. The C(8)-C(18) bond length is 1.37 Å. The C(8)-H(3) bond length is 0.95 Å. In the second C site, C(9) is bonded in a distorted single-bond geometry to one C(1), one C(12), and one H(4) atom. The C(9)-C(1) bond length is 1.38 Å. The C(9)-C(12) bond length is 1.39 Å. The C(9)-H(4) bond length is 0.95 Å. In the third C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(6), and one O(7) atom. The C(10)-C(1) bond length is 1.50 Å. The C(10)-O(6) bond length is 1.23 Å. The C(10)-O(7) bond length is 1.30 Å. In the fourth 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 1.38 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 fifth C site, C(4) is bonded in a trigonal planar geometry to one C(13), one C(3), and one C(7) atom. The C(4)-C(13) bond length is 1.47 Å. The C(4)-C(7) bond length is 1.37 Å. In the sixth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(16), one O(3), and one O(8) atom. The C(5)-C(16) bond length is 1.50 Å. The C(5)-O(3) bond length is 1.27 Å. The C(5)-O(8) bond length is 1.23 Å. In the seventh C site, C(6) is bonded in a distorted trigonal planar geometry to one C(18), one N(1), and one N(2) atom. The C(6)-C(18) bond length is 1.48 Å. The C(6)-N(1) bond length is 1.38 Å. The C(6)-N(2) bond length is 1.31 Å. In the eighth C site, C(7) is bonded in a distorted single-bond geometry to one C(12), one C(4), and one H(2) atom. The C(7)-C(12) bond length is 1.43 Å. The C(7)-H(2) bond length is 0.95 Å. In the ninth C site, C(11) is bonded in a distorted single-bond geometry to one C(15), one C(18), and one H(5) atom. The C(11)-C(15) bond length is 1.37 Å. The C(11)-C(18) bond length is 1.40 Å. The C(11)-H(5) bond length is 0.95 Å. In the tenth C site, C(12) is bonded in a trigonal planar geometry to one C(2), one C(7), and one C(9) atom. The C(12)-C(2) bond length is 1.43 Å. In the eleventh C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(1), and one O(4) atom. The C(13)-O(1) bond length is 1.28 Å. The C(13)-O(4) bond length is 1.21 Å. In the twelfth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(15), one O(2), and one O(5) atom. The C(14)-C(15) bond length is 1.52 Å. The C(14)-O(2) bond length is 1.25 Å. The C(14)-O(5) bond length is 1.23 Å. In the thirteenth C site, C(15) is bonded in a trigonal planar geometry to one C(11), one C(14), and one C(17) atom. The C(15)-C(17) bond length is 1.43 Å. In the fourteenth C site, C(16) is bonded in a trigonal planar geometry to one C(17), one C(5), and one C(8) atom. The C(16)-C(17) bond length is 1.36 Å. In the fifteenth C site, C(17) is bonded in a distorted single-bond geometry to one C(15), one C(16), and one H(6) atom. The C(17)-H(6) bond length is 0.95 Å. In the sixteenth C site, C(18) is bonded in a trigonal planar geometry to one C(11), one C(6), and one C(8) atom. In the seventeenth C site, C(1) is bonded in a trigonal planar geometry to one C(10), one C(3), and one C(9) atom. In the eighteenth C site, C(2) is bonded in a distorted trigonal planar geometry to one C(12), one N(1), and one N(3) atom. The C(2)-N(1) bond length is 1.38 Å. The C(2)-N(3) bond length is 1.32 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a water-like geometry to one C(2) and one C(6) atom. In the second N site, N(2) is bonded in a distorted bent 120 degrees geometry to one C(6), one N(3), and one H(8) atom. The N(2)-N(3) bond length is 1.36 Å. The N(2)-H(8) bond length is 0.88 Å. In the third N site, N(3) is bonded in a distorted water-like geometry to one C(2) and one N(2) atom. 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(7) 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(9) 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(17) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(1) atom. The H(7)-O(1) bond length is 0.84 Å. In the eighth H site, H(8) is bonded in a single-bond geometry to one N(2) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one C(13) and one H(7) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Sm(1) and one C(14) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Sm(1) and one C(5) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(13) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Sm(1) and one C(14) atom. In the sixth O site, O(6) is bonded in a distorted linear geometry to one Sm(1) and one C(10) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Sm(1) and one C(10) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one C(5) atom. Linkers: 12 [O]C(=O)c1cc([C]2N=C(c3cc(C([O])=O)cc(C(=O)O)c3)[N]N2)cc(C([O])=O)c1 ,1 [O][C]c1cc(C([O])=O)cc(-c2nc(-c3cc(C([O])=O)cc(C(=O)O)c3)n[nH]2)c1 ,2 [O][C]c1cc([C]2N=C(c3cc(C([O])=O)cc(C(=O)O)c3)[N]N2)cc(C([O])=O)c1 ,1 [O]C(=O)c1cc(C(=O)O)cc(-c2n[nH]c(-c3cc(C([O])=O)cc(C([O])=O)c3)n2)c1. Metal clusters: 8 O=[C]O[Sm]12(O[C]O1)O[C]O[Sm]1(O[C]=O)(O[C]O1)O[C]O2. The MOF has largest included sphere 4.02 A, density 1.80 g/cm3, surface area 3356.80 m2/g, accessible volume 0.14 cm3/g

VARHON_clean

Co(C13N3)2 crystallizes in the tetragonal P4/ncc space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in an octahedral geometry to one N(3), one N(4), and four equivalent N(1) atoms. The Co(1)-N(3) bond length is 2.11 Å. The Co(1)-N(4) bond length is 2.12 Å. All Co(1)-N(1) bond lengths are 2.14 Å. In the second Co site, Co(2) is bonded in an octahedral geometry to two equivalent N(5) and four equivalent N(2) atoms. Both Co(2)-N(5) bond lengths are 2.12 Å. All Co(2)-N(2) bond lengths are 2.13 Å. There are fifteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(2) and one N(1) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-N(1) bond length is 1.14 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 1.41 Å. The C(2)-C(4) bond length is 1.47 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one N(2) atom. The C(3)-N(2) bond length is 1.14 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 1.38 Å. In the fifth C site, C(5) is bonded in a bent 120 degrees geometry to one C(4) and one C(6) atom. The C(5)-C(6) bond length is 1.38 Å. In the sixth C site, C(6) is bonded in a bent 120 degrees geometry to one C(4) and one C(5) atom. In the seventh C site, C(7) is bonded in a single-bond geometry to one C(8) and one N(3) atom. The C(7)-C(8) bond length is 1.39 Å. The C(7)-N(3) bond length is 1.35 Å. In the eighth C site, C(8) is bonded in a 4-coordinate geometry to one C(13), one C(7), and two equivalent C(8) atoms. The C(8)-C(13) bond length is 1.41 Å. Both C(8)-C(8) bond lengths are 1.68 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(14) atom. The C(9)-C(14) bond length is 1.40 Å. In the tenth C site, C(10) is bonded in a single-bond geometry to one N(4) atom. The C(10)-N(4) bond length is 1.34 Å. In the eleventh C site, C(11) is bonded in a single-bond geometry to one C(12) and one N(5) atom. The C(11)-C(12) bond length is 1.37 Å. The C(11)-N(5) bond length is 1.35 Å. In the twelfth C site, C(12) is bonded in a bent 120 degrees geometry to one C(11) and one C(15) atom. The C(12)-C(15) bond length is 1.39 Å. In the thirteenth C site, C(13) is bonded in a 5-coordinate geometry to one C(14) and four equivalent C(8) atoms. The C(13)-C(14) bond length is 1.46 Å. In the fourteenth C site, C(14) is bonded in a 5-coordinate geometry to one C(13) and four equivalent C(9) atoms. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(15) and two equivalent C(12) atoms. The C(15)-C(15) bond length is 1.49 Å. There are five inequivalent N sites. In the first N site, N(5) is bonded in a trigonal planar geometry to one Co(2) and two equivalent C(11) atoms. In the second N site, N(1) is bonded in a linear geometry to one Co(1) and one C(1) atom. In the third N site, N(2) is bonded in a bent 150 degrees geometry to one Co(2) and one C(3) atom. In the fourth N site, N(3) is bonded in a 5-coordinate geometry to one Co(1) and four equivalent C(7) atoms. In the fifth N site, N(4) is bonded in a 5-coordinate geometry to one Co(1) and four equivalent C(10) atoms. Linkers: 2 [C@@]123[C@]45[C@]62[C@]21[C@]34[C@]13[C@]45[C@]56[C@]21[N@]345.[C@@]123[C@]45[C@]62[C@]21[C@]34[C@]13[C@]45[C@]56[C@]21[N@@]345 ,4 [c]1[c]c(-c2[c][c]n[c][c]2)[c][c]n1 ,1 [C@@]123[C@]45[C@]62[C@]21[C@]34[C@]13[C@]45[C@]56[C@]21[N@@]345.[C@@]123[C@]45[C@]62[C@]21[C@]34[C@]13[C@]45[C@]56[C@]21[N@@]345 ,1 [C@@]123[C@]45[C@]62[C@]21[C@]34[C@]13[C@]45[C@]56[C@]21[N@]345.[C@@]123[C@]45[C@]62[C@]21[C@]34[C@]13[C@]45[C@]56[C@]21[N@]345. Metal clusters: 8 [Co]. The MOF has largest included sphere 6.75 A, density 0.89 g/cm3, surface area 4362.83 m2/g, accessible volume 0.63 cm3/g

