Datasets:

kjappelbaum

/

chemnlp-text-mofdscribe

like 0

DUWRIY_clean

MgPH2(CO4)2 crystallizes in the monoclinic P2_1/c space group. Mg(1) is bonded to one O(1), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form MgO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra. The Mg(1)-O(1) bond length is 2.04 Å. The Mg(1)-O(3) bond length is 2.01 Å. The Mg(1)-O(5) bond length is 2.17 Å. The Mg(1)-O(6) bond length is 2.14 Å. The Mg(1)-O(7) bond length is 2.11 Å. The Mg(1)-O(8) bond length is 2.13 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(5) and one O(6) atom. The C(1)-O(5) bond length is 1.25 Å. The C(1)-O(6) bond length is 1.25 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(7) and one O(8) atom. The C(2)-O(7) bond length is 1.25 Å. The C(2)-O(8) bond length is 1.25 Å. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-43°. The P(1)-O(1) bond length is 1.50 Å. The P(1)-O(2) bond length is 1.57 Å. The P(1)-O(3) bond length is 1.49 Å. The P(1)-O(4) bond length is 1.58 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(2) atom. The H(1)-O(2) bond length is 0.82 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(4) atom. The H(2)-O(4) bond length is 0.82 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Mg(1) and one P(1) atom. In the second O site, O(2) is bonded in a water-like geometry to one P(1) and one H(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mg(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one P(1) and one H(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Mg(1) and one C(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Mg(1) and one C(1) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Mg(1) and one C(2) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Mg(1) and one C(2) atom. Linkers: 2 [O]C(=O)C([O])=O. Metal clusters: 4 [Mg]. The MOF has largest included sphere 4.49 A, density 1.31 g/cm3, surface area 3970.12 m2/g, accessible volume 0.33 cm3/g

YEYLUJ_clean

AgH16(C5N)4 is Indium-like structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight AgH16(C5N)4 clusters. Ag(1) is bonded in a tetrahedral geometry to one N(1), one N(2), one N(3), and one N(4) atom. The Ag(1)-N(1) bond length is 2.38 Å. The Ag(1)-N(2) bond length is 2.39 Å. The Ag(1)-N(3) bond length is 2.28 Å. The Ag(1)-N(4) bond length is 2.26 Å. There are twenty 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 1.33 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 N(1) and one H(2) atom. The C(2)-N(1) bond length is 1.33 Å. The C(2)-H(2) bond length is 0.93 Å. In the third C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(13), one N(3), and one H(9) atom. The C(11)-C(13) bond length is 1.37 Å. The C(11)-N(3) bond length is 1.30 Å. The C(11)-H(9) bond length is 0.93 Å. In the fourth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(10) atom. The C(12)-N(3) bond length is 1.31 Å. The C(12)-H(10) bond length is 0.93 Å. In the fifth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(11), one C(15), and one H(11) atom. The C(13)-C(15) bond length is 1.36 Å. The C(13)-H(11) bond length is 0.93 Å. In the sixth C site, C(15) is bonded in a trigonal planar geometry to one C(13), one C(14), and one C(16) atom. The C(15)-C(14) bond length is 1.36 Å. The C(15)-C(16) bond length is 1.49 Å. In the seventh C site, C(16) is bonded in a trigonal planar geometry to one C(15), one C(17), and one C(18) atom. The C(16)-C(17) bond length is 1.36 Å. The C(16)-C(18) bond length is 1.36 Å. In the eighth C site, C(14) is bonded in a distorted single-bond geometry to one C(15) and one H(12) atom. The C(14)-H(12) bond length is 0.93 Å. In the ninth C site, C(18) is bonded in a distorted single-bond geometry to one C(16) and one H(13,14) atom. The C(18)-H(13,14) bond length is 0.93 Å. In the tenth C site, C(17) is bonded in a distorted single-bond geometry to one C(16) and one H(13,14) atom. The C(17)-H(13,14) bond length is 0.93 Å. In the eleventh C site, C(19) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(15) atom. The C(19)-N(4) bond length is 1.32 Å. The C(19)-H(15) bond length is 0.93 Å. In the twelfth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(16) atom. The C(20)-N(4) bond length is 1.32 Å. The C(20)-H(16) bond length is 0.93 Å. In the thirteenth 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 1.38 Å. The C(3)-H(3) bond length is 0.93 Å. In the fourteenth 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 1.36 Å. The C(4)-H(4) bond length is 0.93 Å. In the fifteenth 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 1.48 Å. In the sixteenth C site, C(6) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(8) atom. The C(6)-C(7) bond length is 1.40 Å. The C(6)-C(8) bond length is 1.39 Å. In the seventeenth C site, C(7) is bonded in a distorted single-bond geometry to one C(6), one C(9), and one H(5) atom. The C(7)-C(9) bond length is 1.37 Å. The C(7)-H(5) bond length is 0.93 Å. In the eighteenth C site, C(8) is bonded in a distorted single-bond geometry to one C(10), one C(6), and one H(6) atom. The C(8)-C(10) bond length is 1.36 Å. The C(8)-H(6) bond length is 0.93 Å. In the nineteenth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(7), one N(2), and one H(7) atom. The C(9)-N(2) bond length is 1.34 Å. The C(9)-H(7) bond length is 0.93 Å. In the twentieth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(8), 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 0.93 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Ag(1), one C(1), and one C(2) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Ag(1), one C(10), and one C(9) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Ag(1), one C(11), and one C(12) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Ag(1), one C(19), and one C(20) atom. 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(5) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(8) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(9) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(11) atom. In the eighth H site, H(10) is bonded in a single-bond geometry to one C(12) atom. In the ninth H site, H(11) is bonded in a single-bond geometry to one C(13) atom. In the tenth H site, H(12) is bonded in a single-bond geometry to one C(14) atom. In the eleventh H site, H(13,14) is bonded in a single-bond geometry to one C(17) atom. In the twelfth H site, H(15) is bonded in a single-bond geometry to one C(19) atom. In the thirteenth H site, H(16) is bonded in a single-bond geometry to one C(20) atom. In the fourteenth H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the fifteenth H site, H(8) is bonded in a single-bond geometry to one C(10) atom. Linkers: 16 c1cc(-c2ccncc2)ccn1. Metal clusters: 8 [Ag]. The MOF has largest included sphere 5.22 A, density 1.24 g/cm3, surface area 4820.29 m2/g, accessible volume 0.38 cm3/g

HEDTER_clean

NiC14N3H10O4(C3H2)4(CH2)4(CH)2C9H6N 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; sixteen 02329_fluka molecules; eight 2,3-dimethyl-1,3-butadiene molecules; four schembl1705614 molecules; and four NiC14N3H10O4 clusters. In each NiC14N3H10O4 cluster, Ni(1) is bonded in a square pyramidal geometry to one N(1), one N(2), one N(3), one O(1), and one O(3) atom. The Ni(1)-N(1) bond length is 2.13 Å. The Ni(1)-N(2) bond length is 2.15 Å. The Ni(1)-N(3) bond length is 2.10 Å. The Ni(1)-O(1) bond length is 2.03 Å. The Ni(1)-O(3) bond length is 2.07 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 N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.39 Å. The C(1)-H(1) bond length is 0.93 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 1.38 Å. The C(5)-H(4) bond length is 0.93 Å. In the third C site, C(12) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(9) atom. The C(12)-N(2) bond length is 1.39 Å. The C(12)-H(9) bond length is 0.93 Å. In the fourth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(12) atom. The C(16)-N(2) bond length is 1.37 Å. The C(16)-H(12) bond length is 0.93 Å. In the fifth C site, C(23) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(17) atom. The C(23)-N(3) bond length is 1.40 Å. The C(23)-H(17) bond length is 0.93 Å. In the sixth C site, C(24) is bonded in a distorted single-bond geometry to one C(25) and one H(18) atom. The C(24)-C(25) bond length is 1.44 Å. The C(24)-H(18) bond length is 0.93 Å. In the seventh 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 1.40 Å. The C(25)-C(28) bond length is 1.49 Å. In the eighth C site, C(26) is bonded in a distorted single-bond geometry to one C(25), one C(27), and one H(19) atom. The C(26)-C(27) bond length is 1.34 Å. The C(26)-H(19) bond length is 0.93 Å. In the ninth C site, C(27) is bonded in a distorted trigonal planar geometry to one C(26), one N(3), and one H(20) atom. The C(27)-N(3) bond length is 1.37 Å. The C(27)-H(20) bond length is 0.93 Å. In the tenth C site, C(28) is bonded in a trigonal planar geometry to one C(25), one C(29), and one C(33) atom. The C(28)-C(29) bond length is 1.45 Å. The C(28)-C(33) bond length is 1.39 Å. In the eleventh C site, C(29) is bonded in a distorted single-bond geometry to one C(28) and one H(21) atom. The C(29)-H(21) bond length is 0.93 Å. In the twelfth C site, C(33) is bonded in a distorted single-bond geometry to one C(28) and one H(24) atom. The C(33)-H(24) bond length is 0.93 Å. In the thirteenth C site, C(34) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(34)-O(1) bond length is 1.24 Å. The C(34)-O(2) bond length is 1.27 Å. In the fourteenth C site, C(38) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(38)-O(3) bond length is 1.23 Å. The C(38)-O(4) bond length is 1.26 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Ni(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 Ni(1), one C(12), and one C(16) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Ni(1), one C(23), and one C(27) atom. There are ten inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(9) is bonded in a single-bond geometry to one C(12) atom. In the fourth H site, H(12) is bonded in a single-bond geometry to one C(16) atom. In the fifth H site, H(17) is bonded in a single-bond geometry to one C(23) atom. In the sixth H site, H(18) is bonded in a single-bond geometry to one C(24) atom. In the seventh H site, H(19) is bonded in a single-bond geometry to one C(26) atom. In the eighth H site, H(20) is bonded in a single-bond geometry to one C(27) atom. In the ninth H site, H(21) is bonded in a single-bond geometry to one C(29) atom. In the tenth H site, H(24) is bonded in a single-bond geometry to one C(33) 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 Ni(1) and one C(34) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(34) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one C(38) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(38) atom. Linkers: 4 c1cc(-c2ccc(N(c3ccc(-c4ccncc4)cc3)c3ccc(-c4ccncc4)cc3)cc2)ccn1 ,5 [O]C(=O)[C@H]1CC[C@H](C([O])=O)CC1. Metal clusters: 4 O=[C]O[Ni]O[C]=O. The MOF has largest included sphere 4.77 A, density 1.08 g/cm3, surface area 5120.31 m2/g, accessible volume 0.36 cm3/g

XEKMIL_clean

EuC7H4(NO3)2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Eu sites. In the first Eu site, Eu(1) is bonded in a 9-coordinate geometry to one N(1), one N(3), one O(1), one O(10), one O(11), one O(12), one O(5), one O(8), and one O(9) atom. The Eu(1)-N(1) bond length is 2.60 Å. The Eu(1)-N(3) bond length is 2.64 Å. The Eu(1)-O(1) bond length is 2.42 Å. The Eu(1)-O(10) bond length is 2.43 Å. The Eu(1)-O(11) bond length is 2.50 Å. The Eu(1)-O(12) bond length is 2.43 Å. The Eu(1)-O(5) bond length is 2.44 Å. The Eu(1)-O(8) bond length is 2.45 Å. The Eu(1)-O(9) bond length is 2.50 Å. In the second Eu site, Eu(2) is bonded in a pentagonal planar geometry to one O(2), one O(3), one O(4), one O(6), and one O(7) atom. The Eu(2)-O(2) bond length is 2.34 Å. The Eu(2)-O(3) bond length is 2.39 Å. The Eu(2)-O(4) bond length is 2.38 Å. The Eu(2)-O(6) bond length is 2.42 Å. The Eu(2)-O(7) bond length is 2.32 Å. There are fourteen 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 1.38 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 1.38 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(6), one N(1), and one N(2) atom. The C(3)-C(6) bond length is 1.49 Å. The C(3)-N(1) bond length is 1.33 Å. The C(3)-N(2) bond length is 1.36 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to 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 1.25 Å. In the fifth 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 1.25 Å. The C(5)-O(4) bond length is 1.26 Å. In the sixth C site, C(6) is bonded in a trigonal non-coplanar geometry to one C(3) and three equivalent H(3,4,5) atoms. All C(6)-H(3,4,5) bond lengths are 0.96 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(10), one C(8), and one N(4) atom. The C(7)-C(10) bond length is 1.51 Å. The C(7)-C(8) bond length is 1.37 Å. The C(7)-N(4) bond length is 1.38 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(11), one C(7), and one N(3) atom. The C(8)-C(11) bond length is 1.48 Å. The C(8)-N(3) bond length is 1.39 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(12), one N(3), and one N(4) atom. The C(9)-C(12) bond length is 1.49 Å. The C(9)-N(3) bond length is 1.34 Å. The C(9)-N(4) bond length is 1.35 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(5), and one O(6) atom. The C(10)-O(5) bond length is 1.24 Å. The C(10)-O(6) bond length is 1.26 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(7), and one O(8) atom. The C(11)-O(7) bond length is 1.24 Å. The C(11)-O(8) bond length is 1.27 Å. In the twelfth C site, C(12) is bonded in a trigonal non-coplanar geometry to one C(9) and three equivalent H(6,7,8) atoms. All C(12)-H(6,7,8) bond lengths are 0.96 Å. In the thirteenth 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 1.26 Å. The C(13)-O(9) bond length is 1.25 Å. In the fourteenth 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 1.25 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted water-like geometry to one Eu(1), one C(1), and one C(3) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one C(2), one C(3), and one H(1) atom. The N(2)-H(1) bond length is 0.86 Å. In the third N site, N(3) is bonded in a distorted water-like geometry to one Eu(1), one C(8), and one C(9) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one C(7), one C(9), and one H(2) atom. The N(4)-H(2) bond length is 0.86 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(4) atom. In the third H site, H(3,4,5) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(6,7,8) is bonded in a single-bond geometry to one C(12) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Eu(1) and one C(4) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Eu(2) and one C(4) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Eu(2) and one C(5) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Eu(2) and one C(5) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Eu(1) and one C(10) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Eu(2) and one C(10) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Eu(2) and one C(11) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Eu(1) and one C(11) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Eu(1) and one C(13) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Eu(1) and one C(13) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Eu(1) and one C(14) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Eu(1) and one C(14) atom. Linkers: 8 Cc1nc(C([O])=O)c(C([O])=O)[nH]1 ,4 [O]C(=O)C([O])=O. Metal clusters: 8 [Eu]. The MOF has largest included sphere 4.64 A, density 1.91 g/cm3, surface area 2663.31 m2/g, accessible volume 0.24 cm3/g

ROMMAJ_clean

CuC15H5O8 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 1.97 Å. Both Cu(1)-O(2) bond lengths are 1.96 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 1.24 Å. The C(1)-O(2) bond length is 1.25 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.40 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(8), and one H(1) atom. The C(3)-C(8) 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 5-coordinate geometry to one C(4), one C(6), one C(9), and two equivalent C(5) atoms. The C(4)-C(4) bond length is 1.64 Å. The C(4)-C(6) bond length is 1.54 Å. The C(4)-C(9) bond length is 1.37 Å. There is one shorter (1.40 Å) and one longer (1.69 Å) C(4)-C(5) bond length. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(9), two equivalent C(4), and one H(2) atom. The C(5)-C(9) bond length is 1.41 Å. The C(5)-H(2) 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(4), one O(3), and one O(4) atom. The C(6)-O(3) bond length is 1.15 Å. The C(6)-O(4) bond length is 1.11 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to two equivalent C(2) and one H(3) atom. The C(7)-H(3) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(9) and two equivalent C(3) atoms. The C(8)-C(9) bond length is 1.47 Å. In the ninth C site, C(9) is bonded in a 5-coordinate geometry to one C(8), two equivalent C(4), and two equivalent C(5) atoms. There are three inequivalent H sites. In the first H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the second H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(2) is bonded in a single-bond geometry to one C(5) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(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 single-bond geometry to one C(6) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(6) atom. Linkers: 3 [O]C(=O)[C@]12[CH][C@@]34[CH][C@@]1(C([O])=O)[C@@]21[CH][C@@]3(C([O])=O)[C@@]4(C([O])=O)[CH]1.[O]C(=O)c1c[c]cc(C([O])=O)c1.[O]C(=O)c1c[c]cc(C([O])=O)c1 ,2 [O]C(=O)[C@]12[CH][C@]34[CH][C@@]1(C([O])=O)[C@]21[CH][C@@]3(C([O])=O)[C@@]4(C([O])=O)[CH]1.[O]C(=O)c1c[c]cc(C([O])=O)c1.[O]C(=O)c1c[c]cc(C([O])=O)c1 ,3 [O]C(=O)[C@]12[CH][C@@]34[CH][C@@]1(C([O])=O)[C@]21[CH][C@@]3(C([O])=O)[C@@]4(C([O])=O)[CH]1.[O]C(=O)c1c[c]cc(C([O])=O)c1.[O]C(=O)c1c[c]cc(C([O])=O)c1 ,1 [O]C(=O)[C@@]12[CH][C@@]34[CH][C@]1(C([O])=O)[C@]21[C@@H]2[C@H]1[C@@]3(C([O])=O)[C@@]24C([O])=O.[O]C(=O)c1c[c]cc(C([O])=O)c1.[O]C(=O)c1c[c]cc(C([O])=O)c1 ,1 [O]C(=O)[C@]12[C@@H]3[C@@H]4[C@@]1(C([O])=O)[C@@]21[C@@H]2[C@H]1[C@@]1(C([O])=O)[C@]2(C([O])=O)[C@]431.[O]C(=O)c1c[c]cc(C([O])=O)c1.[O]C(=O)c1c[c]cc(C([O])=O)c1. Metal clusters: 9 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: nbo. The MOF has largest included sphere 10.94 A, density 0.97 g/cm3, surface area 3596.87 m2/g, accessible volume 0.67 cm3/g

CAYQIE_clean

Cu4C87H12O20 crystallizes in the tetragonal P4 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(6), and one O(7) atom. The Cu(1)-O(2) bond length is 1.92 Å. The Cu(1)-O(3) bond length is 2.01 Å. The Cu(1)-O(6) bond length is 1.80 Å. The Cu(1)-O(7) bond length is 1.79 Å. In the second Cu site, Cu(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(4), one O(5), and one O(8) atom. The Cu(2)-O(1) bond length is 1.88 Å. The Cu(2)-O(4) bond length is 2.09 Å. The Cu(2)-O(5) bond length is 2.04 Å. The Cu(2)-O(8) bond length is 2.09 Å. There are forty-four inequivalent C sites. In the first C site, C(1) is bonded in a 5-coordinate geometry to one C(2), one C(30), one C(38), one C(5), and two equivalent C(6) atoms. The C(1)-C(2) bond length is 1.39 Å. The C(1)-C(30) bond length is 2.01 Å. The C(1)-C(38) bond length is 1.43 Å. The C(1)-C(5) bond length is 1.72 Å. There is one shorter (1.39 Å) and one longer (1.44 Å) C(1)-C(6) bond length. In the second C site, C(2) is bonded in a 4-coordinate geometry to one C(1), one C(3), one C(30), and one C(5) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(30) bond length is 1.79 Å. The C(2)-C(5) bond length is 1.91 Å. In the third C site, C(3) is bonded in a 3-coordinate geometry to one C(2), one C(37), and one C(4) atom. The C(3)-C(37) bond length is 1.81 Å. The C(3)-C(4) bond length is 1.39 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(39), and one C(5) atom. The C(4)-C(39) bond length is 1.40 Å. The C(4)-C(5) bond length is 1.39 Å. In the fifth C site, C(5) is bonded in a 5-coordinate geometry to one C(1), one C(2), one C(30), one C(4), and one C(6) atom. The C(5)-C(30) bond length is 1.40 Å. The C(5)-C(6) bond length is 1.39 Å. In the sixth C site, C(6) is bonded in a 4-coordinate geometry to one C(5), one C(6), and two equivalent C(1) atoms. The C(6)-C(6) bond length is 1.19 Å. In the seventh C site, C(7) is bonded in a bent 120 degrees geometry to one C(21), one O(1), and one O(6) atom. The C(7)-C(21) bond length is 1.70 Å. The C(7)-O(1) bond length is 1.23 Å. The C(7)-O(6) bond length is 1.15 Å. In the eighth C site, C(8) is bonded in a 4-coordinate geometry to one C(33), one C(34), one C(35), and one C(9) atom. The C(8)-C(33) bond length is 1.52 Å. The C(8)-C(34) bond length is 1.19 Å. The C(8)-C(35) bond length is 1.32 Å. The C(8)-C(9) bond length is 1.39 Å. In the ninth C site, C(9) is bonded in a bent 120 degrees geometry to one C(10) and one C(8) atom. The C(9)-C(10) bond length is 1.39 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 O(9) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-O(9) bond length is 1.41 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(39) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-C(39) bond length is 1.51 Å. In the twelfth C site, C(12) is bonded in a 4-coordinate geometry to one C(11), one C(13), and two equivalent C(32) atoms. The C(12)-C(13) bond length is 1.39 Å. There is one shorter (1.37 Å) and one longer (1.66 Å) C(12)-C(32) bond length. In the thirteenth C site, C(13) is bonded in a 2-coordinate geometry to one C(12), one C(34), one C(35), and one C(44) atom. The C(13)-C(34) bond length is 0.83 Å. The C(13)-C(35) bond length is 1.26 Å. The C(13)-C(44) bond length is 1.44 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(15), one C(19), and one C(36) atom. The C(14)-C(15) bond length is 1.39 Å. The C(14)-C(19) bond length is 1.39 Å. The C(14)-C(36) bond length is 1.49 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(14), one C(16), and one H(1) atom. The C(15)-C(16) bond length is 1.39 Å. The C(15)-H(1) bond length is 0.95 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(26) atom. The C(16)-C(17) bond length is 1.39 Å. The C(16)-C(26) bond length is 1.45 Å. In the seventeenth C site, C(17) is bonded in a distorted single-bond geometry to one C(16), one C(18), and one H(2) atom. The C(17)-C(18) bond length is 1.39 Å. The C(17)-H(2) bond length is 0.95 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(27) atom. The C(18)-C(19) bond length is 1.39 Å. The C(18)-C(27) bond length is 1.39 Å. In the nineteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(14), one C(18), and one H(3) atom. The C(19)-H(3) bond length is 0.95 Å. In the twentieth C site, C(20) is bonded in a distorted single-bond geometry to one C(21), one C(25), and one H(4) atom. The C(20)-C(21) bond length is 1.39 Å. The C(20)-C(25) bond length is 1.39 Å. The C(20)-H(4) bond length is 0.95 Å. In the twenty-first C site, C(21) is bonded in a trigonal planar geometry to one C(20), one C(22), and one C(7) atom. The C(21)-C(22) bond length is 1.39 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(5) atom. The C(22)-C(23) bond length is 1.39 Å. The C(22)-H(5) 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(24), and one C(29) atom. The C(23)-C(24) bond length is 1.39 Å. The C(23)-C(29) bond length is 1.43 Å. In the twenty-fourth C site, C(24) is bonded in a distorted single-bond geometry to one C(23), one C(25), and one H(6) atom. The C(24)-C(25) bond length is 1.39 Å. The C(24)-H(6) bond length is 0.95 Å. In the twenty-fifth C site, C(25) is bonded in a trigonal planar geometry to one C(20), one C(24), and one C(28) atom. The C(25)-C(28) bond length is 1.46 Å. In the twenty-sixth C site, C(26) is bonded in a distorted bent 120 degrees geometry to one C(16), one O(3), and one O(8) atom. The C(26)-O(3) bond length is 1.25 Å. The C(26)-O(8) bond length is 1.21 Å. In the twenty-seventh C site, C(27) is bonded in a distorted bent 120 degrees geometry to one C(18), one O(2), and one O(5) atom. The C(27)-O(2) bond length is 1.33 Å. The C(27)-O(5) bond length is 1.42 Å. In the twenty-eighth C site, C(28) is bonded in a bent 120 degrees geometry to one C(25), one O(4), and one O(7) atom. The C(28)-O(4) bond length is 1.32 Å. The C(28)-O(7) bond length is 1.24 Å. In the twenty-ninth C site, C(29) is bonded in a linear geometry to one C(23) and one C(33) atom. The C(29)-C(33) bond length is 1.22 Å. In the thirtieth C site, C(30) is bonded in a 5-coordinate geometry to one C(1), one C(2), one C(38), one C(40), and one C(5) atom. The C(30)-C(38) bond length is 2.11 Å. The C(30)-C(40) bond length is 1.37 Å. In the thirty-first C site, C(31) is bonded in a single-bond geometry to one O(9) atom. The C(31)-O(9) bond length is 1.45 Å. In the thirty-second C site, C(32) is bonded in a 3-coordinate geometry to one C(35) and two equivalent C(12) atoms. The C(32)-C(35) bond length is 1.39 Å. In the thirty-third C site, C(33) is bonded in a 3-coordinate geometry to one C(29), one C(34), and one C(8) atom. The C(33)-C(34) bond length is 1.93 Å. In the thirty-fourth C site, C(34) is bonded in a 2-coordinate geometry to one C(13), one C(33), one C(44), and one C(8) atom. The C(34)-C(44) bond length is 1.36 Å. In the thirty-fifth C site, C(35) is bonded in a 3-coordinate geometry to one C(13), one C(32), and one C(8) atom. In the thirty-sixth C site, C(36) is bonded in a bent 150 degrees geometry to one C(14) and one C(38) atom. The C(36)-C(38) bond length is 1.24 Å. In the thirty-seventh C site, C(37) is bonded in a single-bond geometry to one C(3) atom. In the thirty-eighth C site, C(38) is bonded in a distorted linear geometry to one C(1), one C(30), and one C(36) atom. In the thirty-ninth C site, C(39) is bonded in a trigonal planar geometry to one C(11), one C(4), and one C(41) atom. The C(39)-C(41) bond length is 1.39 Å. In the fortieth C site, C(40) is bonded in a bent 120 degrees geometry to one C(30) and one C(41) atom. The C(40)-C(41) bond length is 1.42 Å. In the forty-first C site, C(41) is bonded in a distorted single-bond geometry to one C(39), one C(40), and one O(10) atom. The C(41)-O(10) bond length is 1.38 Å. In the forty-second C site, C(42) is bonded in a distorted single-bond geometry to one C(43) and one O(10) atom. The C(42)-C(43) bond length is 1.56 Å. The C(42)-O(10) bond length is 1.44 Å. In the forty-third C site, C(43) is bonded in a single-bond geometry to one C(42) atom. In the forty-fourth C site, C(44) is bonded in a 4-coordinate geometry to two equivalent C(13) and two equivalent C(34) atoms. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(15) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(17) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(19) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(20) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(22) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(24) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(7) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Cu(1) and one C(27) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(26) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(28) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(27) atom. In the sixth O site, O(6) is bonded in a distorted 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 Cu(1) and one C(28) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Cu(2) and one C(26) atom. In the ninth O site, O(9) is bonded in a distorted water-like geometry to one C(10) and one C(31) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one C(41) and one C(42) atom. Linkers: 1 [C][C]Oc1[c]c2c3c4c1C1=C5[C][C]6[C][C]7[C@]18[C][C@]1([C]8)[C]8[C][C]([C]C9=C1c1c(O[C][C])[c]c%10c%11c1[C]([C][C]O9)[C]2[C@@]1(C#Cc2cc(C([O])=O)cc(C([O])=O)c2)[C@@]32[C@@](C#Cc3cc(C([O])=O)cc(C([O])=O)c3)([C]%10[C]4[C][C]O5)[C@]%1112)[C@]8([C]=C=C1C=C(C([O])=O)[CH]C(C([O])=O)=C1)[C][C@@]67[C]=C=C1C=C(C([O])=O)[CH]C(C([O])=O)=C1 ,1 [C]#Cc1cc(C([O])=O)cc(C([O])=O)c1.[C]#Cc1cc(C([O])=O)cc(C([O])=O)c1.[C][C]Oc1[c]c2c3c4c1C1=C5[C][C]6[C][C]7[C]6[C][C]6[C]8[C]C9=C(c%10c(O[C][C])[c]c%11c%12c%10[C]([C][C]O9)[C]2[C@]2(C#Cc9cc(C([O])=O)cc(C([O])=O)c9)[C@]39[C@](C#Cc3cc(C([O])=O)cc(C([O])=O)c3)([C]%11[C]4[C][C]O5)[C@@]%1229)[C@@]2([C][C@]71[C]2)[C]6[C]8. Metal clusters: 4 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: scu. The MOF has largest included sphere 11.38 A, density 0.70 g/cm3, surface area 3771.45 m2/g, accessible volume 1.03 cm3/g

YEDKUO_clean

Cr3C42O13 crystallizes in the hexagonal P-62c space group. Cr(1) is bonded in a single-bond geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. The Cr(1)-O(3) bond length is 2.01 Å. Both Cr(1)-O(1) bond lengths are 1.98 Å. Both Cr(1)-O(2) bond lengths are 2.08 Å. There are seven inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.47 Å. The C(1)-O(1) bond length is 1.19 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 1.47 Å. The C(2)-C(7) bond length is 1.44 Å. In the third C site, C(3) is bonded in a bent 120 degrees geometry to one C(2) and one C(4) atom. The C(3)-C(4) bond length is 1.45 Å. In the fourth C site, C(4) is bonded in a bent 120 degrees geometry to one C(3) and one C(5) atom. 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(4), one C(5), and one C(6) atom. The C(5)-C(5) bond length is 1.47 Å. The C(5)-C(6) bond length is 1.32 Å. In the sixth C site, C(6) is bonded in a single-bond geometry to 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 distorted bent 120 degrees geometry to one C(2) and one C(6) atom. There are three inequivalent O sites. In the first O site, O(3) is bonded in a trigonal planar geometry to three equivalent Cr(1) atoms. In the second O site, O(1) is bonded in a bent 150 degrees geometry to one Cr(1) and one C(1) atom. In the third O site, O(2) is bonded in a bent 120 degrees geometry to one Cr(1) and one C(1) atom. Linkers: 6 [O]C(=O)c1[c][c]c(-c2[c][c]c(C([O])=O)[c][c]2)[c][c]1. Metal clusters: 2 [C]1O[Cr]23O[C]O[Cr]45(O1)O[C]O[Cr](O[C]O2)(O[C]O3)(O[C]O4)O5. RCSR code: acs. The MOF has largest included sphere 6.88 A, density 0.83 g/cm3, surface area 4116.81 m2/g, accessible volume 0.76 cm3/g

NUNTOH_clean

Co2P3(O5F)2 crystallizes in the tetragonal P-4n2 space group. Co(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form CoO4 trigonal pyramids that share corners with three equivalent P(1)O3F tetrahedra. The Co(1)-O(1) bond length is 2.06 Å. The Co(1)-O(3) bond length is 1.94 Å. The Co(1)-O(4) bond length is 1.96 Å. The Co(1)-O(5) bond length is 1.94 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), one O(5), and one F(1) atom to form PO3F tetrahedra that share corners with three equivalent Co(1)O4 trigonal pyramids. The P(1)-O(3) bond length is 1.51 Å. The P(1)-O(4) bond length is 1.52 Å. The P(1)-O(5) bond length is 1.54 Å. The P(1)-F(1) bond length is 1.54 Å. In the second P site, P(2) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. Both P(2)-O(1) bond lengths are 1.46 Å. Both P(2)-O(2) bond lengths are 1.82 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Co(1) and one P(2) atom. In the second O site, O(2) is bonded in a single-bond geometry to one P(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Co(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Co(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Co(1) and one P(1) atom. F(1) is bonded in a single-bond geometry to one P(1) atom. Linkers: 8 [O]P([O])(=O)F ,4 [O]P([O])([O])=O. Metal clusters: 8 [Co]. The MOF has largest included sphere 4.10 A, density 1.65 g/cm3, surface area 2837.88 m2/g, accessible volume 0.27 cm3/g