QOQDAD_clean

Co3C18H10(NO3)4(CH2)6(C2NH2O)6 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of six 02329_fluka molecules, two trimethyl isocyanurate molecules, and one Co3C18H10(NO3)4 cluster. In the Co3C18H10(NO3)4 cluster, there are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 5-coordinate geometry to one N(2), one O(1), one O(2), one O(3), and one O(4) atom. The Co(1)-N(2) bond length is 2.01 Å. The Co(1)-O(1) bond length is 1.96 Å. The Co(1)-O(2) bond length is 2.47 Å. The Co(1)-O(3) bond length is 2.01 Å. The Co(1)-O(4) bond length is 1.95 Å. In the second Co site, Co(2) is bonded in an octahedral geometry to two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms. Both Co(2)-O(3) bond lengths are 2.15 Å. Both Co(2)-O(5) bond lengths are 2.10 Å. Both Co(2)-O(6) bond lengths are 2.10 Å. There are nine inequivalent C sites. In the first C site, C(4) is bonded in a single-bond geometry to one C(5) and one H(1) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-H(1) bond length is 0.93 Å. In the second C site, C(5) is bonded in a distorted trigonal planar geometry to one C(12), one C(4), and one N(1) atom. The C(5)-C(12) bond length is 1.39 Å. The C(5)-N(1) bond length is 1.43 Å. In the third 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 1.26 Å. In the fourth C site, C(7) is bonded in a 3-coordinate geometry to one C(9), one N(2), and one H(2) atom. The C(7)-C(9) bond length is 1.35 Å. The C(7)-N(2) bond length is 1.38 Å. The C(7)-H(2) bond length is 0.93 Å. In the fifth C site, C(9) is bonded in a 2-coordinate geometry to one C(7), one N(1), and one H(5) atom. The C(9)-N(1) bond length is 1.38 Å. The C(9)-H(5) bond length is 0.93 Å. In the sixth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one O(2) and one O(3) atom. The C(11)-O(2) bond length is 1.23 Å. The C(11)-O(3) bond length is 1.30 Å. In the seventh C site, C(12) is bonded in a distorted single-bond geometry to one C(5) and one H(8) atom. The C(12)-H(8) bond length is 0.93 Å. In the eighth C site, C(13) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(9) atom. The C(13)-N(1) bond length is 1.35 Å. The C(13)-N(2) bond length is 1.31 Å. The C(13)-H(9) bond length is 0.93 Å. In the ninth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(6) atom. The C(17)-O(1) bond length is 1.27 Å. The C(17)-O(6) 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(13), one C(5), and one C(9) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Co(1), one C(13), and one C(7) atom. There are five 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(7) atom. In the third H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the fourth H site, H(8) is bonded in a single-bond geometry to one C(12) atom. In the fifth H site, H(9) is bonded in a single-bond geometry to one C(13) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Co(1) and one C(17) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Co(1) and one C(11) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Co(1), one Co(2), and one C(11) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Co(1) and one C(6) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Co(2) and one C(6) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Co(2) and one C(17) atom. Linkers: 1 c1cn(-c2ccc(-n3ccnc3)cc2)cn1 ,2 [O]C(=O)CCn1c(=O)n(CCC([O])=O)c(=O)n(CCC([O])=O)c1=O. Metal clusters: 1 O=[C]O[Co]1O[C]O[Co]2(O[C]O1)O[C]O[Co](O[C]=O)O[C]O2. RCSR code: kgd. The MOF has largest included sphere 5.00 A, density 1.38 g/cm3, surface area 4098.29 m2/g, accessible volume 0.30 cm3/g

NAVLIG_clean

CuH8(C2N)4CuH20(C6N)4(C4H3)4 is Indium-derived structured and crystallizes in the tetragonal I-4 space group. The structure is zero-dimensional and consists of eight isobutylene molecules, two CuH20(C6N)4 clusters, and two CuH8(C2N)4 clusters. In each CuH20(C6N)4 cluster, Cu(2) is bonded in a tetrahedral geometry to four equivalent N(2) atoms. All Cu(2)-N(2) bond lengths are 2.00 Å. There are six 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(6) atom. The C(7)-C(8) bond length is 1.47 Å. The C(7)-H(6) bond length is 0.93 Å. In the second C site, C(8) is bonded in a trigonal planar geometry to one C(12), one C(7), and one C(9) atom. The C(8)-C(12) bond length is 1.34 Å. The C(8)-C(9) bond length is 1.36 Å. In the third C site, C(9) is bonded in a distorted single-bond geometry to one C(10), one C(8), and one H(7) atom. The C(9)-C(10) bond length is 1.37 Å. The C(9)-H(7) bond length is 0.93 Å. In the fourth C site, C(10) is bonded in a 3-coordinate geometry to one C(9), one N(2), and one H(8) atom. The C(10)-N(2) bond length is 1.36 Å. The C(10)-H(8) bond length is 0.93 Å. In the fifth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(9) atom. The C(11)-N(2) bond length is 1.33 Å. The C(11)-H(9) bond length is 0.93 Å. In the sixth C site, C(12) is bonded in a distorted single-bond geometry to one C(8) and one H(10) atom. The C(12)-H(10) bond length is 0.93 Å. N(2) is bonded in a trigonal planar geometry to one Cu(2), one C(10), and one C(11) atom. There are five inequivalent H sites. In the first H site, H(6) is bonded in a single-bond geometry to one C(7) atom. In the second H site, H(7) is bonded in a single-bond geometry to one C(9) atom. In the third H site, H(8) is bonded in a single-bond geometry to one C(10) atom. In the fourth H site, H(9) is bonded in a single-bond geometry to one C(11) atom. In the fifth H site, H(10) is bonded in a single-bond geometry to one C(12) atom. In each CuH8(C2N)4 cluster, Cu(1) is bonded in a tetrahedral geometry to four equivalent N(1) atoms. All Cu(1)-N(1) bond lengths are 2.05 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(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 0.93 Å. In the second 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 1.28 Å. The C(5)-H(4) bond length is 0.93 Å. N(1) is bonded in a trigonal planar geometry to one Cu(1), one C(1), and one C(5) atom. 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(4) is bonded in a single-bond geometry to one C(5) atom. Linkers: 2 C(=C/c1ccncc1)\c1ccncc1 ,2 [C]1=C[CH]N([Cu](N2[CH]C=[C]C=C2)(N2[CH]C=C(/C=C/c3ccncc3)C=C2)N2[CH]C=C(/C=C/c3ccncc3)C=C2)C=C1 ,1 [CH]1C=C(/C=C/c2ccncc2)C=CN1[Cu](N1[CH]C=C(/C=C/c2ccncc2)C=C1)(N1[CH]C=C(/C=C/c2ccncc2)C=C1)N1[CH]C=C(/C=C/c2ccncc2)C=C1. Metal clusters: 3 [Cu]. The MOF has largest included sphere 4.07 A, density 1.16 g/cm3, surface area 5565.51 m2/g, accessible volume 0.32 cm3/g