VAPFUP_clean

SrPtC14H6(NO)4 crystallizes in the triclinic P-1 space group. Sr(1) is bonded in a 7-coordinate geometry to one N(4), one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms. The Sr(1)-N(4) bond length is 2.68 Å. The Sr(1)-O(3) bond length is 2.73 Å. The Sr(1)-O(4) bond length is 2.65 Å. There is one shorter (2.56 Å) and one longer (2.77 Å) Sr(1)-O(1) bond length. There is one shorter (2.61 Å) and one longer (2.71 Å) Sr(1)-O(2) bond length. Pt(1) is bonded in a rectangular see-saw-like geometry to one C(13), one C(14), one N(1), and one N(2) atom. The Pt(1)-C(13) bond length is 1.97 Å. The Pt(1)-C(14) bond length is 1.97 Å. The Pt(1)-N(1) bond length is 2.01 Å. The Pt(1)-N(2) bond length is 2.04 Å. There are fourteen 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 1.41 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 1.39 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(11), one C(2), and one C(4) atom. The C(3)-C(11) bond length is 1.54 Å. The C(3)-C(4) 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), one C(5), and one H(3) atom. The C(4)-C(5) bond length is 1.41 Å. The C(4)-H(3) 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 1.42 Å. The C(5)-N(1) bond length is 1.37 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(2) atom. The C(6)-C(7) bond length is 1.38 Å. The C(6)-N(2) bond length is 1.37 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 H(4) atom. The C(7)-C(8) bond length is 1.39 Å. The C(7)-H(4) bond length is 0.95 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(12), one C(7), and one C(9) atom. The C(8)-C(12) bond length is 1.57 Å. The C(8)-C(9) 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(5) atom. The C(9)-H(5) bond length is 0.94 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(6) atom. The C(10)-N(2) bond length is 1.33 Å. The C(10)-H(6) bond length is 0.94 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(1), and one O(2) atom. The C(11)-O(1) bond length is 1.22 Å. The C(11)-O(2) bond length is 1.22 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(3), and one O(4) atom. The C(12)-O(3) bond length is 1.23 Å. The C(12)-O(4) bond length is 1.26 Å. In the thirteenth C site, C(13) is bonded in a linear geometry to one Pt(1) and one N(3) atom. The C(13)-N(3) bond length is 1.11 Å. In the fourteenth C site, C(14) is bonded in a linear geometry to one Pt(1) and one N(4) atom. The C(14)-N(4) bond length is 1.14 Å. There are four 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(10), and one C(6) atom. In the third N site, N(3) is bonded in a single-bond geometry to one C(13) atom. In the fourth N site, N(4) is bonded in a distorted linear geometry to one Sr(1) and one C(14) 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(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(7) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(10) 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 Sr(1) and one C(11) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Sr(1) and one C(11) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Sr(1) and one C(12) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Sr(1) and one C(12) atom. Linkers: 2 [O]C(=O)c1ccnc(-c2cc(C([O])=O)ccn2)c1. Metal clusters: 2 [Sr] ,2 [Pt]. The MOF has largest included sphere 5.16 A, density 2.08 g/cm3, surface area 2813.77 m2/g, accessible volume 0.16 cm3/g

KINFAQ_clean

TmH6(C2O)6 crystallizes in the monoclinic C2/c space group. Tm(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 Tm(1)-O(1) bond length is 2.26 Å. The Tm(1)-O(2) bond length is 2.28 Å. The Tm(1)-O(3) bond length is 2.22 Å. The Tm(1)-O(4) bond length is 2.31 Å. The Tm(1)-O(5) bond length is 2.31 Å. The Tm(1)-O(6) bond length is 2.29 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 1.58 Å. The C(1)-O(1) bond length is 1.24 Å. The C(1)-O(2) bond length is 1.19 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(8) atom. The C(2)-C(3) bond length is 1.33 Å. The C(2)-C(8) bond length is 1.36 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 distorted single-bond geometry to one C(5) and one H(2) atom. The C(4)-C(5) bond length is 1.42 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(7) atom. The C(5)-C(6) bond length is 1.47 Å. The C(5)-C(7) bond length is 1.45 Å. In the sixth C site, C(6) is bonded in a 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 1.26 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 1.45 Å. The C(7)-H(3) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(2), one C(7), and one H(4) atom. The C(8)-H(4) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(5), and one O(6) atom. The C(9)-C(10) bond length is 1.51 Å. The C(9)-O(5) bond length is 1.24 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(12), and one C(9) atom. The C(10)-C(11) bond length is 1.37 Å. The C(10)-C(12) bond length is 1.35 Å. In the eleventh C site, C(11) is bonded in a single-bond geometry to one C(10) and one H(5) atom. The C(11)-H(5) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(10) and one H(6) atom. The C(12)-H(6) bond length is 0.93 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(11) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(12) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Tm(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Tm(1) and one C(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Tm(1) and one C(6) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Tm(1) and one C(6) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Tm(1) and one C(9) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Tm(1) and one C(9) atom. Linkers: 6 [O]C(=O)c1ccc(C([O])=O)cc1. Metal clusters: 4 [Tm]. The MOF has largest included sphere 7.62 A, density 1.35 g/cm3, surface area 2920.83 m2/g, accessible volume 0.44 cm3/g

ILIQIF_clean

CdC10NH6O4(CH)4 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two isobutylene molecules and one CdC10NH6O4 cluster. In the CdC10NH6O4 cluster, Cd(1) is bonded in a 5-coordinate geometry to one N(1), one O(1), one O(2), one O(3), and one O(4) atom. The Cd(1)-N(1) bond length is 2.30 Å. The Cd(1)-O(1) bond length is 2.40 Å. The Cd(1)-O(2) bond length is 2.35 Å. The Cd(1)-O(3) bond length is 2.38 Å. The Cd(1)-O(4) bond length is 2.23 Å. There are ten inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.48 Å. The C(1)-O(1) bond length is 1.27 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 1.39 Å. The C(2)-C(4) bond length is 1.35 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(2) and one H(2) atom. The C(4)-H(2) bond length is 0.95 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 1.47 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(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 1.42 Å. The C(6)-C(8) bond length is 1.40 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(6) and one H(3) atom. The C(7)-H(3) bond length is 0.97 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(6) and one H(4) atom. The C(8)-H(4) bond length is 0.96 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(5) atom. The C(9)-N(1) bond length is 1.35 Å. The C(9)-H(5) bond length is 0.96 Å. In the tenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(8) atom. The C(13)-N(1) bond length is 1.35 Å. The C(13)-H(8) bond length is 0.97 Å. N(1) is bonded in a trigonal planar geometry to one Cd(1), one C(13), and one C(9) atom. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(13) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cd(1) and one C(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Cd(1) and one C(5) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one Cd(1) and one C(5) atom. Linkers: 2 [O]C(=O)c1ccc(C([O])=O)cc1 ,1 c1cc(CCc2ccncc2)ccn1. Metal clusters: 1 [C]1O[Cd]2(O1)O[C]O[Cd]1(O[C]O1)O[C]O2. The MOF has largest included sphere 4.11 A, density 1.45 g/cm3, surface area 4069.84 m2/g, accessible volume 0.28 cm3/g

GITTUZ_clean

ZnC6N5H3O2(CH)4 crystallizes in the hexagonal P6_3/mmc space group. The structure consists of twenty-four 1,3-butadiene molecules inside a ZnC6N5H3O2 framework. In the ZnC6N5H3O2 framework, Zn(1) is bonded in a tetrahedral geometry to one N(1), one N(2), one N(3), and one N(4) atom. The Zn(1)-N(1) bond length is 1.99 Å. The Zn(1)-N(2) bond length is 1.99 Å. The Zn(1)-N(3) bond length is 1.92 Å. The Zn(1)-N(4) bond length is 2.08 Å. There are eight inequivalent C sites. In the first C site, C(9) is bonded in a trigonal planar geometry to two equivalent N(1) and one H(7) atom. Both C(9)-N(1) bond lengths are 1.30 Å. The C(9)-H(7) bond length is 0.95 Å. In the second C site, C(10) is bonded in a trigonal planar geometry to one N(5) and two equivalent N(2) atoms. The C(10)-N(5) bond length is 1.23 Å. Both C(10)-N(2) bond lengths are 1.40 Å. In the third C site, C(11) is bonded in a trigonal planar geometry to two equivalent N(3) and one H(8) atom. Both C(11)-N(3) bond lengths are 1.35 Å. The C(11)-H(8) bond length is 0.95 Å. In the fourth C site, C(12) is bonded in a distorted trigonal planar geometry to one N(6) and two equivalent N(4) atoms. The C(12)-N(6) bond length is 1.24 Å. Both C(12)-N(4) bond lengths are 1.32 Å. In the fifth 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 1.27 Å. In the sixth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(3) atom. The C(4)-N(2) bond length is 1.23 Å. The C(4)-H(3) bond length is 0.95 Å. In the seventh C site, C(5) is bonded in a distorted single-bond geometry to one N(3) atom. The C(5)-N(3) bond length is 1.43 Å. In the eighth C site, C(8) is bonded in a 3-coordinate geometry to one C(8), one N(4), and one H(6) atom. The C(8)-C(8) bond length is 1.12 Å. The C(8)-N(4) bond length is 1.45 Å. The C(8)-H(6) bond length is 0.95 Å. There are six inequivalent N sites. In the first N site, N(5) is bonded in a trigonal planar geometry to one C(10) and two equivalent O(1) atoms. Both N(5)-O(1) bond lengths are 1.25 Å. In the second N site, N(6) is bonded in a trigonal planar geometry to one C(12) and two equivalent O(2) atoms. Both N(6)-O(2) bond lengths are 1.14 Å. In the third N site, N(1) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(1), and one C(9) atom. In the fourth N site, N(2) is bonded in a trigonal planar geometry to one Zn(1), one C(10), and one C(4) atom. In the fifth N site, N(3) is bonded in a trigonal planar geometry to one Zn(1), one C(11), and one C(5) atom. In the sixth N site, N(4) is bonded in a trigonal planar geometry to one Zn(1), one C(12), and one C(8) atom. There are four 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(6) is bonded in a single-bond geometry to one C(8) atom. In the third H site, H(7) is bonded in a single-bond geometry to one C(9) atom. In the fourth H site, H(8) is bonded in a single-bond geometry to one C(11) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one N(5) atom. In the second O site, O(2) is bonded in a single-bond geometry to one N(6) atom. Linkers: 24 C1=Nc2ccccc2[N]1 ,17 O=[N+]([O-])C1=NC=C[N]1 ,7 O=[N+]([O-])C1=N[CH]C=N1. Metal clusters: 24 [Zn]. The MOF has largest included sphere 10.86 A, density 1.03 g/cm3, surface area 4319.76 m2/g, accessible volume 0.57 cm3/g

WEYQAU04_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 2.29 Å. The Mn(1)-O(2) bond length is 2.19 Å. The Mn(1)-O(3) bond length is 2.23 Å. The Mn(1)-O(4) bond length is 2.34 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 distorted bent 120 degrees geometry to one C(7), one O(2), and one O(4) atom. The C(1)-C(7) bond length is 1.52 Å. The C(1)-O(2) bond length is 1.23 Å. The C(1)-O(4) bond length is 1.27 Å. In the second C site, C(2) is bonded in a bent 120 degrees geometry to one C(3), one O(1), and one O(3) atom. The C(2)-C(3) bond length is 1.51 Å. The C(2)-O(1) bond length is 1.27 Å. The C(2)-O(3) bond length is 1.23 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(8), and one C(9) atom. The C(3)-C(8) bond length is 1.39 Å. The C(3)-C(9) bond length is 1.39 Å. In the fourth C site, C(4) is bonded in a bent 120 degrees geometry to one C(6), one O(5), and one O(6) atom. The C(4)-C(6) bond length is 1.50 Å. The C(4)-O(5) bond length is 1.27 Å. The C(4)-O(6) bond length is 1.26 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(6), one C(7), and one H(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)-H(1) bond length is 0.95 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(8) atom. The C(6)-C(8) bond length is 1.39 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(1), one C(5), and one C(9) atom. The C(7)-C(9) bond length is 1.39 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(3), one C(6), and one H(2) atom. The C(8)-H(2) bond length is 0.95 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(3), one C(7), and one H(3) atom. The C(9)-H(3) 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(5) 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(9) 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(2) 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(2) atom. In the fourth O site, O(4) is bonded in an L-shaped geometry to one Mn(1) and one C(1) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one Mn(1) and one C(4) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(4) 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 4.48 A, density 1.15 g/cm3, surface area 3814.58 m2/g, accessible volume 0.49 cm3/g

BIHBAX_clean

Cr3Ag3C36N6H24O13 crystallizes in the tetragonal P4_12_12 space group. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(10), one O(12), one O(2), and one O(7) atom to form corner-sharing CrO5 square pyramids. The Cr(1)-O(1) bond length is 1.85 Å. The Cr(1)-O(10) bond length is 1.91 Å. The Cr(1)-O(12) bond length is 1.93 Å. The Cr(1)-O(2) bond length is 1.98 Å. The Cr(1)-O(7) bond length is 1.83 Å. In the second Cr site, Cr(2) is bonded to one O(1), one O(13), one O(5), one O(6), and one O(9) atom to form corner-sharing CrO5 square pyramids. The Cr(2)-O(1) bond length is 2.11 Å. The Cr(2)-O(13) bond length is 2.02 Å. The Cr(2)-O(5) bond length is 1.99 Å. The Cr(2)-O(6) bond length is 1.88 Å. The Cr(2)-O(9) bond length is 1.92 Å. In the third Cr site, Cr(3) is bonded to one O(1), one O(11), one O(3), one O(4), and one O(8) atom to form distorted corner-sharing CrO5 square pyramids. The Cr(3)-O(1) bond length is 1.73 Å. The Cr(3)-O(11) bond length is 1.89 Å. The Cr(3)-O(3) bond length is 1.95 Å. The Cr(3)-O(4) bond length is 1.85 Å. The Cr(3)-O(8) bond length is 1.93 Å. There are four inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a bent 150 degrees geometry to one N(2) and one N(4) atom. The Ag(1)-N(2) bond length is 2.10 Å. The Ag(1)-N(4) bond length is 2.26 Å. In the second Ag site, Ag(2) is bonded in a bent 150 degrees geometry to one N(3) and one N(5) atom. The Ag(2)-N(3) bond length is 2.17 Å. The Ag(2)-N(5) bond length is 2.11 Å. In the third Ag site, Ag(3) is bonded in a linear geometry to two equivalent N(6) atoms. Both Ag(3)-N(6) bond lengths are 2.09 Å. In the fourth Ag site, Ag(4) is bonded in a bent 150 degrees geometry to two equivalent N(1) atoms. Both Ag(4)-N(1) bond lengths are 2.05 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(2), one O(2), and one O(3) atom. The C(1)-C(2) bond length is 1.49 Å. The C(1)-O(2) bond length is 1.24 Å. The C(1)-O(3) bond length is 1.22 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 1.38 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 1.39 Å. The C(3)-H(1) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(3), one N(1), and one H(2) atom. The C(4)-N(1) bond length is 1.34 Å. The C(4)-H(2) bond length is 0.94 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(6), one N(1), and one H(3) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-N(1) bond length is 1.34 Å. The C(5)-H(3) bond length is 0.95 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(4) atom. The C(6)-H(4) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a bent 120 degrees geometry to one C(8), one O(4), and one O(5) atom. The C(7)-C(8) bond length is 1.47 Å. The C(7)-O(4) bond length is 1.19 Å. The C(7)-O(5) bond length is 1.26 Å. In the eighth 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 1.38 Å. The C(8)-C(9) bond length is 1.40 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 1.39 Å. The C(9)-H(5) bond length is 0.95 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(9), one N(2), and one H(6) atom. The C(10)-N(2) bond length is 1.34 Å. The C(10)-H(6) bond length is 0.95 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal planar geometry to one C(12), one N(2), and one H(7) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-N(2) bond length is 1.34 Å. The C(11)-H(7) bond length is 0.95 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(11), one C(8), and one H(8) atom. The C(12)-H(8) bond length is 0.95 Å. In the thirteenth C site, C(13) is bonded in a bent 120 degrees geometry to one C(14), one O(6), and one O(7) atom. The C(13)-C(14) bond length is 1.51 Å. The C(13)-O(6) bond length is 1.23 Å. The C(13)-O(7) bond length is 1.29 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 1.38 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(14), one C(16), and one H(9) atom. The C(15)-C(16) bond length is 1.39 Å. The C(15)-H(9) bond length is 0.95 Å. In the sixteenth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(15), one N(3), and one H(10) atom. The C(16)-N(3) bond length is 1.34 Å. The C(16)-H(10) bond length is 0.95 Å. In the seventeenth C site, C(17) is bonded in a distorted trigonal planar geometry to one C(18), one N(3), and one H(11) atom. The C(17)-C(18) bond length is 1.39 Å. The C(17)-N(3) bond length is 1.34 Å. The C(17)-H(11) bond length is 0.95 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(14), one C(17), and one H(12) atom. The C(18)-H(12) bond length is 0.95 Å. In the nineteenth C site, C(19) is bonded in a bent 120 degrees geometry to one C(20), one O(8), and one O(9) atom. The C(19)-C(20) bond length is 1.46 Å. The C(19)-O(8) bond length is 1.18 Å. The C(19)-O(9) bond length is 1.22 Å. In the twentieth C site, C(20) is bonded in a trigonal planar geometry to one C(19), one C(21), and one C(24) atom. The C(20)-C(21) bond length is 1.39 Å. The C(20)-C(24) bond length is 1.38 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(13) atom. The C(21)-C(22) bond length is 1.39 Å. The C(21)-H(13) 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 N(4), and one H(14) atom. The C(22)-N(4) bond length is 1.34 Å. The C(22)-H(14) bond length is 0.95 Å. In the twenty-third C site, C(23) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(15) atom. The C(23)-N(4) bond length is 1.34 Å. The C(23)-H(15) bond length is 0.95 Å. In the twenty-fourth C site, C(24) is bonded in a distorted single-bond geometry to one C(20) and one H(16) atom. The C(24)-H(16) bond length is 0.95 Å. In the twenty-fifth C site, C(25) is bonded in a bent 120 degrees geometry to one C(26), one O(10), and one O(11) atom. The C(25)-C(26) bond length is 1.47 Å. The C(25)-O(10) bond length is 1.23 Å. The C(25)-O(11) bond length is 1.23 Å. In the twenty-sixth C site, C(26) is bonded in a trigonal planar geometry to one C(25), one C(27), and one C(30) atom. The C(26)-C(27) bond length is 1.39 Å. The C(26)-C(30) bond length is 1.38 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(17) atom. The C(27)-C(28) bond length is 1.39 Å. The C(27)-H(17) bond length is 0.95 Å. In the twenty-eighth C site, C(28) is bonded in a distorted trigonal planar geometry to one C(27), one N(5), and one H(18) atom. The C(28)-N(5) bond length is 1.34 Å. The C(28)-H(18) bond length is 0.95 Å. In the twenty-ninth C site, C(29) is bonded in a distorted trigonal planar geometry to one C(30), one N(5), and one H(19) atom. The C(29)-C(30) bond length is 1.39 Å. The C(29)-N(5) bond length is 1.34 Å. The C(29)-H(19) bond length is 0.95 Å. In the thirtieth C site, C(30) is bonded in a distorted single-bond geometry to one C(26), one C(29), and one H(20) atom. The C(30)-H(20) bond length is 0.95 Å. In the thirty-first C site, C(31) is bonded in a bent 120 degrees geometry to one C(32), one O(12), and one O(13) atom. The C(31)-C(32) bond length is 1.50 Å. The C(31)-O(12) bond length is 1.25 Å. The C(31)-O(13) bond length is 1.23 Å. In the thirty-second C site, C(32) is bonded in a trigonal planar geometry to one C(31), one C(33), and one C(36) atom. The C(32)-C(33) bond length is 1.39 Å. The C(32)-C(36) bond length is 1.38 Å. In the thirty-third C site, C(33) is bonded in a distorted single-bond geometry to one C(32), one C(34), and one H(21) atom. The C(33)-C(34) bond length is 1.39 Å. The C(33)-H(21) bond length is 0.95 Å. In the thirty-fourth C site, C(34) is bonded in a distorted trigonal planar geometry to one C(33), one N(6), and one H(22) atom. The C(34)-N(6) bond length is 1.33 Å. The C(34)-H(22) 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(36), one N(6), and one H(23) atom. The C(35)-C(36) bond length is 1.39 Å. The C(35)-N(6) bond length is 1.34 Å. The C(35)-H(23) 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(32), one C(35), and one H(24) atom. The C(36)-H(24) bond length is 0.95 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Ag(4), one C(4), 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(11) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Ag(2), one C(16), and one C(17) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Ag(1), one C(22), and one C(23) atom. In the fifth N site, N(5) is bonded in a distorted trigonal planar geometry to one Ag(2), one C(28), and one C(29) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Ag(3), one C(34), and one C(35) atom. There are twenty-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(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(11) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(12) 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(16) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(17) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(18) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(21) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(22) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(23) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(24) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(27) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(28) atom. In the nineteenth H site, H(19) is bonded in a single-bond geometry to one C(29) atom. In the twentieth H site, H(20) is bonded in a single-bond geometry to one C(30) atom. In the twenty-first H site, H(21) is bonded in a single-bond geometry to one C(33) atom. In the twenty-second H site, H(22) is bonded in a single-bond geometry to one C(34) atom. In the twenty-third H site, H(23) is bonded in a single-bond geometry to one C(35) atom. In the twenty-fourth H site, H(24) is bonded in a single-bond geometry to one C(36) atom. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Cr(1), one Cr(2), and one Cr(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Cr(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cr(3) and one C(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Cr(3) and one C(7) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Cr(2) and one C(7) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Cr(2) and one C(13) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Cr(1) and one C(13) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Cr(3) and one C(19) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Cr(2) and one C(19) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Cr(1) and one C(25) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Cr(3) and one C(25) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Cr(1) and one C(31) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Cr(2) and one C(31) atom. Linkers: 48 [O]C(=O)c1ccncc1. Metal clusters: 8 [C]1O[Cr]23O[C]O[Cr]45(O1)O[C]O[Cr](O[C]O2)(O[C]O3)(O[C]O4)O5 ,24 [Ag]. The MOF has largest included sphere 18.57 A, density 0.32 g/cm3, surface area 3552.23 m2/g, accessible volume 2.61 cm3/g

OBAFEF_clean

TbCu4C18H12I4(NO2)3 crystallizes in the monoclinic P2_1/c space group. Tb(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Tb(1)-O(1) bond length is 2.35 Å. The Tb(1)-O(2) bond length is 2.30 Å. The Tb(1)-O(3) bond length is 2.32 Å. The Tb(1)-O(4) bond length is 2.32 Å. The Tb(1)-O(5) bond length is 2.39 Å. The Tb(1)-O(6) bond length is 2.33 Å. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one I(2), one I(4), and two equivalent I(1) atoms to form distorted corner-sharing CuI4 tetrahedra. The Cu(1)-I(2) bond length is 2.69 Å. The Cu(1)-I(4) bond length is 2.67 Å. There is one shorter (2.68 Å) and one longer (2.76 Å) Cu(1)-I(1) bond length. In the second Cu site, Cu(2) is bonded in a distorted single-bond geometry to one N(2), one I(1), one I(3), and one I(4) atom. The Cu(2)-N(2) bond length is 2.03 Å. The Cu(2)-I(1) bond length is 2.76 Å. The Cu(2)-I(3) bond length is 2.77 Å. The Cu(2)-I(4) bond length is 2.69 Å. In the third Cu site, Cu(3) is bonded in a distorted single-bond geometry to one N(3), one I(1), one I(2), and one I(3) atom. The Cu(3)-N(3) bond length is 2.05 Å. The Cu(3)-I(1) bond length is 2.76 Å. The Cu(3)-I(2) bond length is 2.71 Å. The Cu(3)-I(3) bond length is 2.71 Å. In the fourth Cu site, Cu(4) is bonded in a 1-coordinate geometry to one N(1), one I(2), one I(3), and one I(4) atom. The Cu(4)-N(1) bond length is 2.06 Å. The Cu(4)-I(2) bond length is 2.82 Å. The Cu(4)-I(3) bond length is 2.60 Å. The Cu(4)-I(4) bond length is 2.69 Å. There are eighteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one N(1), and one H(1) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-N(1) bond length is 1.39 Å. The C(1)-H(1) bond length is 0.95 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(2) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-H(2) bond length is 0.95 Å. In the third C site, C(3) is bonded in a 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 1.55 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 1.39 Å. The C(5)-H(4) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(1), and one O(2) atom. The C(6)-O(1) bond length is 1.27 Å. The C(6)-O(2) bond length is 1.25 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(8), one N(2), and one H(5) atom. The C(7)-C(8) bond length is 1.39 Å. The C(7)-N(2) bond length is 1.39 Å. The C(7)-H(5) bond length is 0.95 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(7), one C(9), and one H(6) atom. The C(8)-C(9) bond length is 1.39 Å. The C(8)-H(6) bond length is 0.95 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one 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 1.54 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(7) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-H(7) bond length is 0.95 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal planar geometry to one C(10), one N(2), and one H(8) atom. The C(11)-N(2) bond length is 1.39 Å. The C(11)-H(8) bond length is 0.95 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(3), and one O(4) atom. The C(12)-O(3) bond length is 1.27 Å. The C(12)-O(4) bond length is 1.26 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(9) atom. The C(13)-N(3) bond length is 1.39 Å. The C(13)-H(9) bond length is 0.95 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(15) and one H(10) atom. The C(14)-C(15) bond length is 1.39 Å. The C(14)-H(10) bond length is 0.95 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(18) atom. The C(15)-C(16) bond length is 1.39 Å. The C(15)-C(18) bond length is 1.54 Å. In the sixteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(15), one C(17), and one H(11) atom. The C(16)-C(17) bond length is 1.39 Å. The C(16)-H(11) bond length is 0.95 Å. In the seventeenth C site, C(17) is bonded in a distorted trigonal planar geometry to one C(16), one N(3), and one H(12) atom. The C(17)-N(3) bond length is 1.39 Å. The C(17)-H(12) bond length is 0.95 Å. In the eighteenth C site, C(18) is bonded in a bent 120 degrees geometry to one C(15), one O(5), and one O(6) atom. The C(18)-O(5) bond length is 1.25 Å. The C(18)-O(6) 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 Cu(4), one C(1), and one C(5) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(2), one C(11), and one C(7) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cu(3), one C(13), and one C(17) 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(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(10) 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 single-bond geometry to one C(14) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(16) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(17) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Tb(1) and one C(6) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Tb(1) and one C(6) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Tb(1) and one C(12) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Tb(1) and one C(12) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Tb(1) and one C(18) atom. In the sixth O site, O(6) is bonded in a distorted linear geometry to one Tb(1) and one C(18) atom. There are four inequivalent I sites. In the first I site, I(1) is bonded in a 4-coordinate geometry to one Cu(2), one Cu(3), and two equivalent Cu(1) atoms. In the second I site, I(2) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(3), and one Cu(4) atom. In the third I site, I(3) is bonded in a 3-coordinate geometry to one Cu(2), one Cu(3), and one Cu(4) atom. In the fourth I site, I(4) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one Cu(4) atom. Linkers: 12 [O]C(=O)c1ccncc1. Metal clusters: 4 [Tb] ,16 [Cu]. The MOF has largest included sphere 4.97 A, density 2.38 g/cm3, surface area 2318.81 m2/g, accessible volume 0.19 cm3/g

XAPCOJ06_clean

VC8H4O5 crystallizes in the tetragonal I4_122 space group. V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 50°. Both V(1)-O(1) bond lengths are 1.99 Å. Both V(1)-O(2) bond lengths are 2.01 Å. Both V(1)-O(3) bond lengths are 1.93 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 1.38 Å. The C(4)-H(3) bond length is 0.94 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 1.54 Å. Both C(5)-C(3) bond lengths are 1.41 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 1.48 Å. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.28 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 1.43 Å. In the fifth C site, C(3) is bonded in a single-bond geometry to one C(2), one C(5), and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one 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 0.93 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 distorted bent 120 degrees geometry to one V(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one V(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent V(1) and one H(2) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)cc(-c2cc(C([O])=O)cc(C([O])=O)c2)c1. Metal clusters: 8 [V]. The MOF has largest included sphere 7.33 A, density 1.12 g/cm3, surface area 3422.73 m2/g, accessible volume 0.47 cm3/g

KALFOU_clean

Ni2C22N4H16O9(C4H3)4(CH)2 crystallizes in the orthorhombic Fdd2 space group. The structure consists of sixteen 02329_fluka molecules and thirty-two isobutylene molecules inside a Ni2C22N4H16O9 framework. In the Ni2C22N4H16O9 framework, Ni(1) is bonded to one N(1), one N(2), one O(1), one O(2), one O(4), and one O(5) atom to form corner-sharing NiN2O4 octahedra. The corner-sharing octahedral tilt angles are 69°. The Ni(1)-N(1) bond length is 2.08 Å. The Ni(1)-N(2) bond length is 2.09 Å. The Ni(1)-O(1) bond length is 2.03 Å. The Ni(1)-O(2) bond length is 2.06 Å. The Ni(1)-O(4) bond length is 2.07 Å. The Ni(1)-O(5) bond length is 2.10 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 N(1) and one H(2) atom. The C(1)-N(1) bond length is 1.32 Å. The C(1)-H(2) bond length is 0.94 Å. In the second C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(5) atom. The C(5)-N(1) bond length is 1.35 Å. The C(5)-H(5) bond length is 0.94 Å. In the third C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(9) atom. The C(10)-N(2) bond length is 1.32 Å. The C(10)-H(9) bond length is 0.94 Å. In the fourth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(10) atom. The C(11)-N(2) bond length is 1.33 Å. The C(11)-H(10) bond length is 0.94 Å. In the fifth C site, C(13) is bonded in a trigonal planar geometry to one C(14), one C(18), and one C(20) atom. The C(13)-C(14) bond length is 1.38 Å. The C(13)-C(18) bond length is 1.39 Å. The C(13)-C(20) bond length is 1.52 Å. In the sixth C site, C(14) is bonded in a distorted single-bond geometry to one C(13) and one H(12) atom. The C(14)-H(12) bond length is 0.94 Å. In the seventh C site, C(16) is bonded in a single-bond geometry to one C(17) and one H(14) atom. The C(16)-C(17) bond length is 1.41 Å. The C(16)-H(14) bond length is 0.94 Å. In the eighth C site, C(17) is bonded in a trigonal planar geometry to one C(16), one C(18), and one C(19) atom. The C(17)-C(18) bond length is 1.40 Å. The C(17)-C(19) bond length is 1.52 Å. In the ninth C site, C(18) is bonded in a distorted single-bond geometry to one C(13), one C(17), and one H(15) atom. The C(18)-H(15) bond length is 0.94 Å. In the tenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one C(17), one O(3), and one O(4) atom. The C(19)-O(3) bond length is 1.24 Å. The C(19)-O(4) bond length is 1.26 Å. In the eleventh C site, C(20) is bonded in a bent 120 degrees geometry to one C(13), one O(1), and one O(2) atom. The C(20)-O(1) bond length is 1.27 Å. The C(20)-O(2) 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 Ni(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 Ni(1), one C(10), and one C(11) atom. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(5) atom. The H(1)-O(5) bond length is 0.87 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(5) atom. In the fourth H site, H(9) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(10) is bonded in a single-bond geometry to one C(11) atom. In the sixth H site, H(12) is bonded in a single-bond geometry to one C(14) 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(18) atom. There are five 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(20) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one C(20) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one C(19) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(19) atom. In the fifth O site, O(5) is bonded in a distorted L-shaped geometry to two equivalent Ni(1) and two equivalent H(1) atoms. Linkers: 4 [O]C(=O)c1cccc(C([O])=O)c1 ,2 c1cc([C@H]2[C@H](c3ccncc3)[C@@H](c3ccncc3)[C@@H]2c2ccncc2)ccn1. Metal clusters: 2 O.O=[C]O[Ni]1O[C]O[Ni](O[C]=O)O[C]O1. RCSR code: dia. The MOF has largest included sphere 6.47 A, density 0.94 g/cm3, surface area 4319.45 m2/g, accessible volume 0.66 cm3/g