XIPBII_clean

Nd2Co3C24(NO4)6(CH)18 crystallizes in the hexagonal P6/mcc space group. The structure consists of thirty-six 02329_fluka molecules inside a Nd2Co3C24(NO4)6 framework. In the Nd2Co3C24(NO4)6 framework, Nd(1) is bonded in a 9-coordinate geometry to three equivalent N(1) and six equivalent O(1) atoms. All Nd(1)-N(1) bond lengths are 2.56 Å. All Nd(1)-O(1) bond lengths are 2.48 Å. Co(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. All Co(1)-O(2) bond lengths are 2.08 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 1.28 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one N(1) atom. The C(2)-N(1) bond length is 1.34 Å. N(1) is bonded in a distorted trigonal planar geometry to one Nd(1) and two equivalent C(2) atoms. There are two 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 distorted bent 120 degrees geometry to one Co(1) and one C(1) atom. Linkers: 12 [O]C(=O)c1cccc(C([O])=O)n1. Metal clusters: 4 [Nd] ,6 [Co]. The MOF has largest included sphere 7.09 A, density 1.53 g/cm3, surface area 3269.53 m2/g, accessible volume 0.28 cm3/g

KIFWUT_clean

Co3C24H16S(NO3)4(CH)8(C4NH3)4(C2O)2 is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of thirty-two 02329_fluka molecules, eight dimethyl ether molecules, eight C4NH3 clusters, and four Co3C24H16S(NO3)4 clusters. In each C4NH3 cluster, there are eight inequivalent C sites. In the first C site, C(16) is bonded in a distorted single-bond geometry to one C(17) and one H(10,11) atom. The C(16)-C(17) bond length is 1.39 Å. The C(16)-H(10,11) bond length is 0.93 Å. In the second C site, C(17) is bonded in a trigonal planar geometry to one C(16), one C(18), and one C(20) atom. The C(17)-C(18) bond length is 1.39 Å. The C(17)-C(20) bond length is 1.46 Å. In the third C site, C(18) is bonded in a distorted single-bond geometry to one C(17) and one H(10,11) atom. The C(18)-H(10,11) bond length is 0.93 Å. In the fourth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one C(17), one N(2), and one H(13) atom. The C(20)-N(2) bond length is 1.27 Å. The C(20)-H(13) bond length is 0.93 Å. In the fifth C site, C(21) is bonded in a distorted bent 120 degrees geometry to one C(22), one N(3), and one H(14) atom. The C(21)-C(22) bond length is 1.48 Å. The C(21)-N(3) bond length is 1.26 Å. The C(21)-H(14) bond length is 0.93 Å. In the sixth C site, C(22) is bonded in a trigonal planar geometry to one C(21), one C(23), and one C(24) atom. The C(22)-C(23) bond length is 1.37 Å. The C(22)-C(24) bond length is 1.36 Å. In the seventh C site, C(23) is bonded in a distorted single-bond geometry to one C(22) and one H(15) atom. The C(23)-H(15) bond length is 0.93 Å. In the eighth C site, C(24) is bonded in a distorted single-bond geometry to one C(22) and one H(16) atom. The C(24)-H(16) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(2) is bonded in a distorted water-like geometry to one C(20) and one N(3) atom. The N(2)-N(3) bond length is 1.41 Å. In the second N site, N(3) is bonded in a distorted bent 120 degrees geometry to one C(21) and one N(2) atom. There are five inequivalent H sites. In the first H site, H(10,11) is bonded in a single-bond geometry to one C(16) atom. In the second H site, H(13) is bonded in a single-bond geometry to one C(20) atom. In the third H site, H(14) is bonded in a single-bond geometry to one C(21) atom. In the fourth H site, H(15) is bonded in a single-bond geometry to one C(23) atom. In the fifth H site, H(16) is bonded in a single-bond geometry to one C(24) atom. In each Co3C24H16S(NO3)4 cluster, there are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a rectangular see-saw-like geometry to one N(1), one O(1), one O(4), and one O(7) atom. The Co(1)-N(1) bond length is 2.15 Å. The Co(1)-O(1) bond length is 2.06 Å. The Co(1)-O(4) bond length is 2.13 Å. The Co(1)-O(7) bond length is 2.07 Å. In the second Co site, Co(2) is bonded to two equivalent N(4), two equivalent O(4), and two equivalent O(6) atoms to form CoN2O4 octahedra that share an edgeedge with one S(1)O4 tetrahedra. Both Co(2)-N(4) bond lengths are 2.18 Å. Both Co(2)-O(4) bond lengths are 2.20 Å. Both Co(2)-O(6) bond lengths are 2.00 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(6), and one O(7) atom. The C(1)-C(2) bond length is 1.49 Å. The C(1)-O(6) bond length is 1.26 Å. The C(1)-O(7) 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 1.39 Å. The C(2)-C(6) 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) and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(6) is bonded in a distorted single-bond geometry to one C(2) and one H(4) atom. The C(6)-H(4) bond length is 0.93 Å. In the fifth C site, C(10) is bonded in a single-bond geometry to one C(11) and one H(6) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-H(6) bond length is 0.93 Å. In the sixth C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(14) atom. The C(11)-C(12) bond length is 1.38 Å. The C(11)-C(14) bond length is 1.50 Å. In the seventh C site, C(12) is bonded in a distorted single-bond geometry to one C(11) and one H(7) atom. The C(12)-H(7) bond length is 0.93 Å. In the eighth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(1), and one O(2) atom. The C(14)-O(1) bond length is 1.25 Å. The C(14)-O(2) bond length is 1.25 Å. In the ninth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(9) atom. The C(15)-N(1) bond length is 1.35 Å. The C(15)-H(9) bond length is 0.93 Å. In the tenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(12) atom. The C(19)-N(1) bond length is 1.33 Å. The C(19)-H(12) bond length is 0.93 Å. In the eleventh C site, C(25) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(17) atom. The C(25)-N(4) bond length is 1.33 Å. The C(25)-H(17) bond length is 0.93 Å. In the twelfth C site, C(26) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(18) atom. The C(26)-N(4) bond length is 1.32 Å. The C(26)-H(18) 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 Co(1), one C(15), and one C(19) atom. In the second N site, N(4) is bonded in a trigonal planar geometry to one Co(2), one C(25), and one C(26) atom. 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(4) 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(9) is bonded in a single-bond geometry to one C(15) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(12) 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(17) is bonded in a single-bond geometry to one C(25) atom. In the eighth H site, H(18) is bonded in a single-bond geometry to one C(26) atom. S(1) is bonded to two equivalent O(4) and two equivalent O(5) atoms to form SO4 tetrahedra that share an edgeedge with one Co(2)N2O4 octahedra. Both S(1)-O(4) bond lengths are 1.51 Å. Both S(1)-O(5) bond lengths are 1.44 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(14) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(14) atom. In the third O site, O(4) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one S(1) atom. In the fourth O site, O(6) is bonded in a bent 150 degrees geometry to one Co(2) and one C(1) 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(7) is bonded in a distorted bent 150 degrees geometry to one Co(1) and one C(1) atom. Linkers: 4 [O]C(=O)c1ccc(Oc2ccc(C([O])=O)cc2)cc1 ,4 [CH]([N][N][CH]c1ccncc1)c1ccncc1. Metal clusters: 2 [O]S1([O])O[Co](O[C]=O)O[C]O[Co]O[C]O[Co](O[C]=O)O1. The MOF has largest included sphere 5.21 A, density 1.39 g/cm3, surface area 4601.19 m2/g, accessible volume 0.25 cm3/g