LUKRIS_clean

Co2C41P4H27O16(CH)4(CH3)3 crystallizes in the monoclinic P2_1 space group. The structure consists of eight 02329_fluka molecules and six 02329_fluka molecules inside a Co2C41P4H27O16 framework. In the Co2C41P4H27O16 framework, there are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted T-shaped geometry to one O(1), one O(10), and one O(12) atom. The Co(1)-O(1) bond length is 2.07 Å. The Co(1)-O(10) bond length is 2.06 Å. The Co(1)-O(12) bond length is 2.11 Å. In the second Co site, Co(2) is bonded to one O(15), one O(16), one O(2), and one O(6) atom to form CoO4 tetrahedra that share a cornercorner with one P(1)CO3 tetrahedra, a cornercorner with one P(2)CO3 tetrahedra, a cornercorner with one P(3)CO3 tetrahedra, and a cornercorner with one P(4)CO3 tetrahedra. The Co(2)-O(15) bond length is 1.97 Å. The Co(2)-O(16) bond length is 1.95 Å. The Co(2)-O(2) bond length is 1.93 Å. The Co(2)-O(6) bond length is 1.94 Å. There are forty-one inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(20), one C(25), and one P(1) atom. The C(1)-C(20) bond length is 1.43 Å. The C(1)-C(25) bond length is 1.35 Å. The C(1)-P(1) bond length is 1.80 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(11), one C(21), and one C(22) atom. The C(2)-C(11) bond length is 1.41 Å. The C(2)-C(21) bond length is 1.40 Å. The C(2)-C(22) bond length is 1.41 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(19), one C(28), and one C(37) atom. The C(3)-C(19) bond length is 1.43 Å. The C(3)-C(28) bond length is 1.42 Å. The C(3)-C(37) bond length is 1.43 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(16), one C(17), and one P(2) atom. The C(4)-C(16) bond length is 1.41 Å. The C(4)-C(17) bond length is 1.42 Å. The C(4)-P(2) bond length is 1.78 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(19) and one O(5) atom. The C(5)-C(19) bond length is 1.37 Å. The C(5)-O(5) bond length is 1.39 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(11) and one H(1) atom. The C(6)-C(11) bond length is 1.42 Å. The C(6)-H(1) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(13), one C(38), and one C(9) atom. The C(7)-C(13) bond length is 1.41 Å. The C(7)-C(38) bond length is 1.44 Å. The C(7)-C(9) bond length is 1.42 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(22) and one O(3) atom. The C(8)-C(22) bond length is 1.39 Å. The C(8)-O(3) bond length is 1.38 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(29), one C(32), and one C(7) atom. The C(9)-C(29) bond length is 1.41 Å. The C(9)-C(32) bond length is 1.40 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(25), one C(30), and one C(31) atom. The C(10)-C(25) bond length is 1.42 Å. The C(10)-C(30) bond length is 1.46 Å. The C(10)-C(31) bond length is 1.40 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(16), one C(2), and one C(6) atom. The C(11)-C(16) bond length is 1.41 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(23) and one O(9) atom. The C(12)-C(23) bond length is 1.40 Å. The C(12)-O(9) bond length is 1.41 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(15), one C(23), and one C(7) atom. The C(13)-C(15) bond length is 1.37 Å. The C(13)-C(23) bond length is 1.50 Å. In the fourteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(13) and one O(7) atom. The C(15)-O(7) bond length is 1.39 Å. In the fifteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(11), one C(4), and one H(3) atom. The C(16)-H(3) bond length is 0.95 Å. In the sixteenth C site, C(17) is bonded in a distorted single-bond geometry to one C(4) and one H(4) atom. The C(17)-H(4) bond length is 0.95 Å. In the seventeenth C site, C(18) is bonded in a distorted single-bond geometry to one C(28) and one H(5) atom. The C(18)-C(28) bond length is 1.44 Å. The C(18)-H(5) bond length is 0.95 Å. In the eighteenth C site, C(19) is bonded in a trigonal planar geometry to one C(22), one C(3), and one C(5) atom. The C(19)-C(22) bond length is 1.49 Å. In the nineteenth C site, C(20) is bonded in a distorted single-bond geometry to one C(1) and one H(6) atom. The C(20)-H(6) bond length is 0.95 Å. In the twentieth C site, C(21) is bonded in a distorted single-bond geometry to one C(2) and one H(7) atom. The C(21)-H(7) bond length is 0.95 Å. In the twenty-first C site, C(22) is bonded in a trigonal planar geometry to one C(19), one C(2), and one C(8) atom. In the twenty-second C site, C(23) is bonded in a trigonal planar geometry to one C(12), one C(13), and one C(30) atom. The C(23)-C(30) bond length is 1.40 Å. In the twenty-third C site, C(25) is bonded in a distorted single-bond geometry to one C(1), one C(10), and one H(9) atom. The C(25)-H(9) bond length is 0.95 Å. In the twenty-fourth C site, C(27) is bonded in a distorted trigonal non-coplanar geometry to two equivalent H(11,12) and one O(3) atom. Both C(27)-H(11,12) bond lengths are 0.99 Å. The C(27)-O(3) bond length is 1.43 Å. In the twenty-fifth C site, C(28) is bonded in a trigonal planar geometry to one C(18), one C(3), and one C(45) atom. The C(28)-C(45) bond length is 1.39 Å. In the twenty-sixth C site, C(29) is bonded in a distorted single-bond geometry to one C(9) and one H(13) atom. The C(29)-H(13) bond length is 0.95 Å. In the twenty-seventh C site, C(30) is bonded in a trigonal planar geometry to one C(10), one C(23), and one C(36) atom. The C(30)-C(36) bond length is 1.40 Å. In the twenty-eighth C site, C(31) is bonded in a distorted single-bond geometry to one C(10) and one H(14) atom. The C(31)-H(14) bond length is 0.95 Å. In the twenty-ninth C site, C(32) is bonded in a distorted single-bond geometry to one C(42), one C(9), and one H(15) atom. The C(32)-C(42) bond length is 1.36 Å. The C(32)-H(15) bond length is 0.95 Å. In the thirtieth C site, C(34) is bonded in a 3-coordinate geometry to two equivalent H(17,18) and one O(9) atom. Both C(34)-H(17,18) bond lengths are 0.99 Å. The C(34)-O(9) bond length is 1.42 Å. In the thirty-first C site, C(36) is bonded in a distorted single-bond geometry to one C(30) and one H(22) atom. The C(36)-H(22) bond length is 0.95 Å. In the thirty-second C site, C(37) is bonded in a distorted single-bond geometry to one C(3) and one H(23) atom. The C(37)-H(23) bond length is 0.95 Å. In the thirty-third C site, C(38) is bonded in a single-bond geometry to one C(7) and one H(24) atom. The C(38)-H(24) bond length is 0.95 Å. In the thirty-fourth C site, C(40) is bonded in a distorted tetrahedral geometry to one C(47), one H(28), one H(29), and one O(5) atom. The C(40)-C(47) bond length is 1.17 Å. The C(40)-H(28) bond length is 0.99 Å. The C(40)-H(29) bond length is 0.99 Å. The C(40)-O(5) bond length is 1.46 Å. In the thirty-fifth C site, C(41) is bonded in a distorted trigonal non-coplanar geometry to one H(30), one H(31), and one O(7) atom. The C(41)-H(30) bond length is 0.99 Å. The C(41)-H(31) bond length is 0.99 Å. The C(41)-O(7) bond length is 1.43 Å. In the thirty-sixth C site, C(42) is bonded in a trigonal planar geometry to one C(32), one C(43), and one P(4) atom. The C(42)-C(43) bond length is 1.42 Å. The C(42)-P(4) bond length is 1.82 Å. In the thirty-seventh C site, C(43) is bonded in a distorted single-bond geometry to one C(42) and one H(32) atom. The C(43)-H(32) bond length is 0.95 Å. In the thirty-eighth C site, C(44) is bonded in a distorted single-bond geometry to one C(46) and one H(33) atom. The C(44)-C(46) bond length is 1.42 Å. The C(44)-H(33) bond length is 0.95 Å. In the thirty-ninth C site, C(45) is bonded in a distorted single-bond geometry to one C(28), one C(46), and one H(34) atom. The C(45)-C(46) bond length is 1.39 Å. The C(45)-H(34) bond length is 0.95 Å. In the fortieth C site, C(46) is bonded in a trigonal planar geometry to one C(44), one C(45), and one P(3) atom. The C(46)-P(3) bond length is 1.79 Å. In the forty-first C site, C(47) is bonded in a distorted trigonal non-coplanar geometry to one C(40), one H(35), one H(36), and one H(37) atom. The C(47)-H(35) bond length is 0.98 Å. The C(47)-H(36) bond length is 0.98 Å. The C(47)-H(37) bond length is 0.98 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one C(1), one O(10), one O(4), and one O(6) atom to form PCO3 tetrahedra that share a cornercorner with one Co(2)O4 tetrahedra. The P(1)-O(10) bond length is 1.49 Å. The P(1)-O(4) bond length is 1.57 Å. The P(1)-O(6) bond length is 1.52 Å. In the second P site, P(2) is bonded to one C(4), one O(1), one O(2), and one O(8) atom to form PCO3 tetrahedra that share a cornercorner with one Co(2)O4 tetrahedra. The P(2)-O(1) bond length is 1.50 Å. The P(2)-O(2) bond length is 1.49 Å. The P(2)-O(8) bond length is 1.61 Å. In the third P site, P(3) is bonded to one C(46), one O(11), one O(12), and one O(15) atom to form PCO3 tetrahedra that share a cornercorner with one Co(2)O4 tetrahedra. The P(3)-O(11) bond length is 1.57 Å. The P(3)-O(12) bond length is 1.53 Å. The P(3)-O(15) bond length is 1.53 Å. In the fourth P site, P(4) is bonded to one C(42), one O(13), one O(14), and one O(16) atom to form PCO3 tetrahedra that share a cornercorner with one Co(2)O4 tetrahedra. The P(4)-O(13) bond length is 1.49 Å. The P(4)-O(14) bond length is 1.59 Å. The P(4)-O(16) bond length is 1.48 Å. There are twenty-five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(6) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(16) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(17) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(18) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(20) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(21) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(25) atom. In the eighth H site, H(11,12) is bonded in a single-bond geometry to one C(27) atom. In the ninth H site, H(13) is bonded in a single-bond geometry to one C(29) atom. In the tenth H site, H(14) is bonded in a single-bond geometry to one C(31) atom. In the eleventh H site, H(15) is bonded in a single-bond geometry to one C(32) atom. In the twelfth H site, H(17,18) is bonded in a single-bond geometry to one C(34) atom. In the thirteenth H site, H(22) is bonded in a single-bond geometry to one C(36) atom. In the fourteenth H site, H(23) is bonded in a single-bond geometry to one C(37) atom. In the fifteenth H site, H(24) is bonded in a single-bond geometry to one C(38) atom. In the sixteenth H site, H(28) is bonded in a single-bond geometry to one C(40) atom. In the seventeenth H site, H(29) is bonded in a single-bond geometry to one C(40) atom. In the eighteenth H site, H(30) is bonded in a single-bond geometry to one C(41) atom. In the nineteenth H site, H(31) is bonded in a single-bond geometry to one C(41) atom. In the twentieth H site, H(32) is bonded in a single-bond geometry to one C(43) atom. In the twenty-first H site, H(33) is bonded in a single-bond geometry to one C(44) atom. In the twenty-second H site, H(34) is bonded in a single-bond geometry to one C(45) atom. In the twenty-third H site, H(35) is bonded in a single-bond geometry to one C(47) atom. In the twenty-fourth H site, H(36) is bonded in a single-bond geometry to one C(47) atom. In the twenty-fifth H site, H(37) is bonded in a single-bond geometry to one C(47) atom. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Co(1) and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Co(2) and one P(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one C(27) and one C(8) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one P(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one C(40) and one C(5) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Co(2) and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one C(15) and one C(41) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one P(2) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one C(12) and one C(34) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one P(1) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Co(1) and one P(3) atom. In the thirteenth O site, O(13) is bonded in a single-bond geometry to one P(4) atom. In the fourteenth O site, O(14) is bonded in a single-bond geometry to one P(4) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one Co(2) and one P(3) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Co(2) and one P(4) atom. Linkers: 4 CCOc1ccc2cc(P([O])([O])=O)ccc2c1-c1c(OCC)ccc2cc(P([O])([O])=O)ccc12. Metal clusters: 4 [Co]. The MOF has largest included sphere 5.16 A, density 1.39 g/cm3, surface area 4472.43 m2/g, accessible volume 0.26 cm3/g

XINWUO_clean

ZnH4(CN)3 crystallizes in the tetragonal I4_1/a space group. Zn(1) is bonded in a trigonal non-coplanar geometry to one N(1), one N(2), and one N(3) atom. The Zn(1)-N(1) bond length is 2.00 Å. The Zn(1)-N(2) bond length is 2.01 Å. The Zn(1)-N(3) bond length is 2.03 Å. There are three inequivalent C sites. In the first C site, C(1) is bonded in a trigonal non-coplanar geometry to one C(2); one H(1); and two equivalent H(2,3) atoms. The C(1)-C(2) bond length is 1.50 Å. The C(1)-H(1) bond length is 0.96 Å. Both C(1)-H(2,3) bond lengths are 0.96 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one N(2), and one N(3) atom. The C(2)-N(2) bond length is 1.31 Å. The C(2)-N(3) bond length is 1.35 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one N(1), one N(3), and one H(4) atom. The C(3)-N(1) bond length is 1.31 Å. The C(3)-N(3) bond length is 1.34 Å. The C(3)-H(4) bond length is 0.93 Å. There are three 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 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 Zn(1), 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(2), and one C(3) 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(2,3) is bonded in a single-bond geometry to one C(1) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(3) atom. Linkers: 6 CC1=NN=C[N]1. Metal clusters: 2 N1=N[Zn]=NN=[Zn]1 ,4 [Zn]. The MOF has largest included sphere 6.29 A, density 1.10 g/cm3, surface area 3938.22 m2/g, accessible volume 0.62 cm3/g

FUXXIH_clean

Ni3C27NH23O13C7H4CH2 is Indium-derived structured and crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of four 02329_fluka molecules, two C7H4 clusters, and two Ni3C27NH23O13 clusters. In each C7H4 cluster, there are seven inequivalent C sites. In the first 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 1.31 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(3) is bonded in a trigonal planar geometry to one C(3), one C(4), and one C(8) atom. The C(3)-C(3) bond length is 1.25 Å. The C(3)-C(4) bond length is 1.54 Å. The C(3)-C(8) bond length is 1.52 Å. In the third C site, C(4) is bonded in a trigonal planar geometry to one C(1), one C(26), and one C(3) atom. The C(4)-C(26) bond length is 1.55 Å. In the fourth C site, C(6) is bonded in a distorted single-bond geometry to one C(8) and one H(2) atom. The C(6)-C(8) bond length is 1.32 Å. The C(6)-H(2) bond length is 0.93 Å. In the fifth C site, C(8) is bonded in a trigonal planar geometry to one C(15), one C(3), and one C(6) atom. The C(8)-C(15) bond length is 1.36 Å. In the sixth C site, C(15) is bonded in a distorted single-bond geometry to one C(8) and one H(6) atom. The C(15)-H(6) bond length is 0.93 Å. In the seventh C site, C(26) is bonded in a distorted single-bond geometry to one C(4) and one H(21) atom. The C(26)-H(21) bond length is 0.93 Å. There are four inequivalent H sites. In the first H site, H(21) is bonded in a single-bond geometry to one C(26) atom. In the second H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the third H site, H(2) 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(15) atom. In each Ni3C27NH23O13 cluster, there are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a rectangular see-saw-like geometry to one O(11), one O(3), one O(5), and one O(7) atom. The Ni(1)-O(11) bond length is 2.15 Å. The Ni(1)-O(3) bond length is 2.07 Å. The Ni(1)-O(5) bond length is 1.97 Å. The Ni(1)-O(7) bond length is 2.11 Å. In the second Ni site, Ni(2) is bonded to one N(1), one O(13), one O(4), one O(6), and one O(9) atom to form edge-sharing NiNO4 square pyramids. The Ni(2)-N(1) bond length is 1.99 Å. The Ni(2)-O(13) bond length is 2.07 Å. The Ni(2)-O(4) bond length is 1.94 Å. The Ni(2)-O(6) bond length is 2.11 Å. The Ni(2)-O(9) bond length is 2.24 Å. In the third Ni site, Ni(3) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(9) atom to form edge-sharing NiO6 octahedra. The Ni(3)-O(1) bond length is 1.93 Å. The Ni(3)-O(2) bond length is 2.11 Å. The Ni(3)-O(5) bond length is 2.10 Å. The Ni(3)-O(6) bond length is 2.05 Å. The Ni(3)-O(7) bond length is 2.13 Å. The Ni(3)-O(9) bond length is 2.04 Å. There are twenty-seven inequivalent C sites. In the first C site, C(2) is bonded in a trigonal planar geometry to one C(13), one C(2), and one C(5) atom. The C(2)-C(13) bond length is 1.55 Å. The C(2)-C(2) bond length is 1.21 Å. The C(2)-C(5) bond length is 1.45 Å. In the second C site, C(5) is bonded in a trigonal planar geometry to one C(2), one C(29), and one C(9) atom. The C(5)-C(29) bond length is 1.32 Å. The C(5)-C(9) bond length is 1.45 Å. In the third C site, C(7) is bonded in a distorted single-bond geometry to one C(13), one C(19), and one H(3) atom. The C(7)-C(13) bond length is 1.43 Å. The C(7)-C(19) bond length is 1.29 Å. The C(7)-H(3) bond length is 0.93 Å. In the fourth C site, C(9) is bonded in a distorted single-bond geometry to one C(5) and one H(4) atom. The C(9)-H(4) bond length is 0.93 Å. In the fifth C site, C(10) is bonded in a distorted single-bond geometry to one C(13) and one H(5) atom. The C(10)-C(13) bond length is 1.48 Å. The C(10)-H(5) bond length is 0.93 Å. In the sixth C site, C(11) is bonded in a trigonal planar geometry to one C(16), one C(20), and one C(23) atom. The C(11)-C(16) bond length is 1.24 Å. The C(11)-C(20) bond length is 1.41 Å. The C(11)-C(23) bond length is 1.48 Å. In the seventh C site, C(12) is bonded in a distorted trigonal planar geometry to one C(21), one C(24), and one C(35) atom. The C(12)-C(21) bond length is 1.24 Å. The C(12)-C(24) bond length is 1.37 Å. The C(12)-C(35) bond length is 1.64 Å. In the eighth C site, C(13) is bonded in a trigonal planar geometry to one C(10), one C(2), and one C(7) atom. In the ninth C site, C(14) is bonded in a trigonal planar geometry to one C(17), one C(19), and one C(33) atom. The C(14)-C(17) bond length is 1.48 Å. The C(14)-C(19) bond length is 1.43 Å. The C(14)-C(33) bond length is 1.50 Å. In the tenth C site, C(17) is bonded in a distorted single-bond geometry to one C(14) and one H(8) atom. The C(17)-H(8) bond length is 0.93 Å. In the eleventh C site, C(18) is bonded in a trigonal planar geometry to one C(22), one C(25), and one C(34) atom. The C(18)-C(22) bond length is 1.47 Å. The C(18)-C(25) bond length is 1.43 Å. The C(18)-C(34) bond length is 1.42 Å. In the twelfth C site, C(25) is bonded in a distorted single-bond geometry to one C(18) and one H(20) atom. The C(25)-H(20) bond length is 0.93 Å. In the thirteenth C site, C(27) is bonded in a distorted bent 120 degrees geometry to one O(8) and one O(9) atom. The C(27)-O(8) bond length is 1.09 Å. The C(27)-O(9) bond length is 1.29 Å. In the fourteenth C site, C(29) is bonded in a distorted single-bond geometry to one C(5) and one H(24) atom. The C(29)-H(24) bond length is 0.93 Å. In the fifteenth C site, C(31) is bonded in a 2-coordinate geometry to one N(1) and one H(27) atom. The C(31)-N(1) bond length is 1.48 Å. The C(31)-H(27) bond length is 0.98 Å. In the sixteenth C site, C(33) is bonded in a bent 120 degrees geometry to one C(14), one O(2), and one O(4) atom. The C(33)-O(2) bond length is 1.16 Å. The C(33)-O(4) bond length is 1.30 Å. In the seventeenth C site, C(34) is bonded in a distorted water-like geometry to one C(18), one O(10), and one O(11) atom. The C(34)-O(10) bond length is 1.30 Å. The C(34)-O(11) bond length is 1.01 Å. In the eighteenth C site, C(35) is bonded in a 2-coordinate geometry to one C(12), one O(12), and one O(13) atom. The C(35)-O(12) bond length is 1.12 Å. The C(35)-O(13) bond length is 1.64 Å. In the nineteenth C site, C(28) is bonded in a 4-coordinate geometry to one C(30); one N(1); and two equivalent H(22,23) atoms. The C(28)-C(30) bond length is 1.49 Å. The C(28)-N(1) bond length is 1.49 Å. Both C(28)-H(22,23) bond lengths are 0.97 Å. In the twentieth C site, C(16) is bonded in a distorted single-bond geometry to one C(11) and one H(7) atom. The C(16)-H(7) bond length is 0.93 Å. In the twenty-first C site, C(19) is bonded in a distorted trigonal planar geometry to one C(14), one C(7), and one H(9) atom. The C(19)-H(9) bond length is 0.93 Å. In the twenty-second C site, C(20) is bonded in a distorted single-bond geometry to one C(11) and one H(10) atom. The C(20)-H(10) bond length is 0.93 Å. In the twenty-third C site, C(21) is bonded in a distorted single-bond geometry to one C(12) and one H(13) atom. The C(21)-H(13) bond length is 0.93 Å. In the twenty-fourth C site, C(22) is bonded in a distorted single-bond geometry to one C(18) and one H(14) atom. The C(22)-H(14) bond length is 0.93 Å. In the twenty-fifth C site, C(30) is bonded in a distorted water-like geometry to one C(28) and two equivalent H(25,26) atoms. Both C(30)-H(25,26) bond lengths are 0.97 Å. In the twenty-sixth C site, C(23) is bonded in a bent 120 degrees geometry to one C(11), one O(1), and one O(3) atom. The C(23)-O(1) bond length is 1.36 Å. The C(23)-O(3) bond length is 1.31 Å. In the twenty-seventh C site, C(24) is bonded in a distorted single-bond geometry to one C(12) and one H(15) atom. The C(24)-H(15) bond length is 0.93 Å. N(1) is bonded in a trigonal non-coplanar geometry to one Ni(2), one C(28), and one C(31) atom. There are twenty inequivalent H sites. In the first H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(9) atom. In the third H site, H(5) is bonded in a single-bond geometry to one C(10) atom. In the fourth H site, H(7) is bonded in a single-bond geometry to one C(16) atom. In the fifth H site, H(8) is bonded in a single-bond geometry to one C(17) atom. In the sixth H site, H(9) is bonded in a single-bond geometry to one C(19) atom. In the seventh H site, H(10) is bonded in a single-bond geometry to one C(20) atom. In the eighth H site, H(11,12) is bonded in a single-bond geometry to one O(5) atom. The H(11,12)-O(5) bond length is 0.97 Å. In the ninth H site, H(13) is bonded in a single-bond geometry to one C(21) atom. In the tenth H site, H(14) is bonded in a single-bond geometry to one C(22) atom. In the eleventh H site, H(15) is bonded in a single-bond geometry to one C(24) atom. In the twelfth H site, H(16) is bonded in a single-bond geometry to one O(6) atom. The H(16)-O(6) bond length is 0.97 Å. In the thirteenth H site, H(17) is bonded in a single-bond geometry to one O(6) atom. The H(17)-O(6) bond length is 0.97 Å. In the fourteenth H site, H(18) is bonded in a single-bond geometry to one O(7) atom. The H(18)-O(7) bond length is 0.97 Å. In the fifteenth H site, H(19) is bonded in a single-bond geometry to one O(7) atom. The H(19)-O(7) bond length is 0.97 Å. In the sixteenth H site, H(20) is bonded in a single-bond geometry to one C(25) atom. In the seventeenth H site, H(22,23) is bonded in a single-bond geometry to one C(28) atom. In the eighteenth H site, H(24) is bonded in a single-bond geometry to one C(29) atom. In the nineteenth H site, H(25,26) is bonded in a single-bond geometry to one C(30) atom. In the twentieth H site, H(27) is bonded in a single-bond geometry to one C(31) atom. There are thirteen inequivalent O sites. In the first O site, O(9) is bonded in a 3-coordinate geometry to one Ni(2), one Ni(3), and one C(27) atom. In the second O site, O(10) is bonded in a single-bond geometry to one C(34) atom. In the third O site, O(11) is bonded in a distorted single-bond geometry to one Ni(1) and one C(34) atom. In the fourth O site, O(12) is bonded in a distorted single-bond geometry to one C(35) atom. In the fifth O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ni(3) and one C(23) atom. In the sixth O site, O(2) is bonded in a bent 120 degrees geometry to one Ni(3) and one C(33) atom. In the seventh O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one C(23) atom. In the eighth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Ni(2) and one C(33) atom. In the ninth O site, O(13) is bonded in a water-like geometry to one Ni(2) and one C(35) atom. In the tenth O site, O(5) is bonded in a distorted water-like geometry to one Ni(1); one Ni(3); and two equivalent H(11,12) atoms. In the eleventh O site, O(6) is bonded in a distorted water-like geometry to one Ni(2), one Ni(3), one H(16), and one H(17) atom. In the twelfth O site, O(7) is bonded in a distorted water-like geometry to one Ni(1), one Ni(3), one H(18), and one H(19) atom. In the thirteenth O site, O(8) is bonded in a single-bond geometry to one C(27) atom. Linkers: 2 [O]C(=O)c1ccc([C]([C](c2ccc(C([O])=O)cc2)c2ccc(C([O])=O)cc2)c2ccc(C([O])=O)cc2)cc1 ,2 [O]C(=O)c1ccc(C(=C(c2ccc(C([O])=O)cc2)c2ccc(C([O])=O)cc2)c2ccc(C([O])=O)cc2)cc1. Metal clusters: 12 [Ni]. The MOF has largest included sphere 10.17 A, density 0.90 g/cm3, surface area 4238.89 m2/g, accessible volume 0.64 cm3/g

ISIYOZ_clean

ErH4(CO2)4 crystallizes in the orthorhombic Pna2_1 space group. There are two inequivalent Er sites. In the first Er site, Er(1) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(12), one O(13), one O(3), one O(5), one O(7), and one O(9) atom. The Er(1)-O(1) bond length is 2.33 Å. The Er(1)-O(11) bond length is 2.28 Å. The Er(1)-O(12) bond length is 2.40 Å. The Er(1)-O(13) bond length is 2.35 Å. The Er(1)-O(3) bond length is 2.41 Å. The Er(1)-O(5) bond length is 2.35 Å. The Er(1)-O(7) bond length is 2.28 Å. The Er(1)-O(9) bond length is 2.40 Å. In the second Er site, Er(2) is bonded in a 8-coordinate geometry to one O(10), one O(14), one O(15), one O(16), one O(2), one O(4), one O(6), and one O(8) atom. The Er(2)-O(10) bond length is 2.40 Å. The Er(2)-O(14) bond length is 2.33 Å. The Er(2)-O(15) bond length is 2.33 Å. The Er(2)-O(16) bond length is 2.42 Å. The Er(2)-O(2) bond length is 2.35 Å. The Er(2)-O(4) bond length is 2.35 Å. The Er(2)-O(6) bond length is 2.30 Å. The Er(2)-O(8) bond length is 2.37 Å. There are eight 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 0.95 Å. The C(1)-O(1) bond length is 1.21 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 H(2), one O(3), and one O(4) atom. The C(2)-H(2) bond length is 0.95 Å. The C(2)-O(3) bond length is 1.32 Å. The C(2)-O(4) bond length is 1.19 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 0.95 Å. The C(3)-O(5) bond length is 1.13 Å. The C(3)-O(6) bond length is 1.29 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 0.95 Å. The C(4)-O(7) bond length is 1.32 Å. The C(4)-O(8) bond length is 1.16 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 1.28 Å. The C(5)-O(9) bond length is 1.20 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 0.95 Å. The C(6)-O(11) bond length is 1.24 Å. The C(6)-O(12) bond length is 1.28 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one H(7), one O(13), and one O(14) atom. The C(7)-H(7) bond length is 0.95 Å. The C(7)-O(13) bond length is 1.24 Å. The C(7)-O(14) bond length is 1.25 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one H(8), one O(15), and one O(16) atom. The C(8)-H(8) bond length is 0.95 Å. The C(8)-O(15) bond length is 1.22 Å. The C(8)-O(16) bond length is 1.27 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(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. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(7) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(8) atom. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Er(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Er(2) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Er(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Er(2) and one C(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Er(1) and one C(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Er(2) and one C(3) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Er(1) and one C(4) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Er(2) and one C(4) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Er(1) and one C(5) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Er(2) and one C(5) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Er(1) and one C(6) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Er(1) and one C(6) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Er(1) and one C(7) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one Er(2) and one C(7) atom. In the fifteenth O site, O(15) is bonded in a distorted single-bond geometry to one Er(2) and one C(8) atom. In the sixteenth O site, O(16) is bonded in a distorted single-bond geometry to one Er(2) and one C(8) atom. Linkers: 32 [O]C=O. Metal clusters: 8 [Er]. The MOF has largest included sphere 3.93 A, density 2.23 g/cm3, surface area 2374.30 m2/g, accessible volume 0.16 cm3/g

QOPCEE_clean

Mn5P4H8(CO3)8 crystallizes in the triclinic P-1 space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(11), one O(4), one O(6), one O(8), and two equivalent O(9) atoms to form MnO6 octahedra that share corners with three equivalent P(2)CO3 tetrahedra and an edgeedge with one Mn(1)O6 octahedra. The Mn(1)-O(11) bond length is 2.24 Å. The Mn(1)-O(4) bond length is 2.32 Å. The Mn(1)-O(6) bond length is 2.12 Å. The Mn(1)-O(8) bond length is 2.12 Å. There is one shorter (2.14 Å) and one longer (2.15 Å) Mn(1)-O(9) bond length. In the second Mn site, Mn(2) is bonded to one O(10), one O(12), one O(3), and one O(7) atom to form MnO4 trigonal pyramids that share a cornercorner with one P(1)CO3 tetrahedra and a cornercorner with one P(2)CO3 tetrahedra. The Mn(2)-O(10) bond length is 2.23 Å. The Mn(2)-O(12) bond length is 2.17 Å. The Mn(2)-O(3) bond length is 2.04 Å. The Mn(2)-O(7) bond length is 1.99 Å. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with four equivalent P(1)CO3 tetrahedra. Both Mn(3)-O(1) bond lengths are 2.14 Å. Both Mn(3)-O(2) bond lengths are 2.23 Å. Both Mn(3)-O(5) bond lengths are 2.17 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a 2-coordinate geometry to one P(1), one H(3), and one O(4) atom. The C(1)-P(1) bond length is 1.83 Å. The C(1)-H(3) bond length is 0.97 Å. The C(1)-O(4) bond length is 1.46 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(2)-O(5) bond length is 1.24 Å. The C(2)-O(6) bond length is 1.24 Å. In the third C site, C(3) is bonded in a 2-coordinate geometry to one C(4), one P(2), one H(4), and one O(10) atom. The C(3)-C(4) bond length is 1.52 Å. The C(3)-P(2) bond length is 1.83 Å. The C(3)-H(4) bond length is 0.98 Å. The C(3)-O(10) bond length is 1.43 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(3), one O(11), and one O(12) atom. The C(4)-O(11) bond length is 1.24 Å. The C(4)-O(12) bond length is 1.25 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one C(1), one O(1), one O(2), and one O(3) atom to form PCO3 tetrahedra that share corners with two equivalent Mn(3)O6 octahedra and a cornercorner with one Mn(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 40-49°. The P(1)-O(1) bond length is 1.52 Å. The P(1)-O(2) bond length is 1.52 Å. The P(1)-O(3) bond length is 1.51 Å. In the second P site, P(2) is bonded to one C(3), one O(7), one O(8), and one O(9) atom to form PCO3 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra and a cornercorner with one Mn(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 44-53°. The P(2)-O(7) bond length is 1.51 Å. The P(2)-O(8) bond length is 1.50 Å. The P(2)-O(9) bond length is 1.53 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(4) atom. The H(1)-O(4) bond length is 0.82 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(10) atom. The H(2)-O(10) bond length is 0.82 Å. 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(4) is bonded in a single-bond geometry to one C(3) 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 Mn(3) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Mn(3) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one Mn(1), one C(1), and one H(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Mn(3) and one C(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to two equivalent Mn(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Mn(2), one C(3), and one H(2) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(4) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Mn(2) and one C(4) atom. Linkers: 2 [O]C(=O)[C@@H](O)P([O])([O])=O ,2 [O]C(=O)[C@H](O)P([O])([O])=O. Metal clusters: 5 [Mn]. The MOF has largest included sphere 5.00 A, density 2.01 g/cm3, surface area 2529.98 m2/g, accessible volume 0.16 cm3/g