WOHSIV_clean

NaCu2C26N6H15O5(CH)12 crystallizes in the orthorhombic P2_12_12_1 space group. The structure consists of forty-eight 02329_fluka molecules inside a NaCu2C26N6H15O5 framework. In the NaCu2C26N6H15O5 framework, Na(1) is bonded in a tetrahedral geometry to one O(2), one O(3), one O(4), and one O(5) atom. The Na(1)-O(2) bond length is 2.33 Å. The Na(1)-O(3) bond length is 2.39 Å. The Na(1)-O(4) bond length is 2.26 Å. The Na(1)-O(5) bond length is 2.22 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to one N(1), one N(2), one N(3), and one O(1) atom. The Cu(1)-N(1) bond length is 2.02 Å. The Cu(1)-N(2) bond length is 1.91 Å. The Cu(1)-N(3) bond length is 2.03 Å. The Cu(1)-O(1) bond length is 1.90 Å. In the second Cu site, Cu(2) is bonded in a distorted square co-planar geometry to one N(4), one N(5), one N(6), and one O(1) atom. The Cu(2)-N(4) bond length is 2.04 Å. The Cu(2)-N(5) bond length is 1.93 Å. The Cu(2)-N(6) bond length is 2.01 Å. The Cu(2)-O(1) bond length is 1.88 Å. There are twenty-six inequivalent C sites. In the first C site, C(9) is bonded in a distorted single-bond geometry to one C(8) and one H(7) atom. The C(9)-C(8) bond length is 1.43 Å. The C(9)-H(7) bond length is 0.98 Å. In the second C site, C(11) is bonded in a distorted single-bond geometry to one C(12) and one H(9) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-H(9) bond length is 0.99 Å. In the third C site, C(12) is bonded in a distorted single-bond geometry to one C(11), one C(13), and one N(2) atom. The C(12)-C(13) bond length is 1.50 Å. The C(12)-N(2) bond length is 1.34 Å. In the fourth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(12), one N(3), and one O(3) atom. The C(13)-N(3) bond length is 1.34 Å. The C(13)-O(3) bond length is 1.24 Å. In the fifth C site, C(14) is bonded in a distorted trigonal planar geometry to one C(15), one C(19), and one N(3) atom. The C(14)-C(15) bond length is 1.36 Å. The C(14)-C(19) bond length is 1.40 Å. The C(14)-N(3) bond length is 1.43 Å. In the sixth C site, C(15) is bonded in a distorted single-bond geometry to one C(14), one C(16), and one H(10) atom. The C(15)-C(16) bond length is 1.36 Å. The C(15)-H(10) bond length is 0.97 Å. In the seventh C site, C(16) is bonded in a distorted trigonal planar geometry to one C(15), one C(17), and one H(11) atom. The C(16)-C(17) bond length is 1.38 Å. The C(16)-H(11) bond length is 1.01 Å. In the eighth C site, C(17) is bonded in a distorted single-bond geometry to one C(16) and one H(12) atom. The C(17)-H(12) bond length is 0.98 Å. In the ninth C site, C(19) is bonded in a distorted single-bond geometry to one C(14) and one H(14) atom. The C(19)-H(14) bond length is 0.96 Å. In the tenth C site, C(20) is bonded in a distorted trigonal planar geometry to one C(21), one C(25), and one N(4) atom. The C(20)-C(21) bond length is 1.38 Å. The C(20)-C(25) bond length is 1.37 Å. The C(20)-N(4) bond length is 1.44 Å. In the eleventh C site, C(21) is bonded in a distorted single-bond geometry to one C(20) and one H(18) atom. The C(21)-H(18) bond length is 1.03 Å. In the twelfth C site, C(25) is bonded in a distorted single-bond geometry to one C(20) and one H(22) atom. The C(25)-H(22) bond length is 0.99 Å. In the thirteenth C site, C(26) is bonded in a 2-coordinate geometry to one C(27), one N(4), and one O(4) atom. The C(26)-C(27) bond length is 1.56 Å. The C(26)-N(4) bond length is 1.30 Å. The C(26)-O(4) bond length is 1.22 Å. In the fourteenth C site, C(27) is bonded in a distorted single-bond geometry to one C(26), one C(28), and one N(5) atom. The C(27)-C(28) bond length is 1.33 Å. The C(27)-N(5) bond length is 1.35 Å. In the fifteenth C site, C(28) is bonded in a distorted single-bond geometry to one C(27) and one H(15) atom. The C(28)-H(15) bond length is 1.03 Å. In the sixteenth C site, C(30) is bonded in a distorted single-bond geometry to one C(31) and one H(17) atom. The C(30)-C(31) bond length is 1.33 Å. The C(30)-H(17) bond length is 0.97 Å. In the seventeenth C site, C(31) is bonded in a distorted trigonal planar geometry to one C(30), one C(32), and one N(5) atom. The C(31)-C(32) bond length is 1.51 Å. The C(31)-N(5) bond length is 1.32 Å. In the eighteenth C site, C(32) is bonded in a 2-coordinate geometry to one C(31), one N(6), and one O(5) atom. The C(32)-N(6) bond length is 1.33 Å. The C(32)-O(5) bond length is 1.25 Å. In the nineteenth C site, C(38) is bonded in a distorted single-bond geometry to one C(33) and one H(27) atom. The C(38)-C(33) bond length is 1.42 Å. The C(38)-H(27) bond length is 0.98 Å. In the twentieth C site, C(34) is bonded in a distorted single-bond geometry to one C(33) and one H(23) atom. The C(34)-C(33) bond length is 1.35 Å. The C(34)-H(23) bond length is 0.96 Å. In the twenty-first C site, C(33) is bonded in a distorted trigonal planar geometry to one C(34), one C(38), and one N(6) atom. The C(33)-N(6) bond length is 1.45 Å. In the twenty-second 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 1.41 Å. The C(1)-C(6) bond length is 1.41 Å. The C(1)-N(1) bond length is 1.44 Å. In the twenty-third C site, C(2) is bonded in a distorted single-bond geometry to one C(1) and one H(2) atom. The C(2)-H(2) bond length is 0.96 Å. In the twenty-fourth C site, C(6) is bonded in a distorted single-bond geometry to one C(1) and one H(6) atom. The C(6)-H(6) bond length is 1.01 Å. In the twenty-fifth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(8), one N(1), and one O(2) atom. The C(7)-C(8) bond length is 1.46 Å. The C(7)-N(1) bond length is 1.33 Å. The C(7)-O(2) bond length is 1.26 Å. In the twenty-sixth C site, C(8) is bonded in a distorted single-bond geometry to one C(7), one C(9), and one N(2) atom. The C(8)-N(2) bond length is 1.34 Å. There are six 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(7) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(1), one C(12), and one C(8) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cu(1), 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(2), one C(20), and one C(26) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Cu(2), one C(27), and one C(31) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Cu(2), one C(32), and one C(33) atom. There are fifteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. The H(1)-O(1) bond length is 0.98 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(6) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(7) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, H(9) is bonded in a single-bond geometry to one C(11) atom. In the sixth H site, H(10) is bonded in a single-bond geometry to one C(15) atom. In the seventh H site, H(11) is bonded in a single-bond geometry to one C(16) atom. In the eighth H site, H(12) is bonded in a single-bond geometry to one C(17) atom. In the ninth H site, H(14) is bonded in a single-bond geometry to one C(19) atom. In the tenth H site, H(15) is bonded in a single-bond geometry to one C(28) atom. In the eleventh H site, H(17) is bonded in a single-bond geometry to one C(30) atom. In the twelfth H site, H(18) is bonded in a single-bond geometry to one C(21) atom. In the thirteenth H site, H(22) is bonded in a single-bond geometry to one C(25) atom. In the fourteenth H site, H(23) is bonded in a single-bond geometry to one C(34) atom. In the fifteenth H site, H(27) is bonded in a single-bond geometry to one C(38) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Cu(1), one Cu(2), and one H(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Na(1) and one C(7) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Na(1) and one C(13) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Na(1) and one C(26) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Na(1) and one C(32) atom. Linkers: 8 O=C([N]c1ccccc1)c1cccc(C(=O)[N]c2ccccc2)n1 ,4 [OH]. Metal clusters: 4 [Na] ,8 [Cu]. The MOF has largest included sphere 4.86 A, density 1.45 g/cm3, surface area 4439.60 m2/g, accessible volume 0.25 cm3/g