NIKZEN01_clean

Fe(HCOO)2 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Fe sites. In the first Fe site, Fe(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 FeO6 octahedra. The corner-sharing octahedral tilt angles range from 66-67°. The Fe(1)-O(1) bond length is 2.15 Å. The Fe(1)-O(11) bond length is 2.10 Å. The Fe(1)-O(3) bond length is 2.12 Å. The Fe(1)-O(5) bond length is 2.15 Å. The Fe(1)-O(7) bond length is 2.14 Å. The Fe(1)-O(9) bond length is 2.07 Å. In the second Fe site, Fe(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 FeO6 octahedra. The Fe(2)-O(1) bond length is 2.13 Å. The Fe(2)-O(12) bond length is 2.09 Å. The Fe(2)-O(2) bond length is 2.07 Å. The Fe(2)-O(3) bond length is 2.12 Å. The Fe(2)-O(5) bond length is 2.14 Å. The Fe(2)-O(7) bond length is 2.15 Å. In the third Fe site, Fe(3) is bonded to two equivalent O(4), two equivalent O(6), and two equivalent O(9) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 66°. Both Fe(3)-O(4) bond lengths are 2.13 Å. Both Fe(3)-O(6) bond lengths are 2.08 Å. Both Fe(3)-O(9) bond lengths are 2.17 Å. In the fourth Fe site, Fe(4) is bonded to two equivalent O(10), two equivalent O(11), and two equivalent O(8) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 67°. Both Fe(4)-O(10) bond lengths are 2.10 Å. Both Fe(4)-O(11) bond lengths are 2.15 Å. Both Fe(4)-O(8) bond lengths are 2.10 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 0.95 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 0.95 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 0.95 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 0.95 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 1.29 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 0.95 Å. The C(6)-O(11) bond length is 1.28 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 Fe(1), one Fe(2), and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Fe(2) and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Fe(3) and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one C(3) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Fe(3) and one C(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one C(4) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Fe(4) and one C(4) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one C(5) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Fe(4) and one C(5) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Fe(1), one Fe(4), and one C(6) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Fe(2) and one C(6) atom. Linkers: 24 [O]C=O. Metal clusters: 12 [Fe]. The MOF has largest included sphere 4.86 A, density 1.73 g/cm3, surface area 2598.23 m2/g, accessible volume 0.29 cm3/g

RUGYOJ_clean

Cd5C66H36(NO12)2(C9H6N)2 is Indium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four schembl1705614 molecules and two Cd5C66H36(NO12)2 clusters. In each Cd5C66H36(NO12)2 cluster, there are three inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 4-coordinate geometry to one O(3), one O(4), one O(5), one O(8), and one O(9) atom. The Cd(1)-O(3) bond length is 2.55 Å. The Cd(1)-O(4) bond length is 2.22 Å. The Cd(1)-O(5) bond length is 2.23 Å. The Cd(1)-O(8) bond length is 2.29 Å. The Cd(1)-O(9) bond length is 2.18 Å. In the second Cd site, Cd(2) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(12), one O(3), one O(5), and one O(7) atom. The Cd(2)-O(10) bond length is 2.44 Å. The Cd(2)-O(11) bond length is 2.33 Å. The Cd(2)-O(12) bond length is 2.53 Å. The Cd(2)-O(3) bond length is 2.34 Å. The Cd(2)-O(5) bond length is 2.40 Å. The Cd(2)-O(7) bond length is 2.32 Å. In the third Cd site, Cd(3) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms. Both Cd(3)-O(1) bond lengths are 2.23 Å. Both Cd(3)-O(2) bond lengths are 2.16 Å. Both Cd(3)-O(6) bond lengths are 2.24 Å. There are thirty-three inequivalent C sites. In the first C site, C(25) is bonded in a trigonal planar geometry to one C(22), one C(36), and one C(37) atom. The C(25)-C(22) bond length is 1.37 Å. The C(25)-C(36) bond length is 1.49 Å. The C(25)-C(37) bond length is 1.40 Å. In the second C site, C(26) is bonded in a distorted single-bond geometry to one C(6) and one H(13) atom. The C(26)-C(6) bond length is 1.39 Å. The C(26)-H(13) bond length is 0.93 Å. In the third C site, C(27) is bonded in a distorted bent 120 degrees geometry to one C(20), one O(6), and one O(9) atom. The C(27)-C(20) bond length is 1.49 Å. The C(27)-O(6) bond length is 1.23 Å. The C(27)-O(9) bond length is 1.27 Å. In the fourth C site, C(29) is bonded in a distorted single-bond geometry to one C(20) and one H(15) atom. The C(29)-C(20) bond length is 1.37 Å. The C(29)-H(15) bond length is 0.93 Å. In the fifth C site, C(30) is bonded in a distorted trigonal planar geometry to one C(32), one C(39), and one N(1) atom. The C(30)-C(32) bond length is 1.39 Å. The C(30)-C(39) bond length is 1.37 Å. The C(30)-N(1) bond length is 1.42 Å. In the sixth C site, C(31) is bonded in a distorted single-bond geometry to one C(13) and one H(4,16) atom. The C(31)-C(13) bond length is 1.37 Å. The C(31)-H(4,16) bond length is 0.93 Å. In the seventh C site, C(32) is bonded in a distorted single-bond geometry to one C(22), one C(30), and one H(17) atom. The C(32)-C(22) bond length is 1.38 Å. The C(32)-H(17) bond length is 0.93 Å. In the eighth C site, C(36) is bonded in a bent 120 degrees geometry to one C(25), one O(3), and one O(8) atom. The C(36)-O(3) bond length is 1.18 Å. The C(36)-O(8) bond length is 1.27 Å. In the ninth C site, C(37) is bonded in a distorted single-bond geometry to one C(25) and one H(21) atom. The C(37)-H(21) bond length is 0.93 Å. In the tenth C site, C(39) is bonded in a distorted single-bond geometry to one C(30) and one H(23) atom. The C(39)-H(23) bond length is 0.93 Å. In the eleventh C site, C(41) is bonded in a trigonal planar geometry to one C(38), one C(40), and one C(42) atom. The C(41)-C(38) bond length is 1.37 Å. The C(41)-C(40) bond length is 1.36 Å. The C(41)-C(42) bond length is 1.53 Å. In the twelfth C site, C(42) is bonded in a distorted bent 120 degrees geometry to one C(41), one O(11), and one O(12) atom. The C(42)-O(11) bond length is 1.27 Å. The C(42)-O(12) bond length is 1.26 Å. In the thirteenth C site, C(38) is bonded in a distorted single-bond geometry to one C(41) and one H(22) atom. The C(38)-H(22) bond length is 0.93 Å. In the fourteenth C site, C(40) is bonded in a distorted single-bond geometry to one C(41) and one H(24) atom. The C(40)-H(24) bond length is 0.93 Å. In the fifteenth C site, C(1) is bonded in a distorted trigonal planar geometry to one C(17), one C(2), and one N(1) atom. The C(1)-C(17) bond length is 1.40 Å. The C(1)-C(2) bond length is 1.41 Å. The C(1)-N(1) bond length is 1.41 Å. In the sixteenth 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 seventeenth C site, C(3) is bonded in a distorted single-bond geometry to one C(6) and one H(2) atom. The C(3)-C(6) bond length is 1.39 Å. The C(3)-H(2) bond length is 0.93 Å. In the eighteenth C site, C(4) is bonded in a trigonal planar geometry to one C(12), one C(19), and one C(5) atom. The C(4)-C(12) bond length is 1.38 Å. The C(4)-C(19) bond length is 1.51 Å. The C(4)-C(5) bond length is 1.38 Å. In the nineteenth 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 twentieth C site, C(6) is bonded in a trigonal planar geometry to one C(14), one C(26), and one C(3) atom. The C(6)-C(14) bond length is 1.48 Å. In the twenty-first C site, C(7) is bonded in a distorted single-bond geometry to one C(13) and one H(4,16) atom. The C(7)-C(13) bond length is 1.37 Å. The C(7)-H(4,16) bond length is 0.93 Å. In the twenty-second C site, C(8) is bonded in a trigonal planar geometry to one C(16), one C(21), and one C(9) atom. The C(8)-C(16) bond length is 1.39 Å. The C(8)-C(21) bond length is 1.50 Å. The C(8)-C(9) bond length is 1.38 Å. In the twenty-third C site, C(9) is bonded in a distorted single-bond geometry to one C(8) and one H(5) atom. The C(9)-H(5) bond length is 0.93 Å. In the twenty-fourth C site, C(12) is bonded in a distorted single-bond geometry to one C(4) and one H(6) atom. The C(12)-H(6) bond length is 0.93 Å. In the twenty-fifth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(31), one C(7), and one N(1) atom. The C(13)-N(1) bond length is 1.43 Å. In the twenty-sixth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(1), and one O(5) atom. The C(14)-O(1) bond length is 1.23 Å. The C(14)-O(5) bond length is 1.26 Å. In the twenty-seventh C site, C(16) is bonded in a distorted single-bond geometry to one C(8) and one H(8) atom. The C(16)-H(8) bond length is 0.93 Å. In the twenty-eighth C site, C(17) is bonded in a distorted single-bond geometry to one C(1) and one H(9) atom. The C(17)-H(9) bond length is 0.93 Å. In the twenty-ninth C site, C(18) is bonded in a distorted single-bond geometry to one C(20) and one H(10) atom. The C(18)-C(20) bond length is 1.39 Å. The C(18)-H(10) bond length is 0.93 Å. In the thirtieth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(10), and one O(7) atom. The C(19)-O(10) bond length is 1.26 Å. The C(19)-O(7) bond length is 1.25 Å. In the thirty-first C site, C(20) is bonded in a trigonal planar geometry to one C(18), one C(27), and one C(29) atom. In the thirty-second C site, C(21) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(2), and one O(4) atom. The C(21)-O(2) bond length is 1.26 Å. The C(21)-O(4) bond length is 1.25 Å. In the thirty-third C site, C(22) is bonded in a distorted trigonal planar geometry to one C(25), one C(32), and one H(11) atom. The C(22)-H(11) bond length is 0.93 Å. N(1) is bonded in a trigonal planar geometry to one C(1), one C(13), and one C(30) atom. There are seventeen 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(4,16) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(12) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(16) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(17) atom. In the ninth H site, H(10) is bonded in a single-bond geometry to one C(18) atom. In the tenth H site, H(11) is bonded in a single-bond geometry to one C(22) atom. In the eleventh H site, H(13) is bonded in a single-bond geometry to one C(26) atom. In the twelfth H site, H(15) is bonded in a single-bond geometry to one C(29) atom. In the thirteenth H site, H(17) is bonded in a single-bond geometry to one C(32) atom. In the fourteenth H site, H(21) is bonded in a single-bond geometry to one C(37) atom. In the fifteenth H site, H(22) is bonded in a single-bond geometry to one C(38) atom. In the sixteenth H site, H(23) is bonded in a single-bond geometry to one C(39) atom. In the seventeenth H site, H(24) is bonded in a single-bond geometry to one C(40) 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 Cd(3) and one C(14) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Cd(3) and one C(21) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Cd(1), one Cd(2), and one C(36) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Cd(1) and one C(21) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Cd(1), one Cd(2), and one C(14) atom. In the sixth O site, O(8) is bonded in a water-like geometry to one Cd(1) and one C(36) atom. In the seventh O site, O(11) is bonded in a distorted single-bond geometry to one Cd(2) and one C(42) atom. In the eighth O site, O(12) is bonded in a distorted single-bond geometry to one Cd(2) and one C(42) atom. In the ninth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Cd(3) and one C(27) atom. In the tenth O site, O(7) is bonded in a distorted single-bond geometry to one Cd(2) and one C(19) atom. In the eleventh O site, O(9) is bonded in a water-like geometry to one Cd(1) and one C(27) atom. In the twelfth O site, O(10) is bonded in a distorted single-bond geometry to one Cd(2) and one C(19) atom. Linkers: 8 [O]C(=O)c1ccc(N(c2ccc(C([O])=O)cc2)c2ccc(C([O])=O)cc2)cc1. Metal clusters: 2 [C](O[Cd]12O[C]O[Cd]34(O[C]O1)(O[C]O2)O[C]O[Cd](O[C]O[Cd]12(O[C]O1)O[C]O2)(O[C]O3)O[C]O4)O[Cd]12(O[C]O1)O[C]O2. The MOF has largest included sphere 5.32 A, density 1.35 g/cm3, surface area 3812.25 m2/g, accessible volume 0.33 cm3/g

ADATIK_clean

Cu6C48N15H24O16 crystallizes in the tetragonal I4/m space group. There are seven inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square co-planar geometry to one O(1), one O(12), one O(3), and one O(7) atom. The Cu(1)-O(1) bond length is 1.93 Å. The Cu(1)-O(12) bond length is 1.99 Å. The Cu(1)-O(3) bond length is 1.96 Å. The Cu(1)-O(7) bond length is 1.96 Å. In the second Cu site, Cu(2) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(2), one O(4), and one O(6) atom. The Cu(2)-O(11) bond length is 1.96 Å. The Cu(2)-O(2) bond length is 1.99 Å. The Cu(2)-O(4) bond length is 1.94 Å. The Cu(2)-O(6) bond length is 1.93 Å. In the third Cu site, Cu(3) is bonded in a distorted T-shaped geometry to one N(12), one N(3), and one O(16) atom. The Cu(3)-N(12) bond length is 1.97 Å. The Cu(3)-N(3) bond length is 1.93 Å. The Cu(3)-O(16) bond length is 1.97 Å. In the fourth Cu site, Cu(4) is bonded in a distorted T-shaped geometry to one N(15), one N(7), and one O(16) atom. The Cu(4)-N(15) bond length is 1.93 Å. The Cu(4)-N(7) bond length is 1.91 Å. The Cu(4)-O(16) bond length is 2.02 Å. In the fifth Cu site, Cu(5) is bonded in an L-shaped geometry to one N(2), one N(6), and one O(16) atom. The Cu(5)-N(2) bond length is 1.97 Å. The Cu(5)-N(6) bond length is 1.95 Å. The Cu(5)-O(16) bond length is 1.96 Å. In the sixth Cu site, Cu(6) is bonded in a distorted square co-planar geometry to two equivalent O(13) and two equivalent O(8) atoms. Both Cu(6)-O(13) bond lengths are 1.92 Å. Both Cu(6)-O(8) bond lengths are 1.89 Å. In the seventh Cu site, Cu(7) is bonded in a distorted square co-planar geometry to two equivalent O(14) and two equivalent O(9) atoms. Both Cu(7)-O(14) bond lengths are 1.93 Å. Both Cu(7)-O(9) bond lengths are 1.99 Å. There are forty-eight inequivalent C sites. In the first C site, C(33) is bonded in a distorted bent 120 degrees geometry to one C(36), one O(11), and one O(12) atom. The C(33)-C(36) bond length is 1.51 Å. The C(33)-O(11) bond length is 1.25 Å. The C(33)-O(12) bond length is 1.28 Å. In the second C site, C(36) is bonded in a trigonal planar geometry to one C(33), one C(35), and one C(37) atom. The C(36)-C(35) bond length is 1.39 Å. The C(36)-C(37) bond length is 1.39 Å. In the third C site, C(37) is bonded in a distorted single-bond geometry to one C(36), one C(38), and one H(16) atom. The C(37)-C(38) bond length is 1.39 Å. The C(37)-H(16) bond length is 0.95 Å. In the fourth C site, C(39) is bonded in a distorted single-bond geometry to one C(38), one C(40), and one H(17) atom. The C(39)-C(38) bond length is 1.39 Å. The C(39)-C(40) bond length is 1.39 Å. The C(39)-H(17) bond length is 0.95 Å. In the fifth C site, C(40) is bonded in a trigonal planar geometry to one C(34), one C(35), and one C(39) atom. The C(40)-C(34) bond length is 1.49 Å. The C(40)-C(35) bond length is 1.39 Å. In the sixth C site, C(41) is bonded in a distorted bent 120 degrees geometry to one C(42), one N(11), and one O(15) atom. The C(41)-C(42) bond length is 1.51 Å. The C(41)-N(11) bond length is 1.31 Å. The C(41)-O(15) bond length is 1.28 Å. In the seventh C site, C(42) is bonded in a trigonal planar geometry to one C(41), 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 1.39 Å. In the eighth C site, C(44) is bonded in a distorted trigonal planar geometry to one C(43), one C(45), and one H(19) atom. The C(44)-C(43) bond length is 1.39 Å. The C(44)-C(45) bond length is 1.39 Å. The C(44)-H(19) bond length is 0.95 Å. In the ninth C site, C(45) is bonded in a distorted trigonal planar geometry to one C(44), one C(46), and one C(48) atom. The C(45)-C(46) bond length is 1.39 Å. The C(45)-C(48) bond length is 1.42 Å. In the tenth C site, C(38) is bonded in a distorted trigonal planar geometry to one C(37), one C(39), and one N(11) atom. The C(38)-N(11) bond length is 1.39 Å. In the eleventh C site, C(43) is bonded in a distorted single-bond geometry to one C(42), one C(44), and one H(18) atom. The C(43)-H(18) bond length is 0.95 Å. In the twelfth C site, C(46) is bonded in a distorted single-bond geometry to one C(45) and one H(20) atom. The C(46)-H(20) bond length is 0.95 Å. In the thirteenth C site, C(47) is bonded in a distorted single-bond geometry to one C(42) and one H(21) atom. The C(47)-H(21) bond length is 0.95 Å. In the fourteenth C site, C(48) is bonded in a distorted trigonal planar geometry to one C(45), one N(13), and one N(14) atom. The C(48)-N(13) bond length is 1.34 Å. The C(48)-N(14) bond length is 1.37 Å. In the fifteenth C site, C(34) is bonded in a distorted bent 120 degrees geometry to one C(40), one O(13), and one O(14) atom. The C(34)-O(13) bond length is 1.24 Å. The C(34)-O(14) bond length is 1.26 Å. In the sixteenth C site, C(35) is bonded in a distorted single-bond geometry to one C(36), one C(40), and one H(15) atom. The C(35)-H(15) bond length is 0.95 Å. In the seventeenth C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(3), and one O(4) atom. The C(1)-C(6) bond length is 1.51 Å. The C(1)-O(3) bond length is 1.23 Å. The C(1)-O(4) bond length is 1.27 Å. In the eighteenth C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(1), and one O(2) atom. The C(2)-C(4) bond length is 1.51 Å. The C(2)-O(1) bond length is 1.26 Å. The C(2)-O(2) bond length is 1.27 Å. In the nineteenth C site, C(3) is bonded in a distorted single-bond geometry to one C(4), one C(8), and one H(1) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-C(8) bond length is 1.39 Å. The C(3)-H(1) bond length is 0.95 Å. In the twentieth 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 1.39 Å. In the twenty-first C site, C(5) is bonded in a distorted single-bond geometry to one C(4), one C(6), and one H(2) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-H(2) bond length is 0.95 Å. In the twenty-second 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 1.39 Å. In the twenty-third C site, C(7) is bonded in a distorted single-bond geometry to one C(6), one C(8), and one H(3) atom. The C(7)-C(8) bond length is 1.39 Å. The C(7)-H(3) bond length is 0.95 Å. In the twenty-fourth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(3), one C(7), and one N(9) atom. The C(8)-N(9) bond length is 1.39 Å. In the twenty-fifth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(10), one N(9), and one O(5) atom. The C(9)-C(10) bond length is 1.50 Å. The C(9)-N(9) bond length is 1.35 Å. The C(9)-O(5) bond length is 1.24 Å. In the twenty-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 1.39 Å. The C(10)-C(15) bond length is 1.39 Å. In the twenty-seventh 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 1.39 Å. The C(11)-H(4) bond length is 0.95 Å. In the twenty-eighth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(11), one C(13), and one H(5) atom. The C(12)-C(13) bond length is 1.39 Å. The C(12)-H(5) bond length is 0.95 Å. In the twenty-ninth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(12), one C(14), and one C(16) atom. The C(13)-C(14) bond length is 1.39 Å. The C(13)-C(16) bond length is 1.46 Å. In the thirtieth C site, C(14) is bonded in a distorted trigonal planar geometry to one C(13), one C(15), and one H(6) atom. The C(14)-C(15) bond length is 1.39 Å. The C(14)-H(6) bond length is 0.95 Å. In the thirty-first C site, C(15) is bonded in a 1-coordinate geometry to one C(10), one C(14), and one H(7) atom. The C(15)-H(7) bond length is 0.95 Å. In the thirty-second C site, C(16) is bonded in a distorted trigonal planar geometry to one C(13), one N(1), and one N(4) atom. The C(16)-N(1) bond length is 1.32 Å. The C(16)-N(4) bond length is 1.38 Å. In the thirty-third C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(20), one O(6), and one O(7) atom. The C(17)-C(20) bond length is 1.51 Å. The C(17)-O(6) bond length is 1.27 Å. The C(17)-O(7) bond length is 1.24 Å. In the thirty-fourth C site, C(18) is bonded in a bent 120 degrees geometry to one C(24), one O(8), and one O(9) atom. The C(18)-C(24) bond length is 1.50 Å. The C(18)-O(8) bond length is 1.28 Å. The C(18)-O(9) bond length is 1.25 Å. In the thirty-fifth C site, C(19) is bonded in a distorted single-bond geometry to one C(20), one C(24), and one H(8) atom. The C(19)-C(20) bond length is 1.39 Å. The C(19)-C(24) bond length is 1.39 Å. The C(19)-H(8) bond length is 0.95 Å. In the thirty-sixth C site, C(20) is bonded in a trigonal planar geometry to one C(17), one C(19), and one C(21) atom. The C(20)-C(21) bond length is 1.39 Å. In the thirty-seventh C site, C(21) is bonded in a distorted single-bond geometry to one C(20) and one H(9) atom. The C(21)-H(9) bond length is 0.95 Å. In the thirty-eighth C site, C(22) is bonded in a distorted single-bond geometry to one N(10) atom. The C(22)-N(10) bond length is 1.40 Å. In the thirty-ninth C site, C(23) is bonded in a distorted single-bond geometry to one C(24) and one H(10) atom. The C(23)-C(24) bond length is 1.39 Å. The C(23)-H(10) bond length is 0.95 Å. In the fortieth C site, C(24) is bonded in a trigonal planar geometry to one C(18), one C(19), and one C(23) atom. In the forty-first C site, C(25) is bonded in a distorted bent 120 degrees geometry to one C(26), one N(10), and one O(10) atom. The C(25)-C(26) bond length is 1.51 Å. The C(25)-N(10) bond length is 1.32 Å. The C(25)-O(10) bond length is 1.24 Å. In the forty-second C site, C(26) is bonded in a distorted trigonal planar geometry to one C(25), one C(27), and one C(31) atom. The C(26)-C(27) bond length is 1.39 Å. The C(26)-C(31) bond length is 1.39 Å. In the forty-third C site, C(27) is bonded in a single-bond geometry to one C(26) and one H(11) atom. The C(27)-H(11) bond length is 0.95 Å. In the forty-fourth C site, C(28) is bonded in a distorted single-bond geometry to one C(29) and one H(12) atom. The C(28)-C(29) bond length is 1.39 Å. The C(28)-H(12) bond length is 0.95 Å. In the forty-fifth C site, C(29) is bonded in a distorted single-bond geometry to one C(28), one C(30), and one C(32) atom. The C(29)-C(30) bond length is 1.39 Å. The C(29)-C(32) bond length is 1.47 Å. In the forty-sixth C site, C(30) is bonded in a 1-coordinate geometry to one C(29), one C(31), and one H(13) atom. The C(30)-C(31) bond length is 1.39 Å. The C(30)-H(13) bond length is 0.95 Å. In the forty-seventh C site, C(31) is bonded in a distorted trigonal planar geometry to one C(26), one C(30), and one H(14) atom. The C(31)-H(14) bond length is 0.95 Å. In the forty-eighth C site, C(32) is bonded in a distorted trigonal planar geometry to one C(29), one N(5), and one N(8) atom. The C(32)-N(5) bond length is 1.39 Å. The C(32)-N(8) bond length is 1.35 Å. There are fifteen inequivalent N sites. In the first N site, N(1) is bonded in a distorted single-bond geometry to one C(16) 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 Cu(5), one N(1), and one N(3) atom. The N(2)-N(3) bond length is 1.34 Å. In the third N site, N(3) is bonded in a distorted single-bond geometry to one Cu(3), one N(2), and one N(4) atom. The N(3)-N(4) bond length is 1.33 Å. In the fourth N site, N(4) is bonded in a distorted single-bond geometry to one C(16) and one N(3) atom. In the fifth N site, N(5) is bonded in a single-bond geometry to one C(32) and one N(6) atom. The N(5)-N(6) bond length is 1.34 Å. In the sixth N site, N(6) is bonded in a 3-coordinate geometry to one Cu(5), one N(5), and one N(7) atom. The N(6)-N(7) bond length is 1.34 Å. In the seventh N site, N(7) is bonded in a distorted bent 120 degrees geometry to one Cu(4) and one N(6) atom. In the eighth N site, N(8) is bonded in a distorted single-bond geometry to one C(32) atom. In the ninth N site, N(9) is bonded in a distorted trigonal planar geometry to one C(8), one C(9), and one H(22) atom. The N(9)-H(22) bond length is 0.88 Å. In the tenth N site, N(10) is bonded in a distorted trigonal planar geometry to one C(22), one C(25), and one H(23) atom. The N(10)-H(23) bond length is 0.88 Å. In the eleventh N site, N(11) is bonded in a distorted trigonal planar geometry to one C(38), one C(41), and one H(24) atom. The N(11)-H(24) bond length is 0.88 Å. In the twelfth N site, N(12) is bonded in a distorted trigonal planar geometry to one Cu(3), one N(13), and one N(15) atom. The N(12)-N(13) bond length is 1.32 Å. The N(12)-N(15) bond length is 1.33 Å. In the thirteenth N site, N(13) is bonded in a single-bond geometry to one C(48) and one N(12) atom. In the fourteenth N site, N(14) is bonded in a single-bond geometry to one C(48) and one N(15) atom. The N(14)-N(15) bond length is 1.31 Å. In the fifteenth N site, N(15) is bonded in a trigonal planar geometry to one Cu(4), one N(12), and one N(14) atom. There are twenty-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(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(11) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(12) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(14) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(15) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(19) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(21) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(23) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(27) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(28) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(30) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(31) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(35) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(37) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(39) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(43) atom. In the nineteenth H site, H(19) is bonded in a single-bond geometry to one C(44) atom. In the twentieth H site, H(20) is bonded in a single-bond geometry to one C(46) atom. In the twenty-first H site, H(21) is bonded in a single-bond geometry to one C(47) atom. In the twenty-second H site, H(22) is bonded in a single-bond geometry to one N(9) atom. In the twenty-third H site, H(23) is bonded in a single-bond geometry to one N(10) atom. In the twenty-fourth H site, H(24) is bonded in a single-bond geometry to one N(11) atom. There are sixteen 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(2) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(2) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(1) 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 distorted single-bond geometry to one Cu(2) and one C(17) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Cu(1) and one C(17) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Cu(6) and one C(18) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Cu(7) and one C(18) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one C(25) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(33) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(33) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Cu(6) and one C(34) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one Cu(7) and one C(34) atom. In the fifteenth O site, O(15) is bonded in a single-bond geometry to one C(41) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Cu(3), one Cu(4), and one Cu(5) atom. Linkers: 15 [O]C(=O)c1cc(NC(=O)c2ccc(C3=N[N]N=N3)cc2)cc(C([O])=O)c1 ,9 [O]C(=O)c1cc(NC(=O)c2ccc(C3=NN=N[N]3)cc2)cc(C([O])=O)c1. Metal clusters: 12 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4 ,8 [N]1[N][Cu]2[N][N][Cu](N=N[Cu]1)O2. The MOF has largest included sphere 24.55 A, density 0.38 g/cm3, surface area 3817.03 m2/g, accessible volume 2.17 cm3/g

TAKTOR_clean

FeC8H4O5 crystallizes in the tetragonal I4_122 space group. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 55°. Both Fe(1)-O(1) bond lengths are 1.97 Å. Both Fe(1)-O(2) bond lengths are 1.97 Å. Both Fe(1)-O(3) bond lengths are 1.94 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 1.40 Å. The C(4)-H(3) bond length is 0.93 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 1.50 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 1.45 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 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 1.44 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 0.93 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 O(3) atom. The H(2)-O(3) bond length is 0.82 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 Fe(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Fe(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one H(2) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)cc(-c2cc(C([O])=O)cc(C([O])=O)c2)c1. Metal clusters: 8 [Fe]. The MOF has largest included sphere 7.07 A, density 1.18 g/cm3, surface area 3324.64 m2/g, accessible volume 0.50 cm3/g

AWAKEQ_clean

CdC24H20(NO)4(CH)3C9H6N 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 schembl1705614 molecules, and four CdC24H20(NO)4 clusters. In each CdC24H20(NO)4 cluster, Cd(1) is bonded in a distorted pentagonal pyramidal geometry to one N(2), one N(3), one O(1), one O(2), one O(3), and one O(4) atom. The Cd(1)-N(2) bond length is 2.32 Å. The Cd(1)-N(3) bond length is 2.34 Å. The Cd(1)-O(1) bond length is 2.34 Å. The Cd(1)-O(2) bond length is 2.45 Å. The Cd(1)-O(3) bond length is 2.41 Å. The Cd(1)-O(4) bond length is 2.43 Å. There are twenty-four inequivalent C sites. In the first C site, C(17) is bonded in a single-bond geometry to one C(19) and one H(12) atom. The C(17)-C(19) bond length is 1.38 Å. The C(17)-H(12) bond length is 0.93 Å. In the second C site, C(18) is bonded in a distorted single-bond geometry to one C(19) and one H(13) atom. The C(18)-C(19) bond length is 1.39 Å. The C(18)-H(13) bond length is 0.93 Å. In the third C site, C(19) is bonded in a trigonal planar geometry to one C(17), one C(18), and one C(20) atom. The C(19)-C(20) bond length is 1.51 Å. In the fourth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one C(19), one O(3), and one O(4) atom. The C(20)-O(3) bond length is 1.25 Å. The C(20)-O(4) bond length is 1.25 Å. In the fifth C site, C(21) is bonded in a trigonal planar geometry to one C(22), one C(23), and one C(36) atom. The C(21)-C(22) bond length is 1.38 Å. The C(21)-C(23) bond length is 1.37 Å. The C(21)-C(36) bond length is 1.50 Å. In the sixth C site, C(22) is bonded in a single-bond geometry to one C(21) and one H(14) atom. The C(22)-H(14) bond length is 0.93 Å. In the seventh C site, C(23) is bonded in a single-bond geometry to one C(21) 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 bent 120 degrees geometry to one N(3) and one H(16) atom. The C(24)-N(3) bond length is 1.33 Å. The C(24)-H(16) bond length is 0.93 Å. In the ninth C site, C(25) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(17) atom. The C(25)-N(3) bond length is 1.34 Å. The C(25)-H(17) bond length is 0.93 Å. In the tenth C site, C(26) is bonded in a distorted trigonal planar geometry to one C(28), one N(2), and one H(18) atom. The C(26)-C(28) bond length is 1.37 Å. The C(26)-N(2) bond length is 1.33 Å. The C(26)-H(18) bond length is 0.93 Å. In the eleventh C site, C(27) is bonded in a distorted trigonal planar geometry to one C(29), one N(2), and one H(19) atom. The C(27)-C(29) bond length is 1.37 Å. The C(27)-N(2) bond length is 1.34 Å. The C(27)-H(19) bond length is 0.93 Å. In the twelfth C site, C(28) is bonded in a distorted single-bond geometry to one C(26), one C(30), and one H(20) atom. The C(28)-C(30) bond length is 1.38 Å. The C(28)-H(20) bond length is 0.93 Å. In the thirteenth C site, C(29) is bonded in a distorted single-bond geometry to one C(27), one C(30), and one H(21) atom. The C(29)-C(30) bond length is 1.38 Å. The C(29)-H(21) bond length is 0.93 Å. In the fourteenth C site, C(30) is bonded in a trigonal planar geometry to one C(28), one C(29), and one C(31) atom. The C(30)-C(31) bond length is 1.50 Å. In the fifteenth C site, C(31) is bonded in a 3-coordinate geometry to one C(30); one N(4); and two equivalent H(22,23) atoms. The C(31)-N(4) bond length is 1.46 Å. Both C(31)-H(22,23) bond lengths are 0.97 Å. In the sixteenth C site, C(32) is bonded in a distorted trigonal planar geometry to one C(34), one N(4), and one H(24) atom. The C(32)-C(34) bond length is 1.48 Å. The C(32)-N(4) bond length is 1.46 Å. The C(32)-H(24) bond length is 0.93 Å. In the seventeenth C site, C(33) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(25) atom. The C(33)-N(4) bond length is 1.47 Å. The C(33)-H(25) bond length is 0.93 Å. In the eighteenth C site, C(34) is bonded in a distorted bent 120 degrees geometry to one C(32), one N(5), and one H(26) atom. The C(34)-N(5) bond length is 1.46 Å. The C(34)-H(26) bond length is 0.93 Å. In the nineteenth C site, C(35) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(27) atom. The C(35)-N(5) bond length is 1.46 Å. The C(35)-H(27) bond length is 0.93 Å. In the twentieth C site, C(36) is bonded in a 3-coordinate geometry to one C(21); one N(5); and two equivalent H(28,29) atoms. The C(36)-N(5) bond length is 1.46 Å. Both C(36)-H(28,29) bond lengths are 0.97 Å. In the twenty-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 1.25 Å. The C(1)-O(2) bond length is 1.25 Å. In the twenty-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 1.38 Å. In the twenty-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 twenty-fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(2) and one H(2) atom. The C(4)-H(2) bond length is 0.93 Å. There are four inequivalent N sites. In the first N site, N(2) is bonded in a trigonal planar geometry to one Cd(1), one C(26), and one C(27) atom. In the second N site, N(3) is bonded in a trigonal planar geometry to one Cd(1), one C(24), and one C(25) atom. In the third N site, N(4) is bonded in a trigonal non-coplanar geometry to one C(31), one C(32), and one C(33) atom. In the fourth N site, N(5) is bonded in a trigonal non-coplanar geometry to one C(34), one C(35), and one C(36) atom. There are eighteen 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(12) is bonded in a single-bond geometry to one C(17) atom. In the fourth H site, H(13) is bonded in a single-bond geometry to one C(18) atom. In the fifth H site, H(14) is bonded in a single-bond geometry to one C(22) atom. In the sixth H site, H(15) is bonded in a single-bond geometry to one C(23) atom. In the seventh H site, H(16) is bonded in a single-bond geometry to one C(24) atom. In the eighth H site, H(17) is bonded in a single-bond geometry to one C(25) atom. In the ninth H site, H(18) is bonded in a single-bond geometry to one C(26) atom. In the tenth H site, H(19) is bonded in a single-bond geometry to one C(27) atom. In the eleventh H site, H(20) is bonded in a single-bond geometry to one C(28) atom. In the twelfth H site, H(21) is bonded in a single-bond geometry to one C(29) atom. In the thirteenth H site, H(22,23) is bonded in a single-bond geometry to one C(31) atom. In the fourteenth H site, H(24) is bonded in a single-bond geometry to one C(32) atom. In the fifteenth H site, H(25) is bonded in a single-bond geometry to one C(33) atom. In the sixteenth H site, H(26) is bonded in a single-bond geometry to one C(34) atom. In the seventeenth H site, H(27) is bonded in a single-bond geometry to one C(35) atom. In the eighteenth H site, H(28,29) is bonded in a single-bond geometry to one C(36) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(20) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Cd(1) and one C(20) atom. Linkers: 2 [CH]1[CH]N(Cc2ccncc2)[CH][CH]N1Cc1ccncc1 ,4 [O]C(=O)c1ccc(N(c2ccccc2)c2ccc(C([O])=O)cc2)cc1. Metal clusters: 4 [C]1O[Cd]2(O1)O[C]O2. The MOF has largest included sphere 5.67 A, density 1.20 g/cm3, surface area 5006.68 m2/g, accessible volume 0.46 cm3/g