LUYHAP_clean

CuH3(C5O2)2 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 1.96 Å. Both Cu(1)-O(2) bond lengths are 1.95 Å. There are seven 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 1.26 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 1.37 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 1.40 Å. The C(3)-H(1) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to two equivalent C(2) and one H(2) atom. The C(4)-H(2) bond length is 0.95 Å. In the fifth 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 1.40 Å. In the sixth C site, C(6) is bonded in a linear geometry to one C(5) and one C(7) atom. The C(6)-C(7) bond length is 1.21 Å. In the seventh C site, C(7) is bonded in a linear geometry to one C(6) and one C(7) atom. The C(7)-C(7) bond length is 1.34 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(2) 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 distorted single-bond geometry to one Cu(1) 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: 4 [O]C(=O)c1cc(C#CC#Cc2cc(C([O])=O)cc(C([O])=O)c2)cc(C([O])=O)c1. Metal clusters: 3 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: nbo. The MOF has largest included sphere 12.06 A, density 0.62 g/cm3, surface area 3744.70 m2/g, accessible volume 1.36 cm3/g

ESIWAF_clean

Al3P3O12F crystallizes in the triclinic P-1 space group. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(10), one O(11), one O(12), and one O(5) 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(1)-O(10) bond length is 1.74 Å. The Al(1)-O(11) bond length is 1.71 Å. The Al(1)-O(12) bond length is 1.74 Å. The Al(1)-O(5) bond length is 1.75 Å. In the second Al site, Al(2) is bonded to one O(2), 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(2) bond length is 1.75 Å. The Al(2)-O(7) bond length is 1.73 Å. The Al(2)-O(8) bond length is 1.75 Å. The Al(2)-O(9) bond length is 1.72 Å. In the third Al site, Al(3) is bonded to one O(1), one O(3), one O(4), one O(6), and two equivalent F(1) atoms to form AlO4F2 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and an edgeedge with one Al(3)O4F2 octahedra. The Al(3)-O(1) bond length is 1.88 Å. The Al(3)-O(3) bond length is 1.89 Å. The Al(3)-O(4) bond length is 1.82 Å. The Al(3)-O(6) bond length is 1.84 Å. There is one shorter (1.86 Å) and one longer (1.88 Å) Al(3)-F(1) bond length. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(12), one O(6), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Al(3)O4F2 octahedra, a cornercorner with one Al(2)O4 tetrahedra, and corners with two equivalent Al(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. The P(1)-O(10) bond length is 1.54 Å. The P(1)-O(12) bond length is 1.52 Å. The P(1)-O(6) bond length is 1.52 Å. The P(1)-O(9) bond length is 1.53 Å. In the second P site, P(2) is bonded to one O(2), one O(4), one O(5), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Al(3)O4F2 octahedra, a cornercorner with one Al(1)O4 tetrahedra, and corners with two equivalent Al(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. The P(2)-O(2) bond length is 1.53 Å. The P(2)-O(4) bond length is 1.50 Å. The P(2)-O(5) bond length is 1.53 Å. The P(2)-O(7) bond length is 1.54 Å. In the third P site, P(3) is bonded to one O(1), one O(11), one O(3), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Al(3)O4F2 octahedra, a cornercorner with one Al(1)O4 tetrahedra, and a cornercorner with one Al(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-54°. The P(3)-O(1) bond length is 1.52 Å. The P(3)-O(11) bond length is 1.55 Å. The P(3)-O(3) bond length is 1.52 Å. The P(3)-O(8) bond length is 1.56 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Al(3) and one P(3) 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(3) and one P(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Al(3) and one P(2) 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 bent 150 degrees geometry to one Al(2) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Al(2) and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Al(2) and one P(1) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Al(1) and one P(1) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Al(1) and one P(3) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Al(1) and one P(1) atom. F(1) is bonded in a water-like geometry to two equivalent Al(3) atoms. Linkers: 6 [O]P([O])([O])=O. Metal clusters: 6 [Al]. The MOF has largest included sphere 5.69 A, density 1.65 g/cm3, surface area 2590.71 m2/g, accessible volume 0.29 cm3/g