DUWBEE_clean

CdH3(C2O)4 crystallizes in the orthorhombic Pbcn space group. There are four inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(4), one O(7), one O(8), and one O(9) atom. The Cd(1)-O(10) bond length is 2.52 Å. The Cd(1)-O(12) bond length is 2.27 Å. The Cd(1)-O(4) bond length is 2.18 Å. The Cd(1)-O(7) bond length is 2.33 Å. The Cd(1)-O(8) bond length is 2.36 Å. The Cd(1)-O(9) bond length is 2.31 Å. In the second Cd site, Cd(2) is bonded in a distorted T-shaped geometry to one O(11), one O(3), and one O(9) atom. The Cd(2)-O(11) bond length is 2.23 Å. The Cd(2)-O(3) bond length is 2.23 Å. The Cd(2)-O(9) bond length is 2.33 Å. In the third Cd site, Cd(3) is bonded in a 3-coordinate geometry to one O(13), one O(16), and one O(5) atom. The Cd(3)-O(13) bond length is 2.28 Å. The Cd(3)-O(16) bond length is 2.25 Å. The Cd(3)-O(5) bond length is 2.33 Å. In the fourth Cd site, Cd(4) is bonded in a 6-coordinate geometry to one O(1), one O(14), one O(15), one O(2), one O(5), and one O(6) atom. The Cd(4)-O(1) bond length is 2.31 Å. The Cd(4)-O(14) bond length is 2.19 Å. The Cd(4)-O(15) bond length is 2.21 Å. The Cd(4)-O(2) bond length is 2.34 Å. The Cd(4)-O(5) bond length is 2.33 Å. The Cd(4)-O(6) bond length is 2.41 Å. There are thirty-two inequivalent C sites. In the first C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(8) atom. The C(2)-C(1) bond length is 1.51 Å. The C(2)-C(3) bond length is 1.38 Å. The C(2)-C(8) bond length is 1.39 Å. In the second C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-H(1) bond length is 0.95 Å. In the third C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(3), and one O(4) atom. The C(1)-O(3) bond length is 1.24 Å. The C(1)-O(4) bond length is 1.26 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(6) atom. The C(4)-C(5) bond length is 1.49 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), one O(1), and one O(2) atom. The C(5)-O(1) bond length is 1.27 Å. The C(5)-O(2) bond length is 1.25 Å. In the sixth C site, C(6) is bonded in a single-bond geometry to one C(4), 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 0.95 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(6), one C(8), and one C(9) atom. The C(7)-C(8) bond length is 1.39 Å. The C(7)-C(9) bond length is 1.49 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(2), one C(7), and one H(3) atom. The C(8)-H(3) bond length is 0.95 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(7) atom. The C(9)-C(10) bond length is 1.40 Å. The C(9)-C(14) bond length is 1.39 Å. In the tenth C site, C(10) is bonded in a single-bond geometry to one C(11), one C(9), and one H(4) atom. The C(10)-C(11) bond length is 1.40 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 C(15) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-C(15) bond length is 1.49 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(11), one C(13), and one H(5) atom. The C(12)-C(13) bond length is 1.40 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(12), one C(14), and one C(16) atom. The C(13)-C(14) bond length is 1.39 Å. The C(13)-C(16) bond length is 1.50 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13), one C(9), and one H(6) atom. The C(14)-H(6) bond length is 0.95 Å. In the fifteenth C site, C(15) is bonded in a bent 120 degrees geometry to one C(11), one O(5), and one O(6) atom. The C(15)-O(5) bond length is 1.29 Å. The C(15)-O(6) bond length is 1.24 Å. In the sixteenth C site, C(16) is bonded in a bent 120 degrees geometry to one C(13), one O(7), and one O(8) atom. The C(16)-O(7) bond length is 1.26 Å. The C(16)-O(8) bond length is 1.25 Å. In the seventeenth C site, C(17) is bonded in a bent 120 degrees geometry to one C(18), one O(10), and one O(9) atom. The C(17)-C(18) bond length is 1.50 Å. The C(17)-O(10) bond length is 1.25 Å. The C(17)-O(9) bond length is 1.27 Å. In the eighteenth C site, C(18) is bonded in a trigonal planar geometry to one C(17), one C(19), and one C(23) atom. The C(18)-C(19) bond length is 1.38 Å. The C(18)-C(23) bond length is 1.39 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(7) atom. The C(19)-C(20) bond length is 1.39 Å. The C(19)-H(7) bond length is 0.95 Å. In the twentieth C site, C(20) is bonded in a trigonal planar geometry to one C(19), one C(21), and one C(32) atom. The C(20)-C(21) bond length is 1.40 Å. The C(20)-C(32) bond length is 1.50 Å. In the twenty-first C site, C(21) is bonded in a distorted single-bond geometry to one C(20), one C(22), and one H(8) atom. The C(21)-C(22) bond length is 1.41 Å. The C(21)-H(8) bond length is 0.95 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 1.40 Å. The C(22)-C(24) bond length is 1.49 Å. In the twenty-third C site, C(23) is bonded in a single-bond geometry to one C(18), one C(22), and one H(9) atom. The C(23)-H(9) bond length is 0.95 Å. In the twenty-fourth C site, C(24) is bonded in a trigonal planar geometry to one C(22), one C(25), and one C(29) atom. The C(24)-C(25) bond length is 1.40 Å. The C(24)-C(29) bond length is 1.40 Å. In the twenty-fifth C site, C(25) is bonded in a distorted single-bond geometry to one C(24), one C(26), and one H(10) atom. The C(25)-C(26) bond length is 1.39 Å. The C(25)-H(10) bond length is 0.95 Å. In the twenty-sixth C site, C(26) is bonded in a trigonal planar geometry to one C(25), one C(27), and one C(31) atom. The C(26)-C(27) bond length is 1.39 Å. The C(26)-C(31) bond length is 1.51 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(11) atom. The C(27)-C(28) bond length is 1.38 Å. The C(27)-H(11) bond length is 0.95 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(30) atom. The C(28)-C(29) bond length is 1.40 Å. The C(28)-C(30) bond length is 1.50 Å. In the twenty-ninth C site, C(31) is bonded in a distorted bent 120 degrees geometry to one C(26), one O(11), and one O(12) atom. The C(31)-O(11) bond length is 1.25 Å. The C(31)-O(12) bond length is 1.25 Å. In the thirtieth C site, C(32) is bonded in a distorted bent 120 degrees geometry to one C(20), one O(15), and one O(16) atom. The C(32)-O(15) bond length is 1.26 Å. The C(32)-O(16) bond length is 1.25 Å. In the thirty-first C site, C(29) is bonded in a distorted single-bond geometry to one C(24), one C(28), and one H(12) atom. The C(29)-H(12) bond length is 0.95 Å. In the thirty-second C site, C(30) is bonded in a distorted bent 120 degrees geometry to one C(28), one O(13), and one O(14) atom. The C(30)-O(13) bond length is 1.25 Å. The C(30)-O(14) bond length is 1.26 Å. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(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) 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(12) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(14) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(19) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(21) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(23) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(25) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(27) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(29) atom. There are sixteen inequivalent O sites. In the first O site, O(5) is bonded in a distorted T-shaped geometry to one Cd(3), one Cd(4), and one C(15) atom. In the second O site, O(6) is bonded in an L-shaped geometry to one Cd(4) and one C(15) atom. In the third O site, O(7) is bonded in an L-shaped geometry to one Cd(1) and one C(16) atom. In the fourth O site, O(8) is bonded in an L-shaped geometry to one Cd(1) and one C(16) atom. In the fifth O site, O(9) is bonded in a distorted T-shaped geometry to one Cd(1), one Cd(2), and one C(17) atom. In the sixth O site, O(10) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(17) atom. In the seventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Cd(2) and one C(31) atom. In the eighth O site, O(1) is bonded in an L-shaped geometry to one Cd(4) and one C(5) atom. In the ninth O site, O(4) is bonded in a bent 120 degrees geometry to one Cd(1) and one C(1) atom. In the tenth O site, O(12) is bonded in a bent 120 degrees geometry to one Cd(1) and one C(31) atom. In the eleventh O site, O(13) is bonded in a bent 150 degrees geometry to one Cd(3) and one C(30) atom. In the twelfth O site, O(14) is bonded in a bent 120 degrees geometry to one Cd(4) and one C(30) atom. In the thirteenth O site, O(15) is bonded in a bent 120 degrees geometry to one Cd(4) and one C(32) atom. In the fourteenth O site, O(16) is bonded in a distorted single-bond geometry to one Cd(3) and one C(32) atom. In the fifteenth O site, O(2) is bonded in an L-shaped geometry to one Cd(4) and one C(5) atom. In the sixteenth O site, O(3) is bonded in a bent 150 degrees geometry to one Cd(2) and one C(1) atom. Linkers: 16 [O]C(=O)c1cc(C([O])=O)cc(-c2cc(C([O])=O)cc(C([O])=O)c2)c1. Metal clusters: 16 [C]1O[Cd]O[C]O[Cd]23(O1)(O[C]O2)O[C]O3. RCSR code: pts. The MOF has largest included sphere 7.47 A, density 0.97 g/cm3, surface area 3210.11 m2/g, accessible volume 0.61 cm3/g

GADRAH_clean

NaCo3H9(C9O7)2 crystallizes in the monoclinic C2 space group. Na(1) is bonded in a 3-coordinate geometry to one O(12) and two equivalent O(14) atoms. The Na(1)-O(12) bond length is 2.30 Å. There is one shorter (2.35 Å) and one longer (2.59 Å) Na(1)-O(14) bond length. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a 4-coordinate geometry to one O(1), one O(13), one O(6), and one O(9) atom. The Co(1)-O(1) bond length is 1.99 Å. The Co(1)-O(13) bond length is 1.98 Å. The Co(1)-O(6) bond length is 2.58 Å. The Co(1)-O(9) bond length is 2.04 Å. In the second Co site, Co(2) is bonded to one O(13), one O(2), one O(3), one O(6), and one O(7) atom to form corner-sharing CoO5 square pyramids. The corner-sharing octahedral tilt angles are 68°. The Co(2)-O(13) bond length is 2.05 Å. The Co(2)-O(2) bond length is 2.08 Å. The Co(2)-O(3) bond length is 2.11 Å. The Co(2)-O(6) bond length is 2.22 Å. The Co(2)-O(7) bond length is 2.07 Å. In the third Co site, Co(3) is bonded to one O(10), one O(11), one O(12), one O(13), one O(5), and one O(8) atom to form distorted corner-sharing CoO6 octahedra. The Co(3)-O(10) bond length is 2.12 Å. The Co(3)-O(11) bond length is 2.21 Å. The Co(3)-O(12) bond length is 2.19 Å. The Co(3)-O(13) bond length is 2.04 Å. The Co(3)-O(5) bond length is 2.11 Å. The Co(3)-O(8) bond length is 2.04 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 1.40 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(3) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-H(3) 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 1.38 Å. The C(3)-C(8) bond length is 1.51 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(4) atom. The C(4)-C(5) bond length is 1.41 Å. The C(4)-H(4) 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 1.40 Å. The C(5)-C(9) bond length is 1.51 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(5) atom. The C(6)-H(5) 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 1.24 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 1.27 Å. The C(8)-O(4) bond length is 1.25 Å. In the ninth C site, C(9) is bonded in a bent 120 degrees geometry to one C(5), one O(5), and one O(6) atom. The C(9)-O(5) bond length is 1.26 Å. The C(9)-O(6) bond length is 1.26 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 1.38 Å. The C(10)-C(15) bond length is 1.40 Å. The C(10)-C(16) bond length is 1.51 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(10), one C(12), and one H(6) atom. The C(11)-C(12) bond length is 1.40 Å. The C(11)-H(6) 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 1.52 Å. In the thirteenth C site, C(13) is bonded in a single-bond geometry to one C(12), one C(14), and one H(7) atom. The C(13)-C(14) bond length is 1.41 Å. The C(13)-H(7) bond length is 0.95 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(18) atom. The C(14)-C(15) bond length is 1.40 Å. The C(14)-C(18) bond length is 1.50 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(8) atom. The C(15)-H(8) bond length is 0.95 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(7), and one O(8) atom. The C(16)-O(7) bond length is 1.24 Å. The C(16)-O(8) bond length is 1.26 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 1.24 Å. The C(17)-O(9) bond length is 1.27 Å. In the eighteenth C site, C(18) is bonded in a 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 1.29 Å. There are nine inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(14) atom. The H(1)-O(14) bond length is 0.85 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(14) atom. The H(2)-O(14) bond length is 0.83 Å. In the third H site, H(3) is bonded in a single-bond geometry to one C(2) atom. In the fourth H site, H(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(6) 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(13) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(15) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one O(13) atom. The H(9)-O(13) bond length is 0.83 Å. There are fourteen inequivalent O sites. In the first O site, O(5) is bonded in a bent 120 degrees geometry to one Co(3) and one C(9) atom. In the second O site, O(6) is bonded in a 3-coordinate geometry to one Co(1), one Co(2), and one C(9) atom. In the third O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Co(2) and one C(16) atom. In the fourth O site, O(8) is bonded in a bent 120 degrees geometry to one Co(3) and one C(16) atom. In the fifth O site, O(9) is bonded in a water-like geometry to one Co(1) and one C(17) atom. In the sixth O site, O(10) is bonded in a bent 150 degrees geometry to one Co(3) and one C(17) atom. In the seventh O site, O(11) is bonded in an L-shaped geometry to one Co(3) and one C(18) atom. In the eighth O site, O(12) is bonded in a 3-coordinate geometry to one Na(1), one Co(3), and one C(18) atom. In the ninth O site, O(13) is bonded in a distorted single-bond geometry to one Co(1), one Co(2), one Co(3), and one H(9) atom. In the tenth O site, O(14) is bonded in a distorted water-like geometry to two equivalent Na(1), one H(1), and one H(2) atom. In the eleventh O site, O(1) is bonded in a bent 120 degrees geometry to one Co(1) and one C(7) atom. In the twelfth O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Co(2) and one C(7) atom. In the thirteenth O site, O(3) is bonded in a bent 120 degrees geometry to one Co(2) and one C(8) atom. In the fourteenth O site, O(4) is bonded in a single-bond geometry to one C(8) atom. Linkers: 8 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 2 O.O.O=[C]O[Co]12O[C]O[Co](O)O[C]O[Co]3(O[C]O1)(O[C]O2)O[C]O3.O=[C]O[Co]12O[C]O[Co](O)O[C]O[Co]3(O[C]O1)(O[C]O2)O[C]O3.[Na].[Na]. The MOF has largest included sphere 6.67 A, density 1.16 g/cm3, surface area 3418.82 m2/g, accessible volume 0.37 cm3/g

AKOBAF_clean

CdC32H28(N2O)4(CH)8 is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight isobutylene molecules and four CdC32H28(N2O)4 clusters. In each CdC32H28(N2O)4 cluster, Cd(1) is bonded in a rectangular see-saw-like geometry to two equivalent N(1) and two equivalent N(3) atoms. Both Cd(1)-N(1) bond lengths are 2.38 Å. Both Cd(1)-N(3) bond lengths are 2.33 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(5), and one N(2) atom. The C(1)-C(2) bond length is 1.40 Å. The C(1)-C(5) bond length is 1.40 Å. The C(1)-N(2) bond length is 1.39 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(1), one N(1), and one H(2) atom. The C(2)-N(1) bond length is 1.33 Å. The C(2)-H(2) bond length is 0.93 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(4), one N(1), and one H(3) atom. The C(3)-C(4) bond length is 1.36 Å. The C(3)-N(1) bond length is 1.35 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(3) and one H(4) atom. The C(4)-H(4) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(1) and one H(5) atom. The C(5)-H(5) bond length is 0.93 Å. In the sixth C site, C(10) is bonded in a distorted trigonal planar geometry to one N(2) and one O(1) atom. The C(10)-N(2) bond length is 1.34 Å. The C(10)-O(1) bond length is 1.20 Å. In the seventh C site, C(11) is bonded in a distorted trigonal planar geometry to one C(12), one C(15), and one N(4) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-C(15) bond length is 1.38 Å. The C(11)-N(4) bond length is 1.40 Å. In the eighth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(11), one N(3), and one H(11) atom. The C(12)-N(3) bond length is 1.34 Å. The C(12)-H(11) bond length is 0.93 Å. In the ninth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(14), one N(3), and one H(12) atom. The C(13)-C(14) bond length is 1.38 Å. The C(13)-N(3) bond length is 1.34 Å. The C(13)-H(12) bond length is 0.93 Å. In the tenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13) and one H(13) atom. The C(14)-H(13) bond length is 0.93 Å. In the eleventh C site, C(15) is bonded in a distorted single-bond geometry to one C(11) and one H(14) atom. The C(15)-H(14) bond length is 0.93 Å. In the twelfth C site, C(16) is bonded in a water-like geometry to one C(17), one C(20), one H(15), and one H(16) atom. The C(16)-C(17) bond length is 1.51 Å. The C(16)-C(20) bond length is 1.51 Å. The C(16)-H(15) bond length is 0.97 Å. The C(16)-H(16) bond length is 0.97 Å. In the thirteenth C site, C(17) is bonded in a trigonal planar geometry to one C(16), one C(18), and one C(19) atom. The C(17)-C(18) bond length is 1.38 Å. The C(17)-C(19) bond length is 1.40 Å. In the fourteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(17) and one H(17) atom. The C(18)-H(17) bond length is 0.93 Å. In the fifteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(17) and one H(18) atom. The C(19)-H(18) bond length is 0.93 Å. In the sixteenth C site, C(20) is bonded in a distorted trigonal planar geometry to one C(16), one N(4), and one O(2) atom. The C(20)-N(4) bond length is 1.36 Å. The C(20)-O(2) bond length is 1.22 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Cd(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 C(1), one C(10), and one H(1) atom. The N(2)-H(1) bond length is 0.86 Å. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cd(1), one C(12), and one C(13) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one C(11), one C(20), and one H(10) atom. The N(4)-H(10) bond length is 0.86 Å. There are fourteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one 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(10) is bonded in a single-bond geometry to one N(4) atom. In the seventh H site, H(11) is bonded in a single-bond geometry to one C(12) atom. In the eighth H site, H(12) is bonded in a single-bond geometry to one C(13) atom. In the ninth H site, H(13) is bonded in a single-bond geometry to one C(14) atom. In the tenth H site, H(14) is bonded in a single-bond geometry to one C(15) atom. In the eleventh H site, H(15) is bonded in a single-bond geometry to one C(16) atom. In the twelfth H site, H(16) is bonded in a single-bond geometry to one C(16) atom. In the thirteenth H site, H(18) is bonded in a single-bond geometry to one C(19) atom. In the fourteenth H site, H(17) is bonded in a single-bond geometry to one C(18) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one C(10) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(20) atom. Linkers: 8 O=C(Cc1ccc(CC(=O)Nc2cccnc2)cc1)Nc1cccnc1. Metal clusters: 4 [Cd]. The MOF has largest included sphere 4.84 A, density 1.15 g/cm3, surface area 5048.20 m2/g, accessible volume 0.44 cm3/g

CAKXUJ_clean

TbC7H2(NO3)2 crystallizes in the monoclinic P2_1/c 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(4), and one O(5) atom. The Tb(1)-N(1) bond length is 2.59 Å. The Tb(1)-N(2) bond length is 2.63 Å. The Tb(1)-O(1) bond length is 2.38 Å. The Tb(1)-O(2) bond length is 2.37 Å. The Tb(1)-O(3) bond length is 2.42 Å. The Tb(1)-O(4) bond length is 2.44 Å. The Tb(1)-O(5) bond length is 2.42 Å. There are seven inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(3), one C(5), and one N(1) atom. The C(1)-C(3) bond length is 1.39 Å. The C(1)-C(5) bond length is 1.52 Å. The C(1)-N(1) bond length is 1.33 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(2), and one O(4) atom. The C(2)-C(4) bond length is 1.51 Å. The C(2)-O(2) bond length is 1.25 Å. The C(2)-O(4) bond length is 1.25 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(1), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.37 Å. The C(3)-H(1) bond length is 0.96 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(2), one C(3), and one N(2) atom. The C(4)-N(2) bond length is 1.34 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(6) atom. The C(5)-O(1) bond length is 1.26 Å. The C(5)-O(6) bond length is 1.24 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(2) atom. The C(6)-N(1) bond length is 1.34 Å. The C(6)-N(2) bond length is 1.33 Å. The C(6)-H(2) bond length is 0.96 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(5) atom. The C(7)-O(3) bond length is 1.25 Å. The C(7)-O(5) 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(1), and one C(6) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Tb(1), one C(4), 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(5) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Tb(1) and one C(2) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Tb(1) and one C(7) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Tb(1) and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Tb(1) and one C(7) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one C(5) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)ncn1 ,1 [O]C(=O)C([O])=O. Metal clusters: 4 [Tb]. The MOF has largest included sphere 4.10 A, density 2.02 g/cm3, surface area 2507.81 m2/g, accessible volume 0.24 cm3/g

GEGGIK_clean

Co2C16H6O9 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(6), one O(7), and two equivalent O(9) atoms to form a mixture of edge and corner-sharing CoO5 square pyramids. The Co(1)-O(1) bond length is 2.10 Å. The Co(1)-O(6) bond length is 2.05 Å. The Co(1)-O(7) bond length is 2.09 Å. There is one shorter (2.03 Å) and one longer (2.10 Å) Co(1)-O(9) bond length. In the second Co site, Co(2) is bonded to one O(2), one O(3), one O(5), one O(8), and one O(9) atom to form corner-sharing CoO5 square pyramids. The Co(2)-O(2) bond length is 2.07 Å. The Co(2)-O(3) bond length is 2.07 Å. The Co(2)-O(5) bond length is 2.10 Å. The Co(2)-O(8) bond length is 2.14 Å. The Co(2)-O(9) bond length is 2.02 Å. There are sixteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.25 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 1.40 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(1) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(9) atom. The C(4)-C(5) bond length is 1.40 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) and one H(2) atom. The C(5)-H(2) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a single-bond geometry to one C(7) and one H(3) atom. The C(6)-C(7) bond length is 1.39 Å. The C(6)-H(3) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(8) atom. The C(7)-C(8) bond length is 1.52 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.26 Å. The C(8)-O(4) bond length is 1.25 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(14), and one C(4) atom. The C(9)-C(10) bond length is 1.40 Å. The C(9)-C(14) bond length is 1.40 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(11) is bonded in a distorted single-bond geometry to 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(13), and one C(16) atom. The C(12)-C(13) bond length is 1.40 Å. The C(12)-C(16) bond length is 1.50 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(6) atom. The C(14)-H(6) 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(7), and one O(8) atom. The C(15)-O(7) bond length is 1.26 Å. The C(15)-O(8) bond length is 1.26 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(12), one O(5), and one O(6) atom. The C(16)-O(5) bond length is 1.25 Å. The C(16)-O(6) bond length is 1.25 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(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(14) atom. There are nine 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(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 distorted bent 120 degrees geometry to one Co(2) and one C(8) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(8) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Co(2) and one C(16) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Co(1) and one C(16) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(15) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one C(15) atom. In the ninth O site, O(9) is bonded in a trigonal non-coplanar geometry to one Co(2) and two equivalent Co(1) atoms. Linkers: 4 [O]C(=O)c1ccc(-c2ccc(C([O])=O)c(C([O])=O)c2)cc1C([O])=O. Metal clusters: 2 O=[C]O[Co]123O[C]O[Co](O[C]O1)(O[C]O[Co]14(O[C]=O)O[C]O[Co](O[C]O1)(O[C]O2)O4)O3. RCSR code: scu. The MOF has largest included sphere 4.46 A, density 1.52 g/cm3, surface area 3305.95 m2/g, accessible volume 0.27 cm3/g

VEGCAN_clean

Hf3C20H4(SO2)6 crystallizes in the cubic Fm-3m space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 8-coordinate geometry to two equivalent O(3), two equivalent O(4), and four equivalent O(1) atoms. Both Hf(1)-O(3) bond lengths are 2.15 Å. Both Hf(1)-O(4) bond lengths are 2.14 Å. All Hf(1)-O(1) bond lengths are 2.19 Å. In the second Hf site, Hf(2) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Both Hf(2)-O(2) bond lengths are 2.26 Å. Both Hf(2)-O(3) bond lengths are 2.13 Å. Both Hf(2)-O(4) bond lengths are 2.13 Å. There are five inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(4), and one S(1) atom. The C(1)-C(2) bond length is 1.34 Å. The C(1)-C(4) bond length is 1.48 Å. The C(1)-S(1) bond length is 1.74 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 1.42 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(5), and one S(2) atom. The C(3)-C(5) bond length is 1.35 Å. The C(3)-S(2) bond length is 1.74 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(4)-O(1) bond length is 1.25 Å. The C(4)-O(2) bond length is 1.26 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(3), one C(5), and one S(1) atom. The C(5)-C(5) bond length is 1.43 Å. The C(5)-S(1) bond length is 1.71 Å. H(1) is bonded in a single-bond geometry to one C(2) atom. There are two inequivalent S sites. In the first S site, S(2) is bonded in an L-shaped geometry to two equivalent C(3) atoms. In the second S site, S(1) is bonded in an L-shaped geometry to one C(1) and one C(5) atom. There are four inequivalent O sites. In the first O site, O(4) is bonded in a trigonal non-coplanar geometry to one Hf(1) and two equivalent Hf(2) atoms. In the second O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Hf(1) and one C(4) atom. In the third O site, O(2) is bonded in a 2-coordinate geometry to one Hf(2) and one C(4) atom. In the fourth O site, O(3) is bonded in a trigonal non-coplanar geometry to one Hf(1) and two equivalent Hf(2) atoms. Linkers: 24 [O]C(=O)c1cc2sc3cc(C([O])=O)sc3c2s1. Metal clusters: 1 O=[C]O[Hf]1234O[C]O[Hf]O[C]O[Hf]5(O[C]=O)(O1)(O2)O[Hf]12(O[C]=O)(O[C]O[Hf]O[C]O[Hf](O[C]=O)(O1)(O2)(O3)O4)O5 ,1 O=[C]O[Hf]1234O[C]O[Hf]5O[C]O[Hf]67(O[C]O[Hf]O[C]O[Hf]8(O[C]O5)(O6)(O7)O[Hf](O[C]=O)(O[C]=O)(O8)(O1)O2)(O3)O4 ,1 O=[C]O[Hf]123(O[C]=O)O[Hf]456(O[C]O[Hf]O[C]O[Hf]7(O[C]O[Hf]O[C]O4)(O5)(O6)O[Hf](O[C]=O)(O[C]=O)(O7)(O1)O2)O3 ,1 O=[C]O[Hf]1234O[C]O[Hf]O[C]O[Hf]56(O[C]O[Hf]O[C]O[Hf]7(O[C]=O)(O1)(O2)O[Hf](O[C]=O)(O[C]=O)(O5)(O6)O7)(O3)O4 ,1 O=[C]O[Hf]1234O[C]O[Hf]O[C]O[Hf]56(O[C]O[Hf]O[C]O[Hf]7(O[C]=O)(O5)(O6)O[Hf](O[C]=O)(O[C]=O)(O1)(O2)O7)(O3)O4 ,1 O=[C]O[Hf]123(O[C]=O)O[Hf]456(O[C]O[Hf]O[C]O[Hf]7(O[C]O[Hf]O[C]O4)(O1)(O2)O[Hf](O[C]=O)(O[C]=O)(O5)(O6)O7)O3. RCSR code: reo. The MOF has largest included sphere 26.23 A, density 0.75 g/cm3, surface area 2241.77 m2/g, accessible volume 1.09 cm3/g