DAJHOM_manual

CoC18NH11O4 crystallizes in the triclinic P1 space group. The structure consists of a CoC18NH11O4 framework. Co(1,2) is bonded in a square pyramidal geometry to one N(1,2); one O(1,5); one O(2,6); one O(3,7); and one O(4,8) atom. The Co(1,2)-N(1,2) bond length is 2.06 Å. The Co(1,2)-O(1,5) bond length is 2.04 Å. The Co(1,2)-O(2,6) bond length is 2.02 Å. The Co(1,2)-O(3,7) bond length is 2.05 Å. The Co(1,2)-O(4,8) bond length is 2.04 Å. There are nineteen inequivalent C sites. In the first C site, C(1,19) is bonded in a distorted trigonal planar geometry to one C(2,20); one N(1,2); and one H(1,12) atom. The C(1,19)-C(2,20) bond length is 1.39 Å. The C(1,19)-N(1,2) bond length is 1.34 Å. The C(1,19)-H(1,12) bond length is 1.14 Å. In the second C site, C(2,20) is bonded in a distorted single-bond geometry to one C(1,19); one C(3,21); and one H(2,13) atom. The C(2,20)-C(3,21) bond length is 1.39 Å. The C(2,20)-H(2,13) bond length is 1.14 Å. In the third C site, C(3,21) is bonded in a trigonal planar geometry to one C(2,20); one C(4,22); and one C(6,24) atom. The C(3,21)-C(4,22) bond length is 1.39 Å. The C(3,21)-C(6,24) bond length is 1.47 Å. In the fourth C site, C(4,22) is bonded in a distorted trigonal planar geometry to one C(3,21); one C(5,23); and one H(3,14) atom. The C(4,22)-C(5,23) bond length is 1.38 Å. The C(4,22)-H(3,14) bond length is 1.14 Å. In the fifth C site, C(5,23) is bonded in a distorted trigonal planar geometry to one C(4,22); one N(1,2); and one H(4,15) atom. The C(5,23)-N(1,2) bond length is 1.35 Å. The C(5,23)-H(4,15) bond length is 1.14 Å. In the sixth C site, C(6,24) is bonded in a distorted single-bond geometry to one C(3,21); one C(6,24); and one H(5,16) atom. The C(6,24)-C(6,24) bond length is 1.33 Å. The C(6,24)-H(5,16) bond length is 1.14 Å. In the seventh C site, C(7,25) is bonded in a distorted bent 120 degrees geometry to one C(8); one O(1,5); and one O(2,6) atom. The C(7,25)-C(8) bond length is 1.49 Å. The C(7,25)-O(1,5) bond length is 1.25 Å. The C(7,25)-O(2,6) bond length is 1.26 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(12,30); one C(7,25); and one C(9,27) atom. The C(8)-C(12,30) bond length is 1.42 Å. The C(8)-C(9,27) bond length is 1.37 Å. In the ninth C site, C(9,27) is bonded in a distorted single-bond geometry to one C(10,28); one C(8); and one H(6,17) atom. The C(9,27)-C(10,28) bond length is 1.41 Å. The C(9,27)-H(6,17) bond length is 1.14 Å. In the tenth C site, C(10,28) is bonded in a trigonal planar geometry to one C(10,28); one C(11,29); and one C(9,27) atom. The C(10,28)-C(10,28) bond length is 1.42 Å. The C(10,28)-C(11,29) bond length is 1.42 Å. In the eleventh C site, C(11,29) is bonded in a distorted single-bond geometry to one C(10,28) and one H(7,18) atom. The C(11,29)-H(7,18) bond length is 1.14 Å. In the twelfth C site, C(12,30) is bonded in a distorted single-bond geometry to one C(8) and one H(8) atom. The C(12,30)-H(8) bond length is 1.14 Å. In the thirteenth C site, C(13,31) is bonded in a distorted bent 120 degrees geometry to one C(14,32); one O(3,7); and one O(4,8) atom. The C(13,31)-C(14,32) bond length is 1.49 Å. The C(13,31)-O(3,7) bond length is 1.26 Å. The C(13,31)-O(4,8) bond length is 1.26 Å. In the fourteenth C site, C(14,32) is bonded in a trigonal planar geometry to one C(13,31); one C(15,33); and one C(18,36) atom. The C(14,32)-C(15,33) bond length is 1.38 Å. The C(14,32)-C(18,36) bond length is 1.41 Å. In the fifteenth C site, C(15,33) is bonded in a distorted single-bond geometry to one C(14,32); one C(16,34); and one H(9,20) atom. The C(15,33)-C(16,34) bond length is 1.40 Å. The C(15,33)-H(9,20) bond length is 1.14 Å. In the sixteenth C site, C(16,34) is bonded in a trigonal planar geometry to one C(15,33); one C(16,34); and one C(17,35) atom. The C(16,34)-C(16,34) bond length is 1.41 Å. The C(16,34)-C(17,35) bond length is 1.43 Å. In the seventeenth C site, C(17,35) is bonded in a distorted single-bond geometry to one C(16,34) and one H(10,21) atom. The C(17,35)-H(10,21) bond length is 1.14 Å. In the eighteenth C site, C(18,36) is bonded in a distorted single-bond geometry to one C(14,32) and one H(11,22) atom. The C(18,36)-H(11,22) bond length is 1.14 Å. In the nineteenth C site, C(26) is bonded in a trigonal planar geometry to one C(12,30); one C(7,25); and one C(9,27) atom. The C(26)-C(12,30) bond length is 1.42 Å. The C(26)-C(7,25) bond length is 1.49 Å. The C(26)-C(9,27) bond length is 1.37 Å. N(1,2) is bonded in a trigonal planar geometry to one Co(1,2); one C(1,19); and one C(5,23) atom. There are twelve inequivalent H sites. In the first H site, H(1,12) is bonded in a single-bond geometry to one C(1,19) atom. In the second H site, H(2,13) is bonded in a single-bond geometry to one C(2,20) atom. In the third H site, H(3,14) is bonded in a single-bond geometry to one C(4,22) atom. In the fourth H site, H(4,15) is bonded in a single-bond geometry to one C(5,23) atom. In the fifth H site, H(5,16) is bonded in a single-bond geometry to one C(6,24) atom. In the sixth H site, H(6,17) is bonded in a single-bond geometry to one C(9,27) atom. In the seventh H site, H(7,18) is bonded in a single-bond geometry to one C(11,29) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(12,30) atom. In the ninth H site, H(9,20) is bonded in a single-bond geometry to one C(15,33) atom. In the tenth H site, H(10,21) is bonded in a single-bond geometry to one C(17,35) atom. In the eleventh H site, H(11,22) is bonded in a single-bond geometry to one C(18,36) atom. In the twelfth H site, H(19) is bonded in a single-bond geometry to one C(12,30) atom. The H(19)-C(12,30) bond length is 1.14 Å. There are four inequivalent O sites. In the first O site, O(1,5) is bonded in a distorted bent 120 degrees geometry to one Co(1,2) and one C(7,25) atom. In the second O site, O(2,6) is bonded in a bent 120 degrees geometry to one Co(1,2) and one C(7,25) atom. In the third O site, O(3,7) is bonded in a bent 120 degrees geometry to one Co(1,2) and one C(13,31) atom. In the fourth O site, O(4,8) is bonded in a bent 120 degrees geometry to one Co(1,2) and one C(13,31) atom. Linkers: 4 C(=C/c1ccncc1)\c1ccncc1 ,6 [O]C(=O)c1ccc2cc(C([O])=O)ccc2c1. Metal clusters: 3 [C]1O[Co]234O[C]O[Co]2(O1)(O[C]O3)O[C]O4. RCSR code: sql. The MOF has largest included sphere 4.93 A, density 1.30 g/cm3, surface area 4180.29 m2/g, accessible volume 0.25 cm3/g