JIXWUJ01_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(10), one O(2), one O(3), one O(5), one O(7), and one O(9) atom to form edge-sharing MnO6 octahedra. The Mn(1)-O(10) bond length is 2.12 Å. The Mn(1)-O(2) bond length is 2.23 Å. The Mn(1)-O(3) bond length is 2.18 Å. The Mn(1)-O(5) bond length is 2.16 Å. The Mn(1)-O(7) bond length is 2.12 Å. The Mn(1)-O(9) bond length is 2.23 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(9) atom to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 67-69°. The Mn(2)-O(1) bond length is 2.14 Å. The Mn(2)-O(2) bond length is 2.20 Å. The Mn(2)-O(3) bond length is 2.20 Å. The Mn(2)-O(4) bond length is 2.16 Å. The Mn(2)-O(5) bond length is 2.20 Å. The Mn(2)-O(9) bond length is 2.18 Å. In the third Mn site, Mn(3) is bonded to two equivalent O(12), two equivalent O(4), and two equivalent O(8) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 69°. Both Mn(3)-O(12) bond lengths are 2.15 Å. Both Mn(3)-O(4) bond lengths are 2.21 Å. Both Mn(3)-O(8) bond lengths are 2.16 Å. In the fourth Mn site, Mn(4) is bonded to two equivalent O(1), two equivalent O(11), and two equivalent O(6) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 67°. Both Mn(4)-O(1) bond lengths are 2.21 Å. Both Mn(4)-O(11) bond lengths are 2.15 Å. Both Mn(4)-O(6) bond lengths are 2.16 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one H(5), one O(8), and one O(9) atom. The C(1)-H(5) bond length is 0.98 Å. The C(1)-O(8) bond length is 1.23 Å. The C(1)-O(9) bond length is 1.27 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one H(1), one O(10), and one O(2) atom. The C(2)-H(1) bond length is 1.01 Å. The C(2)-O(10) bond length is 1.24 Å. The C(2)-O(2) bond length is 1.27 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one H(2), one O(11), and one O(3) atom. The C(3)-H(2) bond length is 1.00 Å. The C(3)-O(11) bond length is 1.23 Å. The C(3)-O(3) bond length is 1.27 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one H(4), one O(4), and one O(7) atom. The C(4)-H(4) bond length is 0.99 Å. The C(4)-O(4) bond length is 1.27 Å. The C(4)-O(7) bond length is 1.24 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one H(6), one O(5), and one O(6) atom. The C(5)-H(6) bond length is 0.96 Å. The C(5)-O(5) bond length is 1.26 Å. The C(5)-O(6) bond length is 1.23 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one H(3), one O(1), and one O(12) atom. The C(6)-H(3) bond length is 1.05 Å. The C(6)-O(1) bond length is 1.28 Å. The C(6)-O(12) bond length is 1.22 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(1) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(5) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(2), one Mn(4), and one C(6) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one C(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one C(3) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(2), one Mn(3), and one C(4) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one C(5) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Mn(4) and one C(5) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one C(4) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Mn(3) and one C(1) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one C(1) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(2) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Mn(4) and one C(3) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Mn(3) and one C(6) atom. Linkers: 24 [O]C=O. Metal clusters: 12 [Mn]. The MOF has largest included sphere 4.91 A, density 1.64 g/cm3, surface area 2852.19 m2/g, accessible volume 0.31 cm3/g

FUTZEB_clean

ZnH3(C3O2)3 crystallizes in the monoclinic P2_1/c space group. Zn(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(5) atom. The Zn(1)-O(1) bond length is 1.94 Å. The Zn(1)-O(2) bond length is 1.97 Å. The Zn(1)-O(3) bond length is 1.98 Å. The Zn(1)-O(4) bond length is 2.08 Å. The Zn(1)-O(5) bond length is 2.34 Å. There are nine 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 1.37 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 1.50 Å. The C(2)-C(6) bond length is 1.38 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(2), and one O(3) atom. The C(3)-O(2) bond length is 1.25 Å. The C(3)-O(3) bond length is 1.25 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(6), one C(7), and one C(9) atom. The C(4)-C(6) bond length is 1.39 Å. The C(4)-C(7) bond length is 1.37 Å. The C(4)-C(9) bond length is 1.52 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(1), and one O(6) atom. The C(5)-C(8) bond length is 1.51 Å. The C(5)-O(1) bond length is 1.26 Å. The C(5)-O(6) bond length is 1.23 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(2) atom. The C(6)-H(2) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(4), one C(8), and one H(3) atom. The C(7)-C(8) bond length is 1.41 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(5), and one C(7) atom. In the ninth C site, C(9) is bonded in a bent 120 degrees geometry to one C(4), one O(4), and one O(5) atom. The C(9)-O(4) bond length is 1.22 Å. The C(9)-O(5) bond length is 1.22 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(6) 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 a bent 120 degrees geometry to one Zn(1) and one C(5) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Zn(1) and 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(3) atom. In the fourth O site, O(4) is bonded in an L-shaped geometry to one Zn(1) and one C(9) atom. In the fifth O site, O(5) is bonded in an L-shaped geometry to one Zn(1) and one C(9) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one C(5) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 2 O=[C]O[Zn]1(O[C]=O)O[C]O[Zn](O[C]=O)(O[C]=O)O[C]O1. RCSR code: rtl. The MOF has largest included sphere 5.25 A, density 1.08 g/cm3, surface area 3899.65 m2/g, accessible volume 0.47 cm3/g

NIVNOW_clean

W2Cu3H6(C11N10)2(CH)2 crystallizes in the monoclinic C2/m space group. The structure consists of eight 02329_fluka molecules inside a W2Cu3H6(C11N10)2 framework. In the W2Cu3H6(C11N10)2 framework, there are two inequivalent W sites. In the first W site, W(1) is bonded in a 8-coordinate geometry to one C(11), one C(12), two equivalent C(1), two equivalent C(2), and two equivalent C(3) atoms. The W(1)-C(11) bond length is 2.18 Å. The W(1)-C(12) bond length is 2.16 Å. Both W(1)-C(1) bond lengths are 2.15 Å. Both W(1)-C(2) bond lengths are 2.15 Å. Both W(1)-C(3) bond lengths are 2.16 Å. In the second W site, W(2) is bonded in a 8-coordinate geometry to one C(13), one C(14), two equivalent C(4), two equivalent C(5), and two equivalent C(6) atoms. The W(2)-C(13) bond length is 2.15 Å. The W(2)-C(14) bond length is 2.18 Å. Both W(2)-C(4) bond lengths are 2.15 Å. Both W(2)-C(5) bond lengths are 2.16 Å. Both W(2)-C(6) bond lengths are 2.17 Å. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in an octahedral geometry to two equivalent N(1), two equivalent N(5), and two equivalent N(7) atoms. Both Cu(1)-N(1) bond lengths are 1.99 Å. Both Cu(1)-N(5) bond lengths are 2.37 Å. Both Cu(1)-N(7) bond lengths are 2.05 Å. In the second Cu site, Cu(2) is bonded in an octahedral geometry to two equivalent N(3), two equivalent N(6), and two equivalent N(8) atoms. Both Cu(2)-N(3) bond lengths are 2.35 Å. Both Cu(2)-N(6) bond lengths are 2.01 Å. Both Cu(2)-N(8) bond lengths are 2.04 Å. In the third Cu site, Cu(3) is bonded in a rectangular see-saw-like geometry to two equivalent N(2) and two equivalent N(4) atoms. Both Cu(3)-N(2) bond lengths are 1.97 Å. Both Cu(3)-N(4) bond lengths are 1.98 Å. There are thirteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted linear geometry to one W(1) and one N(1) atom. The C(1)-N(1) bond length is 1.14 Å. In the second C site, C(2) is bonded in a linear geometry to one W(1) and one N(2) atom. The C(2)-N(2) bond length is 1.14 Å. In the third C site, C(3) is bonded in a linear geometry to one W(1) and one N(3) atom. The C(3)-N(3) bond length is 1.14 Å. In the fourth C site, C(4) is bonded in a distorted linear geometry to one W(2) and one N(4) atom. The C(4)-N(4) bond length is 1.13 Å. In the fifth C site, C(5) is bonded in a distorted linear geometry to one W(2) and one N(5) atom. The C(5)-N(5) bond length is 1.14 Å. In the sixth C site, C(6) is bonded in a distorted linear geometry to one W(2) and one N(6) atom. The C(6)-N(6) bond length is 1.14 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(1) atom. The C(7)-N(7) bond length is 1.33 Å. The C(7)-H(1) bond length is 0.93 Å. In the eighth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(3) atom. The C(9)-N(8) bond length is 1.33 Å. The C(9)-H(3) bond length is 0.93 Å. In the ninth C site, C(10) is bonded in a trigonal planar geometry to one N(7), one N(8), and one H(4) atom. The C(10)-N(7) bond length is 1.32 Å. The C(10)-N(8) bond length is 1.33 Å. The C(10)-H(4) bond length is 0.93 Å. In the tenth C site, C(11) is bonded in a distorted linear geometry to one W(1) and one N(9) atom. The C(11)-N(9) bond length is 1.11 Å. In the eleventh C site, C(12) is bonded in a distorted linear geometry to one W(1) and one N(10,11) atom. The C(12)-N(10,11) bond length is 1.15 Å. In the twelfth C site, C(13) is bonded in a distorted linear geometry to one W(2) and one N(10,11) atom. The C(13)-N(10,11) bond length is 1.14 Å. In the thirteenth C site, C(14) is bonded in a distorted linear geometry to one W(2) and one N(12) atom. The C(14)-N(12) bond length is 1.13 Å. There are eleven inequivalent N sites. In the first N site, N(1) is bonded in a bent 150 degrees geometry to one Cu(1) and one C(1) atom. In the second N site, N(2) is bonded in a linear geometry to one Cu(3) and one C(2) atom. In the third N site, N(3) is bonded in a bent 150 degrees geometry to one Cu(2) and one C(3) atom. In the fourth N site, N(4) is bonded in a linear geometry to one Cu(3) and one C(4) atom. In the fifth N site, N(5) is bonded in a linear geometry to one Cu(1) and one C(5) atom. In the sixth N site, N(6) is bonded in a linear geometry to one Cu(2) and one C(6) atom. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one Cu(1), one C(10), and one C(7) atom. In the eighth N site, N(8) is bonded in a trigonal planar geometry to one Cu(2), one C(10), and one C(9) atom. In the ninth N site, N(9) is bonded in a single-bond geometry to one C(11) atom. In the tenth N site, N(10,11) is bonded in a single-bond geometry to one C(12) atom. In the eleventh N site, N(12) is bonded in a single-bond geometry to one C(14) atom. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(7) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(9) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(10) atom. Linkers: 4 c1cncnc1. Metal clusters: 4 [Cu]. The MOF has largest included sphere 4.99 A, density 1.76 g/cm3, surface area 2843.43 m2/g, accessible volume 0.24 cm3/g

NIJZOV_clean

Er2Cu3(C4O5)6 crystallizes in the hexagonal P6/mcc space group. Er(1) is bonded in a 9-coordinate geometry to three equivalent O(3) and six equivalent O(1) atoms. All Er(1)-O(3) bond lengths are 2.42 Å. All Er(1)-O(1) bond lengths are 2.36 Å. Cu(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. All Cu(1)-O(2) bond lengths are 1.94 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one O(3) atom. The C(1)-O(3) bond length is 1.43 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(2)-O(1) bond length is 1.26 Å. The C(2)-O(2) bond length is 1.24 Å. There are three inequivalent O sites. In the first O site, O(3) is bonded in a distorted trigonal planar geometry to one Er(1) and two equivalent C(1) atoms. In the second O site, O(1) is bonded in a bent 120 degrees geometry to one Er(1) and one C(2) atom. In the third O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(2) atom. Linkers: 12 [O]C(=O)[C]O[C]C([O])=O. Metal clusters: 4 [Er] ,6 [Cu]. The MOF has largest included sphere 8.63 A, density 1.54 g/cm3, surface area 2962.73 m2/g, accessible volume 0.34 cm3/g

OZUMIH_clean

CuC4HO3 crystallizes in the trigonal R-3 space group. Cu(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted edge-sharing CuO5 trigonal bipyramids. The Cu(1)-O(1) bond length is 1.98 Å. There is one shorter (1.92 Å) and one longer (2.42 Å) Cu(1)-O(2) bond length. There is one shorter (1.91 Å) and one longer (2.02 Å) Cu(1)-O(3) bond length. There are four inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(3), one O(1), and one O(2) atom. The C(1)-C(3) bond length is 1.49 Å. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(2) bond length is 1.21 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(3), one C(4), and one H(1) atom. The C(2)-C(3) bond length is 1.37 Å. The C(2)-C(4) bond length is 1.40 Å. The C(2)-H(1) bond length is 1.03 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(1), one C(2), and one C(4) atom. The C(3)-C(4) bond length is 1.46 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(2), one C(3), and one O(3) atom. The C(4)-O(3) bond length is 1.37 Å. H(1) is bonded in a single-bond geometry to one C(2) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cu(1) and one C(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Cu(1) and one C(1) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to two equivalent Cu(1) and one C(4) atom. Linkers: 9 [O]C(=O)c1cc([O])c(C([O])=O)cc1[O]. Metal clusters: 18 [Cu]. The MOF has largest included sphere 11.30 A, density 1.32 g/cm3, surface area 2374.27 m2/g, accessible volume 0.53 cm3/g

XAHQAA_clean

CuH10(C4O)4C12H6O is Indium-derived structured and crystallizes in the tetragonal I4_122 space group. The structure is zero-dimensional and consists of eight 1-(2-hydroxy-4,6-dimethylnaphthalen-1-yl)-4,6-dimethylnaphthalen-2-ol molecules and eight CuH10(C4O)4 clusters. In each CuH10(C4O)4 cluster, Cu(1) is bonded in a 5-coordinate geometry to one Cu(1), one O(1), one O(2), one O(3), and one O(4) atom. The Cu(1)-Cu(1) bond length is 2.42 Å. The Cu(1)-O(1) bond length is 1.96 Å. The Cu(1)-O(2) bond length is 1.94 Å. The Cu(1)-O(3) bond length is 1.91 Å. The Cu(1)-O(4) bond length is 1.82 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(26), and one C(6) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-C(26) bond length is 1.48 Å. The C(1)-C(6) 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(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 1.57 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(3) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-H(3) bond length is 0.93 Å. In the sixth C site, C(7) is bonded in a 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 1.23 Å. In the seventh C site, C(8) is bonded in a trigonal planar geometry to one C(13), one C(28), and one C(9) atom. The C(8)-C(13) bond length is 1.39 Å. The C(8)-C(28) bond length is 1.50 Å. The C(8)-C(9) bond length is 1.39 Å. In the eighth C site, C(9) is bonded in a distorted single-bond geometry to one C(8) and one H(5) atom. The C(9)-H(5) bond length is 0.93 Å. In the ninth C site, C(10) is bonded in a distorted single-bond geometry to one C(11) and one H(6) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-H(6) bond length is 0.93 Å. In the tenth C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(14) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-C(14) bond length is 1.46 Å. In the eleventh C site, C(12) is bonded in a distorted single-bond geometry to one C(11), one C(13), and one H(7) atom. The C(12)-C(13) bond length is 1.39 Å. The C(12)-H(7) bond length is 0.93 Å. In the twelfth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(12), one C(8), and one H(8) atom. The C(13)-H(8) bond length is 0.93 Å. In the thirteenth C site, C(14) is bonded in a bent 120 degrees geometry to one C(11), one O(3), and one O(4) atom. The C(14)-O(3) bond length is 1.29 Å. The C(14)-O(4) bond length is 1.26 Å. In the fourteenth C site, C(26) is bonded in a distorted single-bond geometry to one C(1) and one H(14) atom. The C(26)-H(14) bond length is 0.93 Å. In the fifteenth C site, C(28) is bonded in a distorted single-bond geometry to one C(8) and one H(16) atom. The C(28)-H(16) bond length is 0.93 Å. In the sixteenth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(1), one C(5), and one H(4) atom. The C(6)-H(4) bond length is 0.93 Å. There are ten 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(4) 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(5) atom. In the fourth H site, H(14) is bonded in a single-bond geometry to one C(26) atom. In the fifth H site, H(16) is bonded in a single-bond geometry to one C(28) atom. In the sixth H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the seventh H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the eighth H site, H(6) is bonded in a single-bond geometry to one C(10) atom. In the ninth H site, H(7) is bonded in a single-bond geometry to one C(12) atom. In the tenth H site, H(8) is bonded in a single-bond geometry to one C(13) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a single-bond 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(1) and one C(7) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(14) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(14) atom. Linkers: 5 [O]C(=O)c1ccc(/C=C/c2ccc3c(-c4c([O])cc(/C=C/c5ccc(C([O])=O)cc5)c5cc(/C=C/c6ccc(C([O])=O)cc6)ccc45)c([O])cc(/C=C/c4ccc(C([O])=O)cc4)c3c2)cc1. Metal clusters: 4 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: wbl. The MOF has largest included sphere 23.04 A, density 0.17 g/cm3, surface area 4784.05 m2/g, accessible volume 5.34 cm3/g

SOMFIK_clean

InC12H4(SO4)2 crystallizes in the tetragonal P4_122 space group. In(1) is bonded in a distorted hexagonal bipyramidal geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Both In(1)-O(1) bond lengths are 2.40 Å. Both In(1)-O(2) bond lengths are 2.20 Å. Both In(1)-O(3) bond lengths are 2.25 Å. Both In(1)-O(4) bond lengths are 2.31 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(5), and one S(1) atom. The C(1)-C(2) bond length is 1.37 Å. The C(1)-C(5) bond length is 1.51 Å. The C(1)-S(1) bond length is 1.68 Å. In the second C site, C(2) is bonded in a 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 1.38 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(6), and one S(1) atom. The C(4)-C(6) bond length is 1.46 Å. The C(4)-S(1) bond length is 1.72 Å. In the fifth C site, C(5) is bonded in a bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(5)-O(1) bond length is 1.24 Å. The C(5)-O(2) bond length is 1.26 Å. In the sixth C site, C(6) is bonded in a bent 120 degrees geometry to one C(4), 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 1.27 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. S(1) is bonded in an L-shaped geometry to one C(1) and one C(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted L-shaped geometry to one In(1) and one C(5) atom. In the second O site, O(2) is bonded in an L-shaped geometry to one In(1) and one C(5) atom. In the third O site, O(3) is bonded in an L-shaped geometry to one In(1) and one C(6) atom. In the fourth O site, O(4) is bonded in an L-shaped geometry to one In(1) and one C(6) atom. Linkers: 8 [O]C(=O)c1ccc(C([O])=O)s1. Metal clusters: 4 O=[C]O[In](O[C]=O)O[C]=O.[O][C]=O. RCSR code: dia. The MOF has largest included sphere 6.73 A, density 1.03 g/cm3, surface area 3523.51 m2/g, accessible volume 0.66 cm3/g

HOCDIO_clean

CoC2PH2O7 crystallizes in the monoclinic P2_1/c space group. Co(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form CoO6 octahedra that share corners with two equivalent P(1)HO3 tetrahedra. The Co(1)-O(2) bond length is 2.08 Å. The Co(1)-O(3) bond length is 2.04 Å. The Co(1)-O(4) bond length is 2.12 Å. The Co(1)-O(5) bond length is 2.11 Å. The Co(1)-O(6) bond length is 2.11 Å. The Co(1)-O(7) bond length is 2.09 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(4) and one O(5) atom. The C(1)-O(4) bond length is 1.25 Å. The C(1)-O(5) 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(6) and one O(7) atom. The C(2)-O(6) bond length is 1.26 Å. The C(2)-O(7) bond length is 1.25 Å. 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 corners with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-50°. The P(1)-H(1) bond length is 1.29 Å. The P(1)-O(1) bond length is 1.56 Å. The P(1)-O(2) bond length is 1.51 Å. The P(1)-O(3) bond length is 1.49 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one P(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) atom. The H(2)-O(1) bond length is 0.82 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one P(1) and one H(2) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Co(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Co(1) and one C(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Co(1) and one C(1) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one Co(1) and one C(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Co(1) and one C(2) atom. Linkers: 4 [O]C(=O)C([O])=O. Metal clusters: 4 [Co]. The MOF has largest included sphere 4.39 A, density 1.55 g/cm3, surface area 3263.65 m2/g, accessible volume 0.34 cm3/g

KAHYOJ_clean

Tb2C13H5(NO4)2CH crystallizes in the monoclinic C2/c space group. The structure consists of eight 02329_fluka molecules inside a Tb2C13H5(NO4)2 framework. In the Tb2C13H5(NO4)2 framework, there are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a distorted pentagonal planar geometry to one N(2), one O(3), one O(5), one O(6), and one O(8) atom. The Tb(1)-N(2) bond length is 2.45 Å. The Tb(1)-O(3) bond length is 2.42 Å. The Tb(1)-O(5) bond length is 2.37 Å. The Tb(1)-O(6) bond length is 2.35 Å. The Tb(1)-O(8) bond length is 2.39 Å. In the second Tb site, Tb(2) is bonded in a 5-coordinate geometry to one N(1), one O(1), one O(2), one O(4), and one O(7) atom. The Tb(2)-N(1) bond length is 2.49 Å. The Tb(2)-O(1) bond length is 2.43 Å. The Tb(2)-O(2) bond length is 2.47 Å. The Tb(2)-O(4) bond length is 2.40 Å. The Tb(2)-O(7) bond length is 2.44 Å. There are thirteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(12), one C(3), and one N(1) atom. The C(1)-C(12) bond length is 1.48 Å. The C(1)-C(3) bond length is 1.37 Å. The C(1)-N(1) bond length is 1.36 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(4) and one H(1) atom. The C(2)-C(4) 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 distorted single-bond geometry to one C(1) and one H(2) atom. The C(3)-H(2) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(2), one C(6), and one N(2) atom. The C(4)-C(6) bond length is 1.50 Å. The C(4)-N(2) bond length is 1.32 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(7) and one H(3) atom. The C(5)-C(7) bond length is 1.38 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(4), one O(3), and one O(4) atom. The C(6)-O(3) bond length is 1.25 Å. The C(6)-O(4) bond length is 1.25 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(14), one C(5), and one N(1) atom. The C(7)-C(14) bond length is 1.54 Å. The C(7)-N(1) bond length is 1.34 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(9) and one N(2) atom. The C(8)-C(9) bond length is 1.38 Å. The C(8)-N(2) bond length is 1.37 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(13), one C(8), and one H(4) atom. The C(9)-C(13) bond length is 1.39 Å. The C(9)-H(4) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one O(6) and one O(7) atom. The C(10)-O(6) bond length is 1.25 Å. The C(10)-O(7) bond length is 1.23 Å. In the eleventh C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(5) atom. The C(12)-O(1) bond length is 1.24 Å. The C(12)-O(5) bond length is 1.23 Å. In the twelfth C site, C(13) is bonded in a distorted single-bond geometry to one C(9) and one H(6) atom. The C(13)-H(6) bond length is 0.93 Å. In the thirteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(2), and one O(8) atom. The C(14)-O(2) bond length is 1.22 Å. The C(14)-O(8) bond length is 1.27 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Tb(2), one C(1), and one C(7) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Tb(1), one C(4), and one C(8) atom. 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) 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(9) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(13) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Tb(2) and one C(12) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Tb(2) and one C(14) atom. In the third O site, O(7) is bonded in a bent 150 degrees geometry to one Tb(2) and one C(10) atom. In the fourth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Tb(1) and one C(14) atom. In the fifth O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Tb(1) and one C(6) atom. In the sixth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Tb(2) and one C(6) atom. In the seventh O site, O(5) is bonded in a bent 150 degrees geometry to one Tb(1) and one C(12) atom. In the eighth O site, O(6) is bonded in a bent 120 degrees geometry to one Tb(1) and one C(10) atom. Linkers: 16 [O]C(=O)c1cccc(C([O])=O)n1. Metal clusters: 16 [Tb]. The MOF has largest included sphere 8.87 A, density 1.12 g/cm3, surface area 2827.32 m2/g, accessible volume 0.65 cm3/g

CAKXET_clean

SmC7H2(NO3)2 crystallizes in the monoclinic P2_1/c space group. Sm(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(4), and one O(5) atom. The Sm(1)-N(1) bond length is 2.62 Å. The Sm(1)-N(2) bond length is 2.66 Å. The Sm(1)-O(1) bond length is 2.41 Å. The Sm(1)-O(2) bond length is 2.42 Å. The Sm(1)-O(3) bond length is 2.45 Å. The Sm(1)-O(4) bond length is 2.46 Å. The Sm(1)-O(5) bond length is 2.44 Å. There are seven inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(3), one C(5), and one N(1) atom. The C(1)-C(3) bond length is 1.39 Å. The C(1)-C(5) bond length is 1.52 Å. The C(1)-N(1) bond length is 1.34 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(2), and one O(4) atom. The C(2)-C(4) bond length is 1.51 Å. The C(2)-O(2) bond length is 1.25 Å. The C(2)-O(4) bond length is 1.25 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(1), 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 0.96 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(2), one C(3), and one N(2) atom. The C(4)-N(2) bond length is 1.35 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(6) atom. The C(5)-O(1) bond length is 1.26 Å. The C(5)-O(6) bond length is 1.24 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(2) atom. The C(6)-N(1) bond length is 1.33 Å. The C(6)-N(2) bond length is 1.33 Å. The C(6)-H(2) bond length is 0.99 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(5) atom. The C(7)-O(3) bond length is 1.26 Å. The C(7)-O(5) 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 Sm(1), one C(1), and one C(6) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Sm(1), one C(4), 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 Sm(1) and one C(5) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Sm(1) and one C(2) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Sm(1) and one C(7) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Sm(1) and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Sm(1) and one C(7) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one C(5) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)ncn1 ,1 [O]C(=O)C([O])=O. Metal clusters: 4 [Sm]. The MOF has largest included sphere 4.15 A, density 1.94 g/cm3, surface area 2615.28 m2/g, accessible volume 0.26 cm3/g

LOQLEJ_manual

In3C16H11O11(C2HO)4 crystallizes in the monoclinic Pm space group. The structure consists of four methanediol;propane molecules inside a In3C16H11O11 framework. In the In3C16H11O11 framework, there are four inequivalent In sites. In the first In site, In(1) is bonded in a square co-planar geometry to two equivalent O(13,14) and two equivalent O(2,5) atoms. Both In(1)-O(13,14) bond lengths are 2.10 Å. Both In(1)-O(2,5) bond lengths are 1.94 Å. In the second In site, In(2) is bonded in a distorted square co-planar geometry to one O(11), one O(15), one O(16), and one O(8) atom. The In(2)-O(11) bond length is 1.94 Å. The In(2)-O(15) bond length is 2.10 Å. The In(2)-O(16) bond length is 2.10 Å. The In(2)-O(8) bond length is 1.94 Å. In the third In site, In(2) is bonded in a distorted square co-planar geometry to one O(11), one O(15), one O(16), and one O(8) atom. The In(2)-O(11) bond length is 1.94 Å. The In(2)-O(15) bond length is 2.10 Å. The In(2)-O(16) bond length is 2.10 Å. The In(2)-O(8) bond length is 1.94 Å. In the fourth In site, In(3) is bonded to one O(12), one O(17), one O(18), one O(3), one O(6), and one O(9) atom to form distorted corner-sharing InO6 octahedra. The corner-sharing octahedral tilt angles are 45°. The In(3)-O(12) bond length is 2.45 Å. The In(3)-O(17) bond length is 1.96 Å. The In(3)-O(18) bond length is 1.96 Å. The In(3)-O(3) bond length is 2.45 Å. The In(3)-O(6) bond length is 2.45 Å. The In(3)-O(9) bond length is 2.45 Å. There are fifteen inequivalent C sites. In the first C site, C(2,5,8) is bonded in a distorted trigonal planar geometry to one C(16,22); one C(3); and one H(2,5,8) atom. The C(2,5,8)-C(16,22) bond length is 1.37 Å. The C(2,5,8)-C(3) bond length is 1.34 Å. The C(2,5,8)-H(2,5,8) bond length is 1.15 Å. In the second C site, C(3) is bonded in a distorted trigonal planar geometry to one C(17,35); one C(2,5,8); and one H(3,6,9,12) atom. The C(3)-C(17,35) bond length is 1.37 Å. The C(3)-H(3,6,9,12) bond length is 1.14 Å. In the third C site, C(6,9) is bonded in a distorted trigonal planar geometry to one C(2,5,8); one C(23,29); and one H(3,6,9,12) atom. The C(6,9)-C(2,5,8) bond length is 1.34 Å. The C(6,9)-C(23,29) bond length is 1.37 Å. The C(6,9)-H(3,6,9,12) bond length is 1.14 Å. In the fourth C site, C(11) is bonded in a distorted trigonal planar geometry to one C(12), one C(34), and one H(11) atom. The C(11)-C(12) bond length is 1.34 Å. The C(11)-C(34) bond length is 1.37 Å. The C(11)-H(11) bond length is 1.15 Å. In the fifth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(11); one C(17,35); and one H(3,6,9,12) atom. The C(12)-C(17,35) bond length is 1.37 Å. The C(12)-H(3,6,9,12) bond length is 1.14 Å. In the sixth C site, C(15,21) is bonded in a bent 120 degrees geometry to one C(16,22) and two equivalent O(2,5) atoms. The C(15,21)-C(16,22) bond length is 1.45 Å. Both C(15,21)-O(2,5) bond lengths are 1.24 Å. In the seventh C site, C(16,22) is bonded in a trigonal planar geometry to one C(15,21) and two equivalent C(2,5,8) atoms. In the eighth C site, C(17,35) is bonded in a trigonal planar geometry to one C(18,36) and two equivalent C(3) atoms. The C(17,35)-C(18,36) bond length is 1.55 Å. In the ninth C site, C(18,36) is bonded in a bent 120 degrees geometry to one C(17,35) and two equivalent O(3) atoms. Both C(18,36)-O(3) bond lengths are 1.26 Å. In the tenth C site, C(23,29) is bonded in a trigonal planar geometry to one C(24,30) and two equivalent C(6,9) atoms. The C(23,29)-C(24,30) bond length is 1.55 Å. In the eleventh C site, C(24,30) is bonded in a bent 120 degrees geometry to one C(23,29) and two equivalent O(6) atoms. Both C(24,30)-O(6) bond lengths are 1.26 Å. In the twelfth C site, C(27) is bonded in a bent 120 degrees geometry to one C(28) and two equivalent O(8) atoms. The C(27)-C(28) bond length is 1.45 Å. Both C(27)-O(8) bond lengths are 1.24 Å. In the thirteenth C site, C(28) is bonded in a trigonal planar geometry to one C(27) and two equivalent C(2,5,8) atoms. Both C(28)-C(2,5,8) bond lengths are 1.37 Å. In the fourteenth C site, C(33) is bonded in a bent 120 degrees geometry to one C(34) and two equivalent O(11) atoms. The C(33)-C(34) bond length is 1.45 Å. Both C(33)-O(11) bond lengths are 1.24 Å. In the fifteenth C site, C(34) is bonded in a trigonal planar geometry to one C(33) and two equivalent C(11) atoms. There are eight inequivalent H sites. In the first H site, H(2,5,8) is bonded in a single-bond geometry to one C(2,5,8) atom. In the second H site, H(3,6,9,12) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(11) is bonded in a single-bond geometry to one C(11) atom. In the fourth H site, H(13) is bonded in a single-bond geometry to one O(15) atom. The H(13)-O(15) bond length is 1.40 Å. In the fifth H site, H(14,15) is bonded in a single-bond geometry to one O(13,14) atom. The H(14,15)-O(13,14) bond length is 1.40 Å. In the sixth H site, H(16) is bonded in a single-bond geometry to one O(16) atom. The H(16)-O(16) bond length is 1.00 Å. In the seventh H site, H(17) is bonded in a single-bond geometry to one O(18) atom. The H(17)-O(18) bond length is 1.23 Å. In the eighth H site, H(18) is bonded in a single-bond geometry to one O(17) atom. The H(18)-O(17) bond length is 1.23 Å. There are twelve inequivalent O sites. In the first O site, O(2,5) is bonded in a bent 150 degrees geometry to one In(1) and one C(15,21) atom. In the second O site, O(3) is bonded in a distorted bent 120 degrees geometry to one In(3) and one C(18,36) atom. In the third O site, O(6) is bonded in a 2-coordinate geometry to one In(3) and one C(24,30) atom. In the fourth O site, O(8) is bonded in a bent 150 degrees geometry to one In(2) and one C(27) atom. In the fifth O site, O(9) is bonded in a 2-coordinate geometry to one In(3) and one C(24,30) atom. The O(9)-C(24,30) bond length is 1.26 Å. In the sixth O site, O(11) is bonded in a bent 150 degrees geometry to one In(2) and one C(33) atom. In the seventh O site, O(12) is bonded in a distorted bent 120 degrees geometry to one In(3) and one C(18,36) atom. The O(12)-C(18,36) bond length is 1.26 Å. In the eighth O site, O(13,14) is bonded in a trigonal non-coplanar geometry to two equivalent In(1) and one H(14,15) atom. In the ninth O site, O(15) is bonded in a trigonal non-coplanar geometry to two In(2,2) and one H(13) atom. In the tenth O site, O(16) is bonded in a distorted T-shaped geometry to two In(2,2) and one H(16) atom. In the eleventh O site, O(17) is bonded in a distorted T-shaped geometry to two equivalent In(3) and one H(18) atom. In the twelfth O site, O(18) is bonded in a distorted T-shaped geometry to two equivalent In(3) and one H(17) atom. Linkers: 6 [O]C(=O)c1ccc(C([O])=O)cc1. Metal clusters: 6 [In]. The MOF has largest included sphere 14.70 A, density 0.99 g/cm3, surface area 3183.14 m2/g, accessible volume 0.68 cm3/g