QUPHUF_clean

(ZnC15H11(NO2)2)2(CH)2C9H8O4 is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight 02329_fluka molecules; four 1,3-dimethoxy-2,2-bis(methoxymethyl)propane molecules; and eight ZnC15H11(NO2)2 clusters. In each ZnC15H11(NO2)2 cluster, Zn(1) is bonded in a tetrahedral geometry to one N(1), one N(2), one O(3), and one O(5) atom. The Zn(1)-N(1) bond length is 2.00 Å. The Zn(1)-N(2) bond length is 2.04 Å. The Zn(1)-O(3) bond length is 1.92 Å. The Zn(1)-O(5) bond length is 1.96 Å. There are fifteen inequivalent C sites. In the first C site, C(2) is bonded in a distorted single-bond geometry to one C(1) and one H(2) atom. The C(2)-C(1) bond length is 1.37 Å. The C(2)-H(2) bond length is 0.93 Å. In the second C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), 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 0.93 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 1.33 Å. The C(5)-H(4) bond length is 0.93 Å. In the fourth C site, C(9) is bonded in a distorted single-bond geometry to one C(10) and one H(9) atom. The C(9)-C(10) bond length is 1.37 Å. The C(9)-H(9) bond length is 0.93 Å. In the fifth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(9), one N(2), and one H(10) atom. The C(10)-N(2) bond length is 1.33 Å. The C(10)-H(10) bond length is 0.93 Å. In the sixth C site, C(11) is bonded in a distorted trigonal planar geometry to one C(12), one N(2), and one H(11) atom. The C(11)-C(12) bond length is 1.35 Å. The C(11)-N(2) bond length is 1.36 Å. The C(11)-H(11) bond length is 0.93 Å. In the seventh C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(3), and one O(4) atom. The C(13)-C(14) bond length is 1.51 Å. The C(13)-O(3) bond length is 1.26 Å. The C(13)-O(4) bond length is 1.22 Å. In the eighth 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 ninth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(18), one O(5), and one O(6) atom. The C(17)-C(18) bond length is 1.49 Å. The C(17)-O(5) bond length is 1.25 Å. The C(17)-O(6) bond length is 1.22 Å. In the tenth C site, C(18) is bonded in a trigonal planar geometry to one C(17), one C(19), and one C(20) atom. The C(18)-C(19) bond length is 1.35 Å. The C(18)-C(20) bond length is 1.39 Å. In the eleventh C site, C(15) is bonded in a distorted single-bond geometry to one C(14) and one H(13) atom. The C(15)-H(13) bond length is 0.93 Å. In the twelfth C site, C(16) is bonded in a distorted single-bond geometry to one C(14) and one H(14) atom. The C(16)-H(14) bond length is 0.93 Å. In the thirteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(18) and one H(15) atom. The C(19)-H(15) bond length is 0.93 Å. In the fourteenth C site, C(20) is bonded in a distorted single-bond geometry to one C(18) and one H(16) atom. The C(20)-H(16) bond length is 0.93 Å. In the fifteenth C site, C(12) is bonded in a distorted single-bond geometry to one C(11) and one H(12) atom. The C(12)-H(12) 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 Zn(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 Zn(1), one C(10), and one C(11) 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(4) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the fourth H site, H(10) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(11) 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(9) atom. In the seventh H site, H(14) is bonded in a single-bond geometry to one C(16) atom. In the eighth H site, H(15) is bonded in a single-bond geometry to one C(19) atom. In the ninth H site, H(16) is bonded in a single-bond geometry to one C(20) atom. In the tenth H site, H(12) is bonded in a single-bond geometry to one C(12) atom. In the eleventh H site, H(13) is bonded in a single-bond geometry to one C(15) atom. There are four inequivalent O sites. In the first O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(13) atom. In the second O site, O(4) is bonded in a single-bond geometry to one C(13) atom. In the third O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one C(17) atom. In the fourth O site, O(6) is bonded in a single-bond geometry to one C(17) 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].[CH].[CH]C(=[CH])C(=O)O[Zn@](N=[CH])(O[C]=O)N1[CH]C=C(OCC(C[O])(C[O])COc2ccncc2)C=C1.[C].[C].[C].[C].[C].[C].[C].[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]N=[C].[C]N=[C].[C][C]=O.[C][C][C].[C][C][C]O[C]=[C].[C][O].[C][O].[C][O].[C][O].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[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].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O][Zn].[Zn] ,1 [CH2].[CH2].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[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\C=[CH].[CH]=[C][O].[CH]=[N].[CH]=[N].[CH]N=[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].[C]=C[N].[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]N=[C].[C]O[C].[C]O[C].[C][C].[C][C].[C][C]=[C].[C][C][CH][O].[C][O].[C][O].[C][O].[C][O].[C][O].[C][O].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[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].[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)c1cc[c]cc1.[O][Zn].[O][Zn].[Zn].[Zn].[Zn] ,1 O=[C]O[Zn].[CH2].[CH2].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[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\C=[CH].[CH]=CN=[CH].[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]#N.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=[CH].[C]N=[CH].[C]N=[CH].[C]O[CH].[C][C].[C][C]=[CH].[C][C]C[O].[C][O].[C][O].[C][O].[C][O].[C][O].[C][O].[C][O].[C][O].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[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].[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)c1cc[c]cc1.[O][Zn].[Zn].[Zn].[Zn] ,1 [O]C(=O)c1ccc(C([O])=O)cc1 ,1 [CH2].[CH].[CH].[CH].[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(=O)O[Zn@@](N=[CH])(O[C]=O)N1[CH]C=C(OCC(C[O])(C[O])COc2ccncc2)C=C1.[C].[C].[C].[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]N([C])[Zn].[C]O[Zn@]([N])(N=[CH])O[C]=O.[C][C].[C][C]([C])[C]O/C([C])=[C]/[C]=[N].[C][N].[C][O].[C][O].[C][O].[C][O].[C][O].[H].[H].[H].[H].[H].[H].[H].[H].[H].[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].[O].[O].[O].[O].[O].[O].[O].[O].[Zn]. Metal clusters: 2 O=[C]O[Zn]O[C]=O. The MOF has largest included sphere 5.03 A, density 1.28 g/cm3, surface area 4664.76 m2/g, accessible volume 0.32 cm3/g

HAXMUP_clean

CuC4N3H7OCH crystallizes in the trigonal R-3 space group. The structure consists of eighteen 02329_fluka molecules inside a CuC4N3H7O framework. In the CuC4N3H7O framework, Cu(1) is bonded in a rectangular see-saw-like geometry to one N(1), one N(2), and two equivalent O(1) atoms. The Cu(1)-N(1) bond length is 1.97 Å. The Cu(1)-N(2) bond length is 2.09 Å. There is one shorter (1.92 Å) and one longer (1.97 Å) Cu(1)-O(1) bond length. There are four inequivalent C sites. In the first C site, C(2) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(1) atom. The C(2)-N(1) bond length is 1.33 Å. The C(2)-N(2) bond length is 1.33 Å. The C(2)-H(1) bond length is 0.95 Å. In the second 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 1.37 Å. The C(3)-H(3) bond length is 0.95 Å. In the third C site, C(4) is bonded in a distorted bent 120 degrees geometry to one N(2) and one N(3) atom. The C(4)-N(2) bond length is 1.37 Å. The C(4)-N(3) bond length is 1.31 Å. In the fourth C site, C(5) is bonded in a tetrahedral geometry to one H(6), one H(7), one H(8), and one O(1) atom. The C(5)-H(6) bond length is 1.05 Å. The C(5)-H(7) bond length is 1.00 Å. The C(5)-H(8) bond length is 0.92 Å. The C(5)-O(1) bond length is 1.43 Å. There are three inequivalent N sites. In the first N site, N(1) 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(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 C(4), one H(4), and one H(5) atom. The N(3)-H(4) bond length is 0.95 Å. The N(3)-H(5) bond length is 0.95 Å. There are seven 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(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 N(3) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one N(3) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(5) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(5) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(5) atom. O(1) is bonded in a distorted trigonal planar geometry to two equivalent Cu(1) and one C(5) atom. Linkers: 5 Nc1ccncn1. Metal clusters: 4 [Cu] ,1 CO[Cu].CO[Cu]. The MOF has largest included sphere 8.05 A, density 1.09 g/cm3, surface area 4183.04 m2/g, accessible volume 0.51 cm3/g

ALURAB_clean

Co3C20H16(NO)8(CH3)6(C3H2)8(C4NH3O)6(CO2)2 is Indium-derived structured and crystallizes in the orthorhombic P2_12_12 space group. The structure is zero-dimensional and consists of twelve 02329_fluka molecules; eight 2,3-dimethyl-1,3-butadiene molecules; four formic acid molecules; four n,n',n''-trimethylbenzene-1,3,5-tricarboxamide molecules; and two Co3C20H16(NO)8 clusters. In each Co3C20H16(NO)8 cluster, there are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one N(4), one N(5), one N(6), one O(1), one O(2), and one O(7) atom to form corner-sharing CoN3O3 octahedra. The corner-sharing octahedral tilt angles are 61°. The Co(1)-N(4) bond length is 2.14 Å. The Co(1)-N(5) bond length is 2.16 Å. The Co(1)-N(6) bond length is 2.09 Å. The Co(1)-O(1) bond length is 2.21 Å. The Co(1)-O(2) bond length is 2.15 Å. The Co(1)-O(7) bond length is 2.01 Å. In the second Co site, Co(2) is bonded to one N(7), one N(8), two equivalent O(1), and two equivalent O(8) atoms to form corner-sharing CoN2O4 octahedra. The corner-sharing octahedral tilt angles are 61°. The Co(2)-N(7) bond length is 2.14 Å. The Co(2)-N(8) bond length is 2.16 Å. Both Co(2)-O(1) bond lengths are 2.14 Å. Both Co(2)-O(8) bond lengths are 2.08 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 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 1.28 Å. In the second C site, C(18) is bonded in a distorted bent 120 degrees geometry to one O(7) and one O(8) atom. The C(18)-O(7) bond length is 1.26 Å. The C(18)-O(8) bond length is 1.26 Å. In the third C site, C(20) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(17) atom. The C(20)-N(4) bond length is 1.35 Å. The C(20)-H(17) bond length is 0.94 Å. In the fourth C site, C(21) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(18) atom. The C(21)-N(4) bond length is 1.34 Å. The C(21)-H(18) bond length is 0.94 Å. In the fifth C site, C(26) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(21) atom. The C(26)-N(5) bond length is 1.34 Å. The C(26)-H(21) bond length is 0.94 Å. In the sixth C site, C(27) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(22) atom. The C(27)-N(5) bond length is 1.33 Å. The C(27)-H(22) bond length is 0.94 Å. In the seventh C site, C(29) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(24) atom. The C(29)-N(6) bond length is 1.32 Å. The C(29)-H(24) bond length is 0.94 Å. In the eighth C site, C(33) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(27) atom. The C(33)-N(6) bond length is 1.31 Å. The C(33)-H(27) bond length is 0.94 Å. In the ninth C site, C(34) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(28) atom. The C(34)-N(7) bond length is 1.35 Å. The C(34)-H(28) bond length is 0.94 Å. In the tenth C site, C(37) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(31) atom. The C(37)-N(8) bond length is 1.34 Å. The C(37)-H(31) bond length is 0.94 Å. There are five inequivalent N sites. In the first N site, N(4) is bonded in a trigonal planar geometry to one Co(1), one C(20), and one C(21) atom. In the second N site, N(5) is bonded in a trigonal planar geometry to one Co(1), one C(26), and one C(27) atom. In the third N site, N(6) is bonded in a trigonal planar geometry to one Co(1), one C(29), and one C(33) atom. In the fourth N site, N(7) is bonded in a trigonal planar geometry to one Co(2) and two equivalent C(34) atoms. In the fifth N site, N(8) is bonded in a trigonal planar geometry to one Co(2) and two equivalent C(37) atoms. There are eight inequivalent H sites. In the first H site, H(17) is bonded in a single-bond geometry to one C(20) atom. In the second H site, H(18) is bonded in a single-bond geometry to one C(21) atom. In the third H site, H(21) is bonded in a single-bond geometry to one C(26) atom. In the fourth H site, H(22) is bonded in a single-bond geometry to one C(27) atom. In the fifth H site, H(24) is bonded in a single-bond geometry to one C(29) atom. In the sixth H site, H(27) is bonded in a single-bond geometry to one C(33) atom. In the seventh H site, H(28) is bonded in a single-bond geometry to one C(34) atom. In the eighth H site, H(31) is bonded in a single-bond geometry to one C(37) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Co(1), one Co(2), and one C(1) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Co(1) and one C(1) atom. In the third O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(18) atom. In the fourth O site, O(8) is bonded in a bent 150 degrees geometry to one Co(2) and one C(18) atom. Linkers: 4 C[C@@H](NC(=O)c1cc(C(=O)N[C@H](C)C([O])=O)cc(C(=O)N[C@H](C)C([O])=O)c1)C([O])=O ,2 c1cc(-c2ccncc2)ccn1. Metal clusters: 2 [C]1O[Co]O[C]O[Co]2(O1)O[C]O[Co]O[C]O2. RCSR code: sql. The MOF has largest included sphere 6.83 A, density 1.05 g/cm3, surface area 4714.06 m2/g, accessible volume 0.46 cm3/g

WEYQAU02_clean

MnH3(C3O2)3 crystallizes in the orthorhombic Pbca space group. Mn(1) is bonded in a distorted pentagonal pyramidal geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Mn(1)-O(1) bond length is 2.24 Å. The Mn(1)-O(2) bond length is 2.29 Å. The Mn(1)-O(3) bond length is 2.19 Å. The Mn(1)-O(4) bond length is 2.35 Å. The Mn(1)-O(5) bond length is 2.13 Å. The Mn(1)-O(6) bond length is 2.15 Å. There are nine 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 1.50 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(4) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-C(4) bond length is 1.39 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 1.39 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 1.39 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 1.39 Å. The C(5)-C(8) bond length is 1.50 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 1.39 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(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(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 1.24 Å. In the ninth C site, C(9) is bonded in a bent 120 degrees geometry to one C(6), one O(5), and one O(6) atom. The C(9)-O(5) bond length is 1.27 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(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in an L-shaped geometry to one Mn(1) and one C(1) atom. In the second O site, O(2) is bonded in an L-shaped geometry to one Mn(1) and one C(1) atom. In the third O site, O(3) is bonded in an L-shaped geometry to one Mn(1) and one C(8) atom. In the fourth O site, O(4) is bonded in an L-shaped geometry to one Mn(1) and one C(8) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one Mn(1) and one C(9) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one C(9) atom. Linkers: 8 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 4 [C]1O[Mn]23(O1)(O[C]O2)O[C]O[Mn]12(O[C]O1)(O[C]O2)O[C]O3. RCSR code: pyr. The MOF has largest included sphere 4.52 A, density 1.14 g/cm3, surface area 3764.52 m2/g, accessible volume 0.52 cm3/g