NEVVEQ_clean

CoC6NH3SO2 crystallizes in the orthorhombic C222_1 space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent S(1), and two equivalent O(1) atoms. Both Co(1)-N(1) bond lengths are 2.10 Å. Both Co(1)-S(1) bond lengths are 2.58 Å. Both Co(1)-O(1) bond lengths are 2.05 Å. In the second Co site, Co(2) is bonded in a tetrahedral geometry to two equivalent S(1) and two equivalent O(2) atoms. Both Co(2)-S(1) bond lengths are 2.29 Å. Both Co(2)-O(2) bond lengths are 1.95 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(2), one N(1), and one S(1) atom. The C(1)-C(2) bond length is 1.40 Å. The C(1)-N(1) bond length is 1.35 Å. The C(1)-S(1) bond length is 1.77 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 0.99 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 1.40 Å. The C(3)-H(2) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(6) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-C(6) bond length is 1.50 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 1.34 Å. The C(5)-H(3) bond length is 0.94 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(1), and one O(2) atom. The C(6)-O(1) bond length is 1.24 Å. The C(6)-O(2) bond length is 1.27 Å. N(1) is bonded in a distorted trigonal planar geometry to one Co(1), one C(1), and one C(5) atom. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(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. S(1) is bonded in a 3-coordinate geometry to one Co(1), one Co(2), and one C(1) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Co(1) and one C(6) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Co(2) and one C(6) atom. Linkers: 4 [O]C(=O)[C]1C=CC(=S)N=C1. Metal clusters: 4 [Co]. The MOF has largest included sphere 4.81 A, density 1.57 g/cm3, surface area 3240.55 m2/g, accessible volume 0.27 cm3/g

VOSTUU_clean

CoH16(C5N)4(C3H2)2C21NH14C9H6N is Indium-derived structured and crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of four 2,3-dimethyl-1,3-butadiene molecules; four schembl1705614 molecules; four C21NH14 clusters; and four CoH16(C5N)4 clusters. In each C21NH14 cluster, there are eleven inequivalent C sites. In the first C site, C(27) is bonded in a distorted trigonal planar geometry to two equivalent C(12) and one N(3) atom. Both C(27)-C(12) bond lengths are 1.39 Å. The C(27)-N(3) bond length is 1.48 Å. In the second 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 1.39 Å. The C(2)-H(2) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one 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 1.51 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 0.93 Å. In the fifth C site, C(6) is bonded in a trigonal planar geometry to one C(11), one C(3), 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 sixth 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 0.93 Å. In the seventh C site, C(8) is bonded in a distorted single-bond geometry to one C(9) and one H(6) atom. The C(8)-C(9) bond length is 1.40 Å. The C(8)-H(6) bond length is 0.93 Å. In the eighth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(10), one C(8), and one N(3) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-N(3) bond length is 1.44 Å. In the ninth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(11), one C(9), and one H(7) atom. The C(10)-C(11) bond length is 1.38 Å. The C(10)-H(7) bond length is 0.93 Å. In the tenth C site, C(11) is bonded in a distorted trigonal planar geometry to one C(10), one C(6), and one H(8) atom. The C(11)-H(8) bond length is 0.93 Å. In the eleventh C site, C(12) is bonded in a distorted single-bond geometry to one C(27) and one H(9) atom. The C(12)-H(9) bond length is 0.93 Å. N(3) is bonded in a trigonal planar geometry to one C(27) and two equivalent C(9) atoms. There are seven inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(3) 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(8) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(10) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(11) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(12) atom. In each CoH16(C5N)4 cluster, Co(1) is bonded in a rectangular see-saw-like geometry to two equivalent N(1) and two equivalent N(2) atoms. Both Co(1)-N(1) bond lengths are 2.19 Å. Both Co(1)-N(2) bond lengths are 2.19 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 N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.39 Å. The C(1)-H(1) bond length is 0.93 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 1.39 Å. The C(5)-H(4) bond length is 0.93 Å. In the third C site, C(18) is bonded in a distorted single-bond geometry to one C(19) and one H(14) atom. The C(18)-C(19) bond length is 1.39 Å. The C(18)-H(14) bond length is 0.93 Å. In the fourth C site, C(19) is bonded in a trigonal planar geometry to one C(18), one C(20), and one C(24) atom. The C(19)-C(20) bond length is 1.39 Å. The C(19)-C(24) bond length is 1.49 Å. In the fifth C site, C(20) is bonded in a single-bond geometry to one C(19) and one H(15) atom. The C(20)-H(15) bond length is 0.93 Å. In the sixth C site, C(22) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(17) atom. The C(22)-N(2) bond length is 1.39 Å. The C(22)-H(17) bond length is 0.93 Å. In the seventh C site, C(23) is bonded in a distorted single-bond geometry to one C(24) and one H(18) atom. The C(23)-C(24) bond length is 1.36 Å. The C(23)-H(18) bond length is 0.93 Å. In the eighth C site, C(24) is bonded in a trigonal planar geometry to one C(19), one C(23), and one C(25) atom. The C(24)-C(25) bond length is 1.36 Å. In the ninth C site, C(25) is bonded in a single-bond geometry to one C(24), one C(26), and one H(19) atom. The C(25)-C(26) bond length is 1.39 Å. The C(25)-H(19) bond length is 0.93 Å. In the tenth C site, C(26) is bonded in a distorted trigonal planar geometry to one C(25), one N(2), and one H(20) atom. The C(26)-N(2) bond length is 1.39 Å. The C(26)-H(20) 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(1), and one C(5) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Co(1), one C(22), 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(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(14) is bonded in a single-bond geometry to one C(18) atom. In the fourth H site, H(15) is bonded in a single-bond geometry to one C(20) atom. In the fifth H site, H(17) is bonded in a single-bond geometry to one C(22) atom. In the sixth H site, H(18) is bonded in a single-bond geometry to one C(23) atom. In the seventh H site, H(19) is bonded in a single-bond geometry to one C(25) atom. In the eighth H site, H(20) is bonded in a single-bond geometry to one C(26) atom. Linkers: 4 c1cc(-c2ccc(N(c3ccc(-c4ccncc4)cc3)c3ccc(-c4ccc(N(c5ccc(-c6ccncc6)cc5)c5ccc(-c6ccncc6)cc5)cc4)cc3)cc2)ccn1. Metal clusters: 4 [Co]. The MOF has largest included sphere 8.31 A, density 0.82 g/cm3, surface area 5241.87 m2/g, accessible volume 0.67 cm3/g

VONBIK_clean

ZnC15N3H10O4CH2(CH)6C2O is Indium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of forty-eight 02329_fluka molecules, eight 02329_fluka molecules, eight dimethyl ether molecules, and eight ZnC15N3H10O4 clusters. In each ZnC15N3H10O4 cluster, Zn(1) is bonded in a 6-coordinate geometry to one N(4), one N(5), one O(10), one O(7), one O(8), and one O(9) atom. The Zn(1)-N(4) bond length is 2.11 Å. The Zn(1)-N(5) bond length is 2.04 Å. The Zn(1)-O(10) bond length is 2.35 Å. The Zn(1)-O(7) bond length is 2.38 Å. The Zn(1)-O(8) bond length is 2.06 Å. The Zn(1)-O(9) bond length is 2.06 Å. There are fifteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted water-like geometry to one C(21), one N(2), and one N(5) atom. The C(1)-C(21) bond length is 1.47 Å. The C(1)-N(2) bond length is 1.35 Å. The C(1)-N(5) bond length is 1.33 Å. In the second C site, C(6) is bonded in a 3-coordinate geometry to one C(43), one N(2), and one H(5) atom. The C(6)-C(43) bond length is 1.37 Å. The C(6)-N(2) bond length is 1.37 Å. The C(6)-H(5) bond length is 0.93 Å. In the third C site, C(7) is bonded in a 3-coordinate geometry to one N(2) and two equivalent H(6,7) atoms. The C(7)-N(2) bond length is 1.48 Å. Both C(7)-H(6,7) bond lengths are 0.97 Å. In the fourth C site, C(11) is bonded in a trigonal planar geometry to one C(26), one C(34), and one C(48) atom. The C(11)-C(26) bond length is 1.38 Å. The C(11)-C(34) bond length is 1.39 Å. The C(11)-C(48) bond length is 1.50 Å. In the fifth C site, C(13) is bonded in a bent 120 degrees geometry to one C(23), one O(7), and one O(8) atom. The C(13)-C(23) bond length is 1.49 Å. The C(13)-O(7) bond length is 1.24 Å. The C(13)-O(8) bond length is 1.27 Å. In the sixth C site, C(21) is bonded in a distorted trigonal planar geometry to one C(1), one C(31), and one N(4) atom. The C(21)-C(31) bond length is 1.37 Å. The C(21)-N(4) bond length is 1.35 Å. In the seventh C site, C(23) is bonded in a trigonal planar geometry to one C(13), one C(44), and one C(47) atom. The C(23)-C(44) bond length is 1.37 Å. The C(23)-C(47) bond length is 1.39 Å. In the eighth C site, C(26) is bonded in a distorted single-bond geometry to one C(11) and one H(16) atom. The C(26)-H(16) bond length is 0.93 Å. In the ninth C site, C(31) is bonded in a single-bond geometry to one C(21) and one H(21) atom. The C(31)-H(21) bond length is 0.93 Å. In the tenth C site, C(34) is bonded in a distorted single-bond geometry to one C(11) and one H(23) atom. The C(34)-H(23) bond length is 0.93 Å. In the eleventh C site, C(43) is bonded in a distorted bent 120 degrees geometry to one C(6), one N(5), and one H(32) atom. The C(43)-N(5) bond length is 1.37 Å. The C(43)-H(32) bond length is 0.93 Å. In the twelfth C site, C(44) is bonded in a distorted single-bond geometry to one C(23) and one H(33) atom. The C(44)-H(33) bond length is 0.93 Å. In the thirteenth C site, C(45) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(34) atom. The C(45)-N(4) bond length is 1.32 Å. The C(45)-H(34) bond length is 0.93 Å. In the fourteenth C site, C(47) is bonded in a distorted single-bond geometry to one C(23) and one H(36) atom. The C(47)-H(36) bond length is 0.93 Å. In the fifteenth C site, C(48) is bonded in a bent 120 degrees geometry to one C(11), one O(10), and one O(9) atom. The C(48)-O(10) bond length is 1.24 Å. The C(48)-O(9) bond length is 1.25 Å. There are three inequivalent N sites. In the first N site, N(2) is bonded in a trigonal planar geometry to one C(1), one C(6), and one C(7) atom. In the second N site, N(4) is bonded in a trigonal planar geometry to one Zn(1), one C(21), and one C(45) atom. In the third N site, N(5) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(1), and one C(43) atom. There are nine inequivalent H sites. In the first H site, H(5) is bonded in a single-bond geometry to one C(6) atom. In the second H site, H(6,7) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(16) is bonded in a single-bond geometry to one C(26) atom. In the fourth H site, H(21) is bonded in a single-bond geometry to one C(31) atom. In the fifth H site, H(23) is bonded in a single-bond geometry to one C(34) atom. In the sixth H site, H(32) is bonded in a single-bond geometry to one C(43) atom. In the seventh H site, H(33) is bonded in a single-bond geometry to one C(44) atom. In the eighth H site, H(34) is bonded in a single-bond geometry to one C(45) atom. In the ninth H site, H(36) is bonded in a single-bond geometry to one C(47) atom. There are four inequivalent O sites. In the first O site, O(7) is bonded in a distorted single-bond geometry to one Zn(1) and one C(13) atom. In the second O site, O(8) is bonded in a water-like geometry to one Zn(1) and one C(13) atom. In the third O site, O(9) is bonded in a distorted water-like geometry to one Zn(1) and one C(48) atom. In the fourth O site, O(10) is bonded in a distorted single-bond geometry to one Zn(1) and one C(48) atom. Linkers: 4 c1ccc(-c2nccn2CCCCn2ccnc2-c2ccccn2)nc1 ,8 [O]C(=O)c1ccc(Oc2ccc(C([O])=O)cc2)cc1. Metal clusters: 4 O=[C]O[Zn]O[C]=O ,4 O=[C]O[Zn]1O[C]O1. The MOF has largest included sphere 4.80 A, density 1.27 g/cm3, surface area 4939.29 m2/g, accessible volume 0.34 cm3/g

UXOWOU_clean

CuH8(C2N)4 is alpha Po structured and crystallizes in the tetragonal P4/nbm space group. The structure is zero-dimensional and consists of two CuH8(C2N)4 clusters. Cu(1) is bonded in a square co-planar geometry to four equivalent N(1) atoms. All Cu(1)-N(1) bond lengths are 2.04 Å. C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.34 Å. The C(1)-H(1) bond length is 0.93 Å. N(1) is bonded in a trigonal planar geometry to one Cu(1) and two equivalent C(1) atoms. H(1) is bonded in a single-bond geometry to one C(1) atom. Linkers: 4 c1cnccn1. Metal clusters: 2 [Cu]. The MOF has largest included sphere 4.22 A, density 1.18 g/cm3, surface area 4474.39 m2/g, accessible volume 0.45 cm3/g

OYEROB_clean

Cr3Cd2C34N6H22O13(CH)2 crystallizes in the tetragonal P-42_1c space group. The structure consists of eight 02329_fluka molecules inside a Cr3Cd2C34N6H22O13 framework. In the Cr3Cd2C34N6H22O13 framework, there are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(7) atom to form corner-sharing CrO5 square pyramids. The Cr(1)-O(1) bond length is 1.97 Å. The Cr(1)-O(2) bond length is 1.99 Å. The Cr(1)-O(3) bond length is 1.96 Å. The Cr(1)-O(4) bond length is 1.97 Å. The Cr(1)-O(7) bond length is 1.90 Å. In the second Cr site, Cr(2) is bonded to one O(7), two equivalent O(5), and two equivalent O(6) atoms to form corner-sharing CrO5 square pyramids. The Cr(2)-O(7) bond length is 1.90 Å. Both Cr(2)-O(5) bond lengths are 1.97 Å. Both Cr(2)-O(6) bond lengths are 1.98 Å. 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 2.32 Å. The Cd(1)-N(2) bond length is 2.30 Å. The Cd(1)-N(3) bond length is 2.36 Å. There are seventeen inequivalent C sites. In the first C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(10), one N(2), and one H(7) atom. The C(13)-C(10) bond length is 1.39 Å. The C(13)-N(2) bond length is 1.33 Å. The C(13)-H(7) bond length is 0.95 Å. In the second C site, C(14) is bonded in a distorted single-bond geometry to one C(10) and one H(8) atom. The C(14)-C(10) bond length is 1.41 Å. The C(14)-H(8) bond length is 0.95 Å. In the third C site, C(15) is bonded in a distorted trigonal planar geometry to one C(12), one C(17), and one H(9) atom. The C(15)-C(12) bond length is 1.40 Å. The C(15)-C(17) bond length is 1.39 Å. The C(15)-H(9) bond length is 0.95 Å. In the fourth C site, C(16) is bonded in a distorted single-bond geometry to one C(18) and one H(10) atom. The C(16)-C(18) bond length is 1.35 Å. The C(16)-H(10) bond length is 0.95 Å. In the fifth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(15), one N(3), and one H(11) atom. The C(17)-N(3) bond length is 1.32 Å. The C(17)-H(11) bond length is 0.95 Å. In the sixth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(16), one N(2), and one H(12) atom. The C(18)-N(2) bond length is 1.36 Å. The C(18)-H(12) bond length is 0.95 Å. In the seventh 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 1.32 Å. The C(1)-H(1) bond length is 0.95 Å. In the eighth 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 1.36 Å. The C(2)-H(2) bond length is 0.95 Å. In the ninth 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 1.48 Å. The C(3)-C(6) bond length is 1.37 Å. In the tenth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(1), and one O(2) atom. The C(5)-O(1) bond length is 1.28 Å. The C(5)-O(2) bond length is 1.23 Å. In the eleventh C site, C(6) is bonded in a distorted single-bond geometry to one C(3) and one H(4) atom. The C(6)-H(4) bond length is 0.95 Å. In the twelfth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(3), and one O(6) atom. The C(7)-C(9) bond length is 1.50 Å. The C(7)-O(3) bond length is 1.26 Å. The C(7)-O(6) bond length is 1.26 Å. In the thirteenth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(4), and one O(5) atom. The C(8)-C(10) bond length is 1.48 Å. The C(8)-O(4) bond length is 1.26 Å. The C(8)-O(5) bond length is 1.26 Å. In the fourteenth C site, C(9) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(7) atom. The C(9)-C(11) bond length is 1.38 Å. The C(9)-C(12) bond length is 1.38 Å. In the fifteenth C site, C(10) is bonded in a trigonal planar geometry to one C(13), one C(14), and one C(8) atom. In the sixteenth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(9), one N(3), and one H(5) atom. The C(11)-N(3) bond length is 1.36 Å. The C(11)-H(5) bond length is 0.95 Å. In the seventeenth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(15), one C(9), and one H(6) atom. The C(12)-H(6) bond length is 0.95 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cd(1), one C(1), and one C(2) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cd(1), one C(13), and one C(18) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cd(1), one C(11), and one C(17) atom. There are eleven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(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(11) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(12) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(13) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(14) 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(10) is bonded in a single-bond geometry to one C(16) atom. In the tenth H site, H(11) is bonded in a single-bond geometry to one C(17) atom. In the eleventh H site, H(12) is bonded in a single-bond geometry to one C(18) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cr(1) and one C(5) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cr(1) and one C(5) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cr(1) and one C(7) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Cr(1) and one C(8) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Cr(2) and one C(8) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Cr(2) and one C(7) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Cr(2) and two equivalent Cr(1) atoms. Linkers: 6 [O]C(=O)C1=CC=CN([Cd](N2[CH]C(C([O])=O)=CC=C2)N2[CH]C(C([O])=O)=CC=C2)[CH]1 ,2 [O]C(=O)C1=CC=CN([Cd](N2[CH]C(C([O])=O)=CC=C2)N2[CH]C=CC(C([O])=O)=C2)[CH]1. Metal clusters: 4 [C]1O[Cr]23O[C]O[Cr]45(O1)O[C]O[Cr](O[C]O2)(O[C]O3)(O[C]O4)O5. RCSR code: rtl. The MOF has largest included sphere 9.45 A, density 0.79 g/cm3, surface area 3717.18 m2/g, accessible volume 0.76 cm3/g

XAQTIS_clean

CoPO4 crystallizes in the tetragonal P-42_1c space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form CoO4 tetrahedra that share a cornercorner with one P(2)O4 tetrahedra and corners with three equivalent P(1)O4 tetrahedra. The Co(1)-O(1) bond length is 1.86 Å. The Co(1)-O(3) bond length is 1.88 Å. The Co(1)-O(4) bond length is 1.89 Å. The Co(1)-O(5) bond length is 1.90 Å. In the second Co site, Co(2) is bonded to four equivalent O(2) atoms to form CoO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra. All Co(2)-O(2) bond lengths are 1.98 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form PO4 tetrahedra that share a cornercorner with one Co(2)O4 tetrahedra and corners with three equivalent Co(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 1.52 Å. The P(1)-O(5) bond length is 1.52 Å. In the second P site, P(2) is bonded to four equivalent O(4) atoms to form PO4 tetrahedra that share corners with four equivalent Co(1)O4 tetrahedra. All P(2)-O(4) bond lengths are 1.54 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Co(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Co(2) and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Co(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one P(1) atom. Linkers: 10 [O]P([O])([O])=O. Metal clusters: 10 [Co]. The MOF has largest included sphere 4.74 A, density 1.94 g/cm3, surface area 2265.48 m2/g, accessible volume 0.25 cm3/g

XINHOT_clean

La2C39N2H24O13 crystallizes in the monoclinic C2/c space group. La(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), and two equivalent O(1) atoms. The La(1)-O(2) bond length is 2.57 Å. The La(1)-O(3) bond length is 2.49 Å. The La(1)-O(4) bond length is 2.41 Å. The La(1)-O(5) bond length is 2.49 Å. The La(1)-O(6) bond length is 2.51 Å. The La(1)-O(7) bond length is 2.77 Å. There is one shorter (2.51 Å) and one longer (2.74 Å) La(1)-O(1) bond length. There are twenty inequivalent C sites. In the first C site, C(20) is bonded in a trigonal planar geometry to two equivalent N(1) and one O(7) atom. Both C(20)-N(1) bond lengths are 1.41 Å. The C(20)-O(7) bond length is 1.41 Å. In the second C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.49 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 third C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(15), and one C(6) atom. The C(2)-C(15) bond length is 1.41 Å. The C(2)-C(6) bond length is 1.34 Å. In the fourth C site, C(3) is bonded in a trigonal planar geometry to one C(16), one C(3), and one C(6) atom. The C(3)-C(16) bond length is 1.40 Å. The C(3)-C(3) bond length is 1.41 Å. The C(3)-C(6) bond length is 1.41 Å. In the fifth C site, C(4) is bonded in a trigonal planar geometry to one C(17), one C(5), and one C(7) atom. The C(4)-C(17) bond length is 1.40 Å. The C(4)-C(5) bond length is 1.51 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(4), one O(3), and one O(4) atom. The C(5)-O(3) bond length is 1.23 Å. The C(5)-O(4) bond length is 1.24 Å. In the seventh C site, C(6) is bonded in a distorted single-bond geometry to one C(2), one C(3), and one H(1) atom. The C(6)-H(1) bond length is 0.93 Å. In the eighth C site, C(7) is bonded in a distorted single-bond geometry to one C(14), one C(4), and one H(2) atom. The C(7)-C(14) bond length is 1.42 Å. The C(7)-H(2) bond length is 0.93 Å. In the ninth C site, C(8) is bonded in a distorted single-bond geometry to one C(14) and one H(3) atom. The C(8)-C(14) bond length is 1.42 Å. The C(8)-H(3) bond length is 0.93 Å. In the tenth C site, C(9) is bonded in a single-bond geometry to one C(13) and one H(4) atom. The C(9)-C(13) bond length is 1.42 Å. The C(9)-H(4) bond length is 0.93 Å. In the eleventh C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(5), and one O(6) atom. The C(10)-C(11) bond length is 1.50 Å. The C(10)-O(5) bond length is 1.24 Å. The C(10)-O(6) bond length is 1.26 Å. In the twelfth 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 1.35 Å. The C(11)-C(18) bond length is 1.40 Å. In the thirteenth C site, C(12) is bonded in a single-bond geometry to one C(11), one C(13), and one H(5) atom. The C(12)-C(13) bond length is 1.43 Å. The C(12)-H(5) bond length is 0.93 Å. In the fourteenth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(13), and one C(9) atom. The C(13)-C(13) bond length is 1.43 Å. In the fifteenth C site, C(14) is bonded in a trigonal planar geometry to one C(14), one C(7), and one C(8) atom. The C(14)-C(14) bond length is 1.40 Å. In the sixteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(2) and one H(6) atom. The C(15)-H(6) bond length is 0.93 Å. In the seventeenth C site, C(16) is bonded in a distorted single-bond geometry to one C(3) and one H(7) atom. The C(16)-H(7) bond length is 0.93 Å. In the eighteenth C site, C(17) is bonded in a distorted single-bond geometry to one C(4) and one H(8) atom. The C(17)-H(8) bond length is 0.93 Å. In the nineteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(11) and one H(9) atom. The C(18)-H(9) bond length is 0.93 Å. In the twentieth C site, C(19) is bonded in a distorted trigonal non-coplanar geometry to one N(1), one H(10), and one H(11) atom. The C(19)-N(1) bond length is 1.44 Å. The C(19)-H(10) bond length is 0.97 Å. The C(19)-H(11) bond length is 0.97 Å. N(1) is bonded in a trigonal planar geometry to one C(19), one C(20), and one H(12) atom. The N(1)-H(12) bond length is 0.86 Å. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(6) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(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(12) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(15) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(16) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(17) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(18) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(19) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(19) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one N(1) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent La(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one La(1) and one C(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one La(1) and one C(5) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one La(1) and one C(5) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one La(1) and one C(10) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one La(1) and one C(10) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to two equivalent La(1) and one C(20) atom. Linkers: 6 [O]C(=O)c1ccc2cc(C([O])=O)ccc2c1. Metal clusters: 4 [La]. The MOF has largest included sphere 5.42 A, density 1.54 g/cm3, surface area 3525.53 m2/g, accessible volume 0.21 cm3/g

EXOFIH_clean

InH2(C5O4)2 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 2.18 Å. All In(1)-O(2) bond lengths are 2.36 Å. There are three inequivalent C sites. In the first C site, C(3) is bonded in a single-bond geometry to two equivalent C(2) and one H(1) atom. Both C(3)-C(2) bond lengths are 1.36 Å. The C(3)-H(1) bond length is 0.95 Å. In the second 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 1.45 Å. The C(1)-O(1) bond length is 1.29 Å. The C(1)-O(2) bond length is 1.26 Å. In the third C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(2), and one C(3) atom. The C(2)-C(2) bond length is 1.45 Å. 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 distorted water-like geometry to one In(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one In(1) and one C(1) atom. Linkers: 3 [O]C(=O)c1cc(C([O])=O)c(C([O])=O)cc1C([O])=O. Metal clusters: 3 O=[C]O[In](O[C]=O)O[C]=O.[O][C]=O. RCSR code: pth. The MOF has largest included sphere 4.43 A, density 1.35 g/cm3, surface area 3077.83 m2/g, accessible volume 0.34 cm3/g

AMUPOP_clean

Zn3C50H42(NO)12(CH2)4 crystallizes in the monoclinic C2/c space group. The structure consists of sixteen 02329_fluka molecules inside a Zn3C50H42(NO)12 framework. In the Zn3C50H42(NO)12 framework, there are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a tetrahedral geometry to one N(1), one N(5), one O(2), and one O(6) atom. The Zn(1)-N(1) bond length is 2.04 Å. The Zn(1)-N(5) bond length is 2.05 Å. The Zn(1)-O(2) bond length is 1.94 Å. The Zn(1)-O(6) bond length is 1.93 Å. In the second Zn site, Zn(2) is bonded in a distorted tetrahedral geometry to two equivalent N(2) and two equivalent O(3) atoms. Both Zn(2)-N(2) bond lengths are 2.02 Å. Both Zn(2)-O(3) bond lengths are 1.94 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(4), one C(5), and one C(8) atom. The C(1)-C(4) bond length is 1.41 Å. The C(1)-C(5) 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(3), one C(4), and one C(6) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-C(4) bond length is 1.50 Å. The C(2)-C(6) bond length is 1.38 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(7) atom. The C(3)-C(6) bond length is 1.39 Å. The C(3)-C(7) bond length is 1.51 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(1), one C(2), and one C(23) atom. The C(4)-C(23) bond length is 1.38 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(3), and one O(4) atom. The C(5)-O(3) bond length is 1.26 Å. The C(5)-O(4) bond length is 1.22 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(2), one C(3), and one H(1) atom. The C(6)-H(1) 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(3), one O(1), and one O(2) atom. The C(7)-O(1) bond length is 1.23 Å. The C(7)-O(2) 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(22), and one H(2) atom. The C(8)-C(22) bond length is 1.38 Å. The C(8)-H(2) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(21), one N(2), and one H(3) atom. The C(9)-C(21) bond length is 1.34 Å. The C(9)-N(2) bond length is 1.36 Å. The C(9)-H(3) bond length is 0.93 Å. In the tenth C site, C(11) is bonded in a 3-coordinate geometry to one N(3) and two equivalent H(6,7) atoms. The C(11)-N(3) bond length is 1.47 Å. Both C(11)-H(6,7) bond lengths are 0.97 Å. In the eleventh C site, C(12) is bonded in a trigonal planar geometry to one N(2), one N(4), and one H(8) atom. The C(12)-N(2) bond length is 1.32 Å. The C(12)-N(4) bond length is 1.33 Å. The C(12)-H(8) bond length is 0.93 Å. In the twelfth C site, C(13) is bonded in a trigonal planar geometry to one N(1), one N(3), and one H(9) atom. The C(13)-N(1) bond length is 1.32 Å. The C(13)-N(3) bond length is 1.34 Å. The C(13)-H(9) bond length is 0.93 Å. In the thirteenth C site, C(15) is bonded in a trigonal planar geometry to one N(5), one N(6), and one H(12) atom. The C(15)-N(5) bond length is 1.32 Å. The C(15)-N(6) bond length is 1.34 Å. The C(15)-H(12) bond length is 0.93 Å. In the fourteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(17), one N(3), and one H(13) 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(13) bond length is 0.93 Å. In the fifteenth C site, C(17) is bonded in a distorted trigonal planar geometry to one C(16), one N(1), and one H(14) atom. The C(17)-N(1) bond length is 1.39 Å. The C(17)-H(14) bond length is 0.93 Å. In the sixteenth C site, C(18) is bonded in a 3-coordinate geometry to one N(4) and two equivalent H(15,16) atoms. The C(18)-N(4) bond length is 1.46 Å. Both C(18)-H(15,16) bond lengths are 0.97 Å. In the seventeenth C site, C(19) is bonded in a 2-coordinate geometry to one N(6) and one H(17) atom. The C(19)-N(6) bond length is 1.37 Å. The C(19)-H(17) bond length is 0.93 Å. In the eighteenth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(18) atom. The C(20)-N(5) bond length is 1.38 Å. The C(20)-H(18) bond length is 0.93 Å. In the nineteenth C site, C(21) is bonded in a 3-coordinate geometry to one C(9), one N(4), and one H(19) atom. The C(21)-N(4) bond length is 1.37 Å. The C(21)-H(19) bond length is 0.93 Å. In the twentieth C site, C(22) is bonded in a trigonal planar geometry to one C(24), one C(25), and one C(8) atom. The C(22)-C(24) bond length is 1.39 Å. The C(22)-C(25) bond length is 1.51 Å. In the twenty-first C site, C(23) is bonded in a single-bond geometry to one C(4) and one H(20) atom. The C(23)-H(20) bond length is 0.93 Å. In the twenty-second C site, C(24) is bonded in a distorted single-bond geometry to one C(22) and one H(21) atom. The C(24)-H(21) bond length is 0.93 Å. In the twenty-third C site, C(25) is bonded in a distorted bent 120 degrees geometry to one C(22), one O(5), and one O(6) atom. The C(25)-O(5) bond length is 1.21 Å. The C(25)-O(6) bond length is 1.27 Å. In the twenty-fourth C site, C(26) is bonded in a water-like geometry to one C(27), one H(22), and one H(23) atom. The C(26)-C(27) bond length is 1.42 Å. The C(26)-H(22) bond length is 0.97 Å. The C(26)-H(23) bond length is 0.97 Å. In the twenty-fifth C site, C(27) is bonded in a 4-coordinate geometry to one C(26), one N(6), one H(24), and one H(25) atom. The C(27)-N(6) bond length is 1.49 Å. The C(27)-H(24) bond length is 0.97 Å. The C(27)-H(25) bond length is 0.97 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(1), one C(13), and one C(17) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Zn(2), one C(12), and one C(9) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(16) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one C(12), one C(18), and one C(21) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Zn(1), one C(15), and one C(20) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one C(15), one C(19), and one C(27) atom. There are nineteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(6) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(8) 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(6,7) is bonded in a single-bond geometry to one C(11) atom. In the fifth H site, H(8) is bonded in a single-bond geometry to one C(12) atom. In the sixth H site, H(9) is bonded in a single-bond geometry to one C(13) atom. In the seventh H site, H(12) is bonded in a single-bond geometry to one C(15) atom. In the eighth H site, H(13) is bonded in a single-bond geometry to one C(16) atom. In the ninth H site, H(14) is bonded in a single-bond geometry to one C(17) atom. In the tenth H site, H(15,16) is bonded in a single-bond geometry to one C(18) atom. In the eleventh H site, H(17) is bonded in a single-bond geometry to one C(19) atom. In the twelfth H site, H(18) is bonded in a single-bond geometry to one C(20) 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(20) is bonded in a single-bond geometry to one C(23) atom. In the fifteenth H site, H(21) is bonded in a single-bond geometry to one C(24) atom. In the sixteenth H site, H(22) is bonded in a single-bond geometry to one C(26) atom. In the seventeenth H site, H(23) is bonded in a single-bond geometry to one C(26) atom. In the eighteenth H site, H(24) is bonded in a single-bond geometry to one C(27) atom. In the nineteenth H site, H(25) is bonded in a single-bond geometry to one C(27) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one C(7) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(7) atom. In the third O site, O(4) is bonded in a single-bond geometry to one C(5) atom. In the fourth O site, O(5) is bonded in a single-bond geometry to one C(25) atom. In the fifth O site, O(6) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(25) atom. In the sixth O site, O(3) is bonded in a water-like geometry to one Zn(2) and one C(5) atom. Linkers: 1 O=[C]O[Zn].[CH2].[CH2].[CH2].[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].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH]=[N].[CH]=[N].[CH]CC[CH][N].[CH]C[N].[CH][CH2].[CH][C]=[CH].[CH][N].[CH][N].[CH][N]C=[CH].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#[C].[C]#[C].[C]/N=C/[C][N][CH].[C]/[C]=C\[C].[C]/[C]=C\[C]=C([C])[C].[C]1=[C]N=C[N]1.[C]=C[N].[C]=C[N]C=[N].[C]=C[N][CH].[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]=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]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=[CH].[C][CH2].[C][CH].[C][CH].[C][CH].[C][CH].[C][CH].[C][CH].[C][CH].[C][CH].[C][CH][C].[C][C].[C][C].[C][C].[C][C].[C][C].[C][C].[C][C].[C][C].[C][C].[C][C].[C][C].[C][C].[C][C].[C][C]/[C]=C\[C].[C][C][C].[C][C][C].[C][C][C].[C][C][C].[C][C][C].[C][C][C].[C][C][C].[C][C][C].[C][C][C]([C])[C].[C][C][N].[C][C][N].[C][N].[C][N].[C][N].[C][N].[C][N][CH2].[C][N][C].[C][N][C].[C][N][C][CH][N].[C][N][C][C][N][CH].[C][N][C][C][N][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].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[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][Zn].[O][Zn].[O][Zn].[O][Zn].[O][Zn].[O][Zn].[O][Zn].[O][Zn]O[C]=O.[O][Zn]O[C]=O.[O][Zn][O].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn] ,4 c1cn(CCCCn2ccnc2)cn1. Metal clusters: 4 O=[C]O[Zn]O[C]=O. The MOF has largest included sphere 4.74 A, density 1.30 g/cm3, surface area 4851.48 m2/g, accessible volume 0.31 cm3/g

PAXWOB_clean

Zn3P4(HO3)4 crystallizes in the orthorhombic Fdd2 space group. 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(5) atom to form ZnO4 tetrahedra that share corners with two equivalent P(1)HO3 tetrahedra and corners with two equivalent P(2)HO3 tetrahedra. The Zn(1)-O(2) bond length is 1.90 Å. The Zn(1)-O(3) bond length is 1.95 Å. The Zn(1)-O(4) bond length is 1.96 Å. The Zn(1)-O(5) bond length is 1.92 Å. In the second Zn site, Zn(2) is bonded to two equivalent O(1) and two equivalent O(6) atoms to form ZnO4 tetrahedra that share corners with two equivalent P(1)HO3 tetrahedra and corners with two equivalent P(2)HO3 tetrahedra. Both Zn(2)-O(1) bond lengths are 1.94 Å. Both Zn(2)-O(6) bond lengths are 1.93 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one H(1), one O(1), one O(2), and one O(3) atom to form 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 1.32 Å. The P(1)-O(1) bond length is 1.52 Å. The P(1)-O(2) bond length is 1.51 Å. The P(1)-O(3) bond length is 1.51 Å. In the second P site, P(2) is bonded to one H(2), one O(4), one O(5), and one O(6) atom to form PHO3 tetrahedra that share a cornercorner with one Zn(2)O4 tetrahedra and corners with two equivalent Zn(1)O4 tetrahedra. The P(2)-H(2) bond length is 1.31 Å. The P(2)-O(4) bond length is 1.52 Å. The P(2)-O(5) bond length is 1.51 Å. The P(2)-O(6) bond length is 1.52 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one P(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one P(2) atom. There are six inequivalent O sites. In the first O site, O(2) is bonded in a bent 150 degrees geometry to one Zn(1) and one P(1) atom. In the second O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one P(1) atom. In the third O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(1) and one P(2) atom. In the fourth O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(2) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Zn(2) and one P(2) atom. Linkers: 32 [O][PH]([O])=O. Metal clusters: 24 [Zn]. The MOF has largest included sphere 4.49 A, density 1.77 g/cm3, surface area 3087.42 m2/g, accessible volume 0.29 cm3/g

REGRAY_clean

Zn5C27H9O19 crystallizes in the monoclinic P2_1/c space group. There are five inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 4-coordinate geometry to one O(13), one O(14), one O(5), and one O(6) atom. The Zn(1)-O(13) bond length is 2.09 Å. The Zn(1)-O(14) bond length is 2.04 Å. The Zn(1)-O(5) bond length is 2.07 Å. The Zn(1)-O(6) bond length is 2.01 Å. In the second Zn site, Zn(2) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(17), one O(18), and one O(9) atom. The Zn(2)-O(10) bond length is 2.05 Å. The Zn(2)-O(17) bond length is 2.02 Å. The Zn(2)-O(18) bond length is 2.02 Å. The Zn(2)-O(9) bond length is 2.07 Å. In the third Zn site, Zn(3) is bonded in a tetrahedral geometry to one O(12), one O(16), one O(19), and one O(8) atom. The Zn(3)-O(12) bond length is 2.00 Å. The Zn(3)-O(16) bond length is 1.99 Å. The Zn(3)-O(19) bond length is 1.98 Å. The Zn(3)-O(8) bond length is 1.96 Å. In the fourth Zn site, Zn(4) is bonded in a trigonal non-coplanar geometry to one O(11), one O(19), and one O(4) atom. The Zn(4)-O(11) bond length is 1.96 Å. The Zn(4)-O(19) bond length is 1.94 Å. The Zn(4)-O(4) bond length is 1.99 Å. In the fifth Zn site, Zn(5) is bonded in a 5-coordinate geometry to one O(1), one O(15), one O(19), one O(2), and one O(3) atom. The Zn(5)-O(1) bond length is 2.06 Å. The Zn(5)-O(15) bond length is 2.02 Å. The Zn(5)-O(19) bond length is 2.10 Å. The Zn(5)-O(2) bond length is 2.51 Å. The Zn(5)-O(3) bond length is 2.05 Å. There are twenty-seven 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 1.42 Å. The C(1)-C(6) bond length is 1.43 Å. The C(1)-C(7) 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 1.43 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 1.41 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 1.46 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 1.40 Å. The C(5)-C(9) bond length is 1.50 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 0.95 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 1.27 Å. The C(7)-O(2) bond length is 1.22 Å. In the eighth C site, C(8) is bonded in a 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 1.29 Å. In the ninth C site, C(9) is bonded in a bent 120 degrees geometry to one C(5), one O(5), and one O(6) atom. The C(9)-O(5) bond length is 1.24 Å. The C(9)-O(6) bond length is 1.25 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(15), and one C(16) atom. The C(10)-C(11) bond length is 1.37 Å. The C(10)-C(15) bond length is 1.44 Å. The C(10)-C(16) bond length is 1.53 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 1.43 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 1.34 Å. The C(12)-C(17) bond length is 1.52 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 1.42 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 1.48 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(6) atom. The C(15)-H(6) bond length is 0.95 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(7), and one O(8) atom. The C(16)-O(7) bond length is 1.24 Å. The C(16)-O(8) bond length is 1.25 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 1.25 Å. The C(17)-O(9) bond length is 1.29 Å. In the eighteenth C site, C(18) is bonded in a bent 120 degrees geometry to one C(14), one O(11), and one O(12) atom. The C(18)-O(11) bond length is 1.26 Å. The C(18)-O(12) bond length is 1.27 Å. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one C(20), one C(24), and one C(25) atom. The C(19)-C(20) bond length is 1.47 Å. The C(19)-C(24) bond length is 1.37 Å. The C(19)-C(25) bond length is 1.48 Å. In the twentieth C site, C(20) is bonded in a distorted single-bond geometry to one C(19), one C(21), and one H(7) atom. The C(20)-C(21) bond length is 1.33 Å. The C(20)-H(7) bond length is 0.95 Å. In the twenty-first C site, C(21) is bonded in a trigonal planar geometry to one C(20), one C(22), and one C(26) atom. The C(21)-C(22) bond length is 1.47 Å. The C(21)-C(26) 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(21), one C(23), and one H(8) atom. The C(22)-C(23) bond length is 1.43 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(24), and one C(27) atom. The C(23)-C(24) bond length is 1.39 Å. The C(23)-C(27) bond length is 1.47 Å. In the twenty-fourth C site, C(24) is bonded in a distorted single-bond geometry to one C(19), one C(23), and one H(9) atom. The C(24)-H(9) bond length is 0.95 Å. In the twenty-fifth C site, C(25) is bonded in a bent 120 degrees geometry to one C(19), one O(13), and one O(14) atom. The C(25)-O(13) bond length is 1.30 Å. The C(25)-O(14) bond length is 1.31 Å. In the twenty-sixth C site, C(26) is bonded in a distorted bent 120 degrees geometry to one C(21), one O(15), and one O(16) atom. The C(26)-O(15) bond length is 1.22 Å. The C(26)-O(16) bond length is 1.27 Å. In the twenty-seventh C site, C(27) is bonded in a bent 120 degrees geometry to one C(23), one O(17), and one O(18) atom. The C(27)-O(17) bond length is 1.31 Å. The C(27)-O(18) bond length is 1.26 Å. There are nine inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(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. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(20) 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(24) atom. There are nineteen inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Zn(5) and one C(7) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Zn(5) and one C(7) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(5) and one C(8) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Zn(4) and one C(8) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Zn(1) and one C(9) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one C(9) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one C(16) atom. In the eighth O site, O(8) is bonded in a water-like geometry to one Zn(3) and one C(16) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one C(17) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Zn(2) and one C(17) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Zn(4) and one C(18) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(18) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one C(25) atom. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one Zn(1) and one C(25) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Zn(5) and one C(26) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(26) atom. In the seventeenth O site, O(17) is bonded in a distorted single-bond geometry to one Zn(2) and one C(27) atom. In the eighteenth O site, O(18) is bonded in a distorted single-bond geometry to one Zn(2) and one C(27) atom. In the nineteenth O site, O(19) is bonded in a trigonal non-coplanar geometry to one Zn(3), one Zn(4), and one Zn(5) atom. Linkers: 12 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 4 [C]1O[Zn]23O[C]O[Zn](O1)(O[C]O2)O[C]O3 ,2 O=[C]O[Zn]1O[C]O[Zn]2O[C]O[Zn@@](O[C]=O)(O[C]O1)O2 ,2 O=[C]O[Zn]1O[C]O[Zn]2O[C]O[Zn@](O[C]=O)(O[C]O1)O2. The MOF has largest included sphere 9.46 A, density 0.93 g/cm3, surface area 3428.60 m2/g, accessible volume 0.81 cm3/g

XALBES_clean

Mn3C23N8H13O9(CH)15CH2(CH3)2 crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of one hundred and twelve 02329_fluka molecules, sixteen 02329_fluka molecules, thirty-two 02329_fluka molecules, thirty-two isobutylene molecules, and eight Mn3C23N8H13O9 clusters. In each Mn3C23N8H13O9 cluster, there are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted octahedral geometry to one N(1), one N(3), one N(7), one O(1), one O(3), and one O(8) atom. The Mn(1)-N(1) bond length is 1.94 Å. The Mn(1)-N(3) bond length is 2.28 Å. The Mn(1)-N(7) bond length is 2.26 Å. The Mn(1)-O(1) bond length is 1.85 Å. The Mn(1)-O(3) bond length is 1.92 Å. The Mn(1)-O(8) bond length is 1.97 Å. In the second Mn site, Mn(2) is bonded in a distorted square pyramidal geometry to one N(2), one N(4), one O(2), one O(4), and one O(6) atom. The Mn(2)-N(2) bond length is 2.24 Å. The Mn(2)-N(4) bond length is 1.93 Å. The Mn(2)-O(2) bond length is 1.96 Å. The Mn(2)-O(4) bond length is 1.85 Å. The Mn(2)-O(6) bond length is 1.94 Å. In the third Mn site, Mn(3) is bonded in a distorted octahedral geometry to one N(5), one N(6), one N(8), one O(5), one O(7), and one O(9) atom. The Mn(3)-N(5) bond length is 2.25 Å. The Mn(3)-N(6) bond length is 1.96 Å. The Mn(3)-N(8) bond length is 2.28 Å. The Mn(3)-O(5) bond length is 1.97 Å. The Mn(3)-O(7) bond length is 1.85 Å. The Mn(3)-O(9) bond length is 1.92 Å. There are twenty-three inequivalent C sites. In the first C site, C(20) is bonded in a distorted single-bond geometry to one C(21) and one H(16) atom. The C(20)-C(21) bond length is 1.37 Å. The C(20)-H(16) bond length is 0.95 Å. In the second C site, C(21) is bonded in a trigonal planar geometry to one C(16), one C(20), and one C(22) atom. The C(21)-C(16) bond length is 1.40 Å. The C(21)-C(22) bond length is 1.45 Å. In the third C site, C(22) is bonded in a distorted trigonal planar geometry to one C(21), one N(4), and one O(5) atom. The C(22)-N(4) bond length is 1.33 Å. The C(22)-O(5) bond length is 1.28 Å. In the fourth C site, C(23) is bonded in a distorted trigonal planar geometry to one C(24), one N(5), and one O(6) atom. The C(23)-C(24) bond length is 1.50 Å. The C(23)-N(5) bond length is 1.30 Å. The C(23)-O(6) bond length is 1.29 Å. In the fifth C site, C(24) is bonded in a water-like geometry to one C(23) and two equivalent H(17,18) atoms. Both C(24)-H(17,18) bond lengths are 0.99 Å. In the sixth C site, C(32) is bonded in a distorted bent 120 degrees geometry to one C(31), one N(6), and one O(8) atom. The C(32)-C(31) bond length is 1.45 Å. The C(32)-N(6) bond length is 1.30 Å. The C(32)-O(8) bond length is 1.30 Å. In the seventh C site, C(33) is bonded in a distorted trigonal planar geometry to one C(34), one N(7), and one O(9) atom. The C(33)-C(34) bond length is 1.49 Å. The C(33)-N(7) bond length is 1.27 Å. The C(33)-O(9) bond length is 1.31 Å. In the eighth C site, C(34) is bonded in a water-like geometry to one C(33), one H(26), and one H(27) atom. The C(34)-H(26) bond length is 0.99 Å. The C(34)-H(27) bond length is 0.99 Å. In the ninth C site, C(26) is bonded in a distorted single-bond geometry to one C(27), one C(31), and one O(7) atom. The C(26)-C(27) bond length is 1.41 Å. The C(26)-C(31) bond length is 1.44 Å. The C(26)-O(7) bond length is 1.31 Å. In the tenth C site, C(36) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(31) atom. The C(36)-N(8) bond length is 1.25 Å. The C(36)-H(31) bond length is 0.95 Å. In the eleventh C site, C(28) is bonded in a distorted single-bond geometry to one C(27) and one H(23) atom. The C(28)-C(27) bond length is 1.37 Å. The C(28)-H(23) bond length is 0.95 Å. In the twelfth C site, C(30) is bonded in a distorted single-bond geometry to one C(31) and one H(25) atom. The C(30)-C(31) bond length is 1.37 Å. The C(30)-H(25) 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(30), and one C(32) atom. In the fourteenth C site, C(40) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(34) atom. The C(40)-N(8) bond length is 1.32 Å. The C(40)-H(34) bond length is 0.95 Å. In the fifteenth C site, C(27) is bonded in a distorted trigonal planar geometry to one C(26), one C(28), and one H(22) atom. The C(27)-H(22) bond length is 0.95 Å. In the sixteenth C site, C(1) is bonded in a distorted single-bond geometry to one C(6) and one O(1) atom. The C(1)-C(6) bond length is 1.42 Å. The C(1)-O(1) bond length is 1.33 Å. In the seventeenth 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 0.95 Å. In the eighteenth 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 1.44 Å. In the nineteenth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(6), one N(1), and one O(2) atom. The C(7)-N(1) bond length is 1.32 Å. The C(7)-O(2) bond length is 1.29 Å. In the twentieth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one N(2) and one O(3) atom. The C(8)-N(2) bond length is 1.30 Å. The C(8)-O(3) bond length is 1.31 Å. In the twenty-first C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(7) atom. The C(10)-N(3) bond length is 1.33 Å. The C(10)-H(7) bond length is 0.95 Å. In the twenty-second C site, C(14) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(10) atom. The C(14)-N(3) bond length is 1.33 Å. The C(14)-H(10) bond length is 0.95 Å. In the twenty-third C site, C(16) is bonded in a distorted single-bond geometry to one C(21) and one O(4) atom. The C(16)-O(4) bond length is 1.35 Å. There are eight inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one C(7), and one N(2) atom. The N(1)-N(2) bond length is 1.41 Å. In the second N site, N(2) is bonded in a 3-coordinate geometry to one Mn(2), one C(8), and one N(1) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Mn(1), one C(10), and one C(14) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Mn(2), one C(22), and one N(5) atom. The N(4)-N(5) bond length is 1.42 Å. In the fifth N site, N(5) is bonded in a 3-coordinate geometry to one Mn(3), one C(23), and one N(4) atom. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one Mn(3), one C(32), 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 3-coordinate geometry to one Mn(1), one C(33), and one N(6) atom. In the eighth N site, N(8) is bonded in a trigonal planar geometry to one Mn(3), one C(36), and one C(40) atom. There are twelve inequivalent H sites. In the first H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(7) is bonded in a single-bond geometry to one C(10) atom. In the third H site, H(10) is bonded in a single-bond geometry to one C(14) atom. In the fourth H site, H(16) is bonded in a single-bond geometry to one C(20) atom. In the fifth H site, H(17,18) is bonded in a single-bond geometry to one C(24) atom. In the sixth H site, H(22) is bonded in a single-bond geometry to one C(27) atom. In the seventh H site, H(23) is bonded in a single-bond geometry to one C(28) atom. In the eighth H site, H(25) is bonded in a single-bond geometry to one C(30) atom. In the ninth H site, H(26) is bonded in a single-bond geometry to one C(34) atom. In the tenth H site, H(27) is bonded in a single-bond geometry to one C(34) atom. In the eleventh H site, H(31) is bonded in a single-bond geometry to one C(36) atom. In the twelfth H site, H(34) is bonded in a single-bond geometry to one C(40) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Mn(1) 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(7) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(8) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Mn(2) and one C(16) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Mn(3) and one C(22) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Mn(2) and one C(23) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Mn(3) and one C(26) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(32) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Mn(3) and one C(33) atom. Linkers: 16 CCC(=O)[N][N]C(=O)c1ccccc1[O] ,8 c1cc(CCc2ccncc2)ccn1 ,8 [CH2]C(=O)[N][N]C(=O)c1ccccc1[O]. Metal clusters: 24 [Mn]. The MOF has largest included sphere 12.10 A, density 0.88 g/cm3, surface area 4578.59 m2/g, accessible volume 0.75 cm3/g

ICISAP_clean

Sc3C24H12O25 is alpha U structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two Sc3C24H12O25 clusters. Sc(1) is bonded to one O(3) and four equivalent O(1) atoms to form corner-sharing ScO5 square pyramids. The Sc(1)-O(3) bond length is 2.02 Å. All Sc(1)-O(1) bond lengths are 2.11 Å. There are three inequivalent C sites. In the first C site, C(2) is bonded in a bent 120 degrees geometry to one C(3) and two equivalent O(1) atoms. The C(2)-C(3) bond length is 1.48 Å. Both C(2)-O(1) bond lengths are 1.26 Å. In the second C site, C(3) is bonded in a trigonal planar geometry to one C(2) and two equivalent C(1) atoms. Both C(3)-C(1) bond lengths are 1.39 Å. In the third C site, C(1) is bonded in a distorted single-bond geometry to one C(3) and one O(2) atom. The C(1)-O(2) bond length is 1.34 Å. H(1) is bonded in a single-bond geometry to one O(2) atom. The H(1)-O(2) bond length is 0.84 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Sc(1) and one C(2) atom. In the second O site, O(2) is bonded in a water-like geometry to one C(1) and one H(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to three equivalent Sc(1) atoms. Linkers: 6 [O]C(=O)c1c(O)c(O)c(C([O])=O)c(O)c1O. Metal clusters: 2 [C]1O[Sc]23O[C]O[Sc]45(O1)O[C]O[Sc](O[C]O2)(O[C]O3)(O[C]O4)O5. RCSR code: acs. The MOF has largest included sphere 8.79 A, density 0.85 g/cm3, surface area 3535.32 m2/g, accessible volume 0.80 cm3/g

ETECOX_clean

In(CO2)3 crystallizes in the tetragonal I4_1/a space group. In(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The In(1)-O(1) bond length is 2.14 Å. The In(1)-O(2) bond length is 2.26 Å. The In(1)-O(3) bond length is 2.26 Å. The In(1)-O(4) bond length is 2.28 Å. The In(1)-O(5) bond length is 2.25 Å. The In(1)-O(6) bond length is 2.28 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 1.27 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(2)-O(3) bond length is 1.25 Å. The C(2)-O(4) 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 1.25 Å. The C(3)-O(6) bond length is 1.25 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one In(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one In(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one In(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one In(1) and one C(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one In(1) and one C(3) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one In(1) and one C(3) atom. Linkers: 23 [O]C(=O)C([O])=O. Metal clusters: 16 [In]. The MOF has largest included sphere 10.34 A, density 1.08 g/cm3, surface area 2659.42 m2/g, accessible volume 0.66 cm3/g

ENITOL_clean

Zn3Si2H32(C7O2)8 crystallizes in the orthorhombic Pnnn space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 4-coordinate geometry to one O(2), one O(4), one O(6), and one O(7) atom. The Zn(1)-O(2) bond length is 1.98 Å. The Zn(1)-O(4) bond length is 1.95 Å. The Zn(1)-O(6) bond length is 2.00 Å. The Zn(1)-O(7) bond length is 1.97 Å. In the second Zn site, Zn(2) is bonded in an octahedral geometry to two equivalent O(3), two equivalent O(6), and two equivalent O(8) atoms. Both Zn(2)-O(3) bond lengths are 2.11 Å. Both Zn(2)-O(6) bond lengths are 2.25 Å. Both Zn(2)-O(8) bond lengths are 1.99 Å. Si(1) is bonded in a tetrahedral geometry to one C(1), one C(15), one C(22), and one C(8) atom. The Si(1)-C(1) bond length is 1.88 Å. The Si(1)-C(15) bond length is 1.87 Å. The Si(1)-C(22) bond length is 1.86 Å. The Si(1)-C(8) bond length is 1.88 Å. There are twenty-eight inequivalent C sites. In the first C site, C(6) is bonded in a distorted single-bond geometry to one C(1), one C(5), and one H(4) atom. The C(6)-C(1) bond length is 1.39 Å. The C(6)-C(5) bond length is 1.39 Å. The C(6)-H(4) bond length is 0.95 Å. In the second C site, C(7) is bonded in a bent 120 degrees geometry to one C(4), one O(1), and one O(2) atom. The C(7)-C(4) bond length is 1.52 Å. The C(7)-O(1) bond length is 1.23 Å. The C(7)-O(2) bond length is 1.23 Å. In the third C site, C(1) is bonded in a trigonal planar geometry to one Si(1), one C(2), and one C(6) atom. The C(1)-C(2) bond length is 1.39 Å. In the fourth C site, C(8) is bonded in a trigonal planar geometry to one Si(1), one C(13), and one C(9) atom. The C(8)-C(13) bond length is 1.38 Å. The C(8)-C(9) bond length is 1.41 Å. In the fifth C site, C(9) is bonded in a distorted single-bond geometry to one C(8) and one H(5) atom. The C(9)-H(5) bond length is 0.95 Å. In the sixth C site, C(10) is bonded in a distorted single-bond geometry to one C(11) and one H(6,7) atom. The C(10)-C(11) bond length is 1.36 Å. The C(10)-H(6,7) bond length is 0.95 Å. In the seventh C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(14) atom. The C(11)-C(12) bond length is 1.40 Å. The C(11)-C(14) bond length is 1.49 Å. In the eighth C site, C(12) is bonded in a distorted single-bond geometry to one C(11) and one H(6,7) atom. The C(12)-H(6,7) bond length is 0.95 Å. In the ninth 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 0.95 Å. In the tenth 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 1.26 Å. The C(14)-O(4) bond length is 1.26 Å. In the eleventh C site, C(15) is bonded in a trigonal planar geometry to one Si(1), one C(16), and one C(20) atom. The C(15)-C(16) bond length is 1.40 Å. The C(15)-C(20) bond length is 1.40 Å. In the twelfth C site, C(16) is bonded in a distorted single-bond geometry to one C(15), one C(17), and one H(9) atom. The C(16)-C(17) bond length is 1.39 Å. The C(16)-H(9) bond length is 0.95 Å. In the thirteenth C site, C(17) is bonded in a distorted trigonal planar geometry to one C(16), one C(18), and one H(10) atom. The C(17)-C(18) bond length is 1.37 Å. The C(17)-H(10) bond length is 0.95 Å. In the fourteenth C site, C(18) is bonded in a trigonal planar geometry to one C(17), one C(19), and one C(21) atom. The C(18)-C(19) bond length is 1.36 Å. The C(18)-C(21) bond length is 1.50 Å. In the fifteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(18) and one H(11) atom. The C(19)-H(11) bond length is 0.95 Å. In the sixteenth C site, C(20) is bonded in a distorted single-bond geometry to one C(15) and one H(12) atom. The C(20)-H(12) bond length is 0.95 Å. In the seventeenth C site, C(21) is bonded in a distorted bent 120 degrees geometry to one C(18), one O(5), and one O(6) atom. The C(21)-O(5) bond length is 1.23 Å. The C(21)-O(6) bond length is 1.29 Å. In the eighteenth C site, C(22) is bonded in a trigonal planar geometry to one Si(1), one C(23), and one C(27) atom. The C(22)-C(23) bond length is 1.40 Å. The C(22)-C(27) bond length is 1.40 Å. In the nineteenth C site, C(23) is bonded in a distorted single-bond geometry to one C(22), one C(24), and one H(13) atom. The C(23)-C(24) bond length is 1.39 Å. The C(23)-H(13) bond length is 0.95 Å. In the twentieth C site, C(24) is bonded in a distorted trigonal planar geometry to one C(23), 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 0.95 Å. In the twenty-first 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 1.38 Å. The C(25)-C(28) bond length is 1.50 Å. In the twenty-second C site, C(26) is bonded in a single-bond geometry to one C(25) and one H(15) atom. The C(26)-H(15) bond length is 0.95 Å. In the twenty-third 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 0.95 Å. In the twenty-fourth 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 1.24 Å. The C(28)-O(8) bond length is 1.25 Å. In the twenty-fifth C site, C(2) is bonded in a distorted single-bond geometry to one C(1) and one H(1) atom. The C(2)-H(1) bond length is 0.95 Å. In the twenty-sixth 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 0.95 Å. In the twenty-seventh 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. In the twenty-eighth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one C(6), and one H(3) atom. The C(5)-H(3) bond length is 0.95 Å. 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(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(6,7) is bonded in a single-bond geometry to one C(10) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(13) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(16) atom. In the ninth H site, H(10) is bonded in a single-bond geometry to one C(17) atom. In the tenth H site, H(11) is bonded in a single-bond geometry to one C(19) atom. In the eleventh H site, H(12) is bonded in a single-bond geometry to one C(20) atom. In the twelfth H site, H(13) is bonded in a single-bond geometry to one C(23) atom. In the thirteenth H site, H(14) is bonded in a single-bond geometry to one C(24) atom. In the fourteenth H site, H(15) is bonded in a single-bond geometry to one C(26) atom. In the fifteenth H site, H(16) is bonded in a single-bond geometry to one C(27) atom. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a single-bond geometry to one C(21) atom. In the second O site, O(1) is bonded in a distorted single-bond geometry to one C(7) atom. In the third O site, O(2) is bonded in a water-like geometry to one Zn(1) and one C(7) atom. In the fourth O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Zn(2) and one C(14) atom. In the fifth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(14) atom. In the sixth O site, O(6) is bonded in a trigonal non-coplanar geometry to one Zn(1), one Zn(2), and one C(21) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(28) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Zn(2) and one C(28) atom. Linkers: 8 [O]C(=O)c1ccc([Si](c2ccc(C([O])=O)cc2)(c2ccc(C([O])=O)cc2)c2ccc(C([O])=O)cc2)cc1. Metal clusters: 4 O=[C]O[Zn]1(O[C]=O)O[C]O[Zn]2(O[C]O1)O[C]O[Zn](O[C]=O)(O[C]=O)O[C]O2. The MOF has largest included sphere 9.02 A, density 1.02 g/cm3, surface area 4248.27 m2/g, accessible volume 0.58 cm3/g

PENNAZ_clean

Cd3C30H14(NO3)4 crystallizes in the monoclinic C2/c space group. There are three inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(12), one O(3), one O(4), one O(7), and one O(9) atom. The Cd(1)-O(1) bond length is 2.39 Å. The Cd(1)-O(11) bond length is 2.23 Å. The Cd(1)-O(12) bond length is 2.46 Å. The Cd(1)-O(3) bond length is 2.61 Å. The Cd(1)-O(4) bond length is 2.32 Å. The Cd(1)-O(7) bond length is 2.35 Å. The Cd(1)-O(9) bond length is 2.29 Å. In the second Cd site, Cd(2) is bonded in a 3-coordinate geometry to one O(10), one O(2), one O(3), and one O(6) atom. The Cd(2)-O(10) bond length is 2.35 Å. The Cd(2)-O(2) bond length is 2.24 Å. The Cd(2)-O(3) bond length is 2.32 Å. The Cd(2)-O(6) bond length is 2.18 Å. In the third Cd site, Cd(3) is bonded in a 4-coordinate geometry to one O(10), one O(3), one O(5), and one O(8) atom. The Cd(3)-O(10) bond length is 2.35 Å. The Cd(3)-O(3) bond length is 2.40 Å. The Cd(3)-O(5) bond length is 2.28 Å. The Cd(3)-O(8) bond length is 2.22 Å. There are thirty inequivalent C sites. In the first C site, C(18) is bonded in a trigonal planar geometry to one C(16), one C(17), and one C(21) atom. The C(18)-C(16) bond length is 1.39 Å. The C(18)-C(17) bond length is 1.49 Å. The C(18)-C(21) bond length is 1.38 Å. In the second C site, C(19) is bonded in a trigonal planar geometry to one C(16), one C(20), and one C(22) atom. The C(19)-C(16) bond length is 1.39 Å. The C(19)-C(20) bond length is 1.50 Å. The C(19)-C(22) bond length is 1.40 Å. In the third C site, C(1) is bonded in a distorted single-bond geometry to one C(3), one C(4), and one H(1) atom. The C(1)-C(3) bond length is 1.38 Å. The C(1)-C(4) bond length is 1.40 Å. The C(1)-H(1) bond length is 0.93 Å. In the fourth C site, C(2) is bonded in a distorted trigonal planar geometry to one C(3), one O(1), and one O(2) atom. The C(2)-C(3) bond length is 1.50 Å. The C(2)-O(1) bond length is 1.26 Å. The C(2)-O(2) bond length is 1.24 Å. In the fifth C site, C(3) is bonded in a trigonal planar geometry to one C(1), one C(2), and one C(6) atom. The C(3)-C(6) bond length is 1.40 Å. In the sixth C site, C(4) is bonded in a trigonal planar geometry to one C(1), one C(5), and one C(7) atom. The C(4)-C(5) bond length is 1.48 Å. The C(4)-C(7) bond length is 1.38 Å. In the seventh C site, C(5) is bonded in a bent 120 degrees geometry to one C(4), one O(3), and one O(4) atom. The C(5)-O(3) bond length is 1.28 Å. The C(5)-O(4) bond length is 1.24 Å. In the eighth C site, C(6) is bonded in a distorted single-bond geometry to one C(3) and one H(2) atom. The C(6)-H(2) bond length is 0.93 Å. In the ninth C site, C(7) is bonded in a distorted single-bond geometry to one C(4) and one H(3) atom. The C(7)-H(3) bond length is 0.93 Å. In the tenth C site, C(8) is bonded in a distorted single-bond geometry to one N(1) atom. The C(8)-N(1) bond length is 1.43 Å. In the eleventh C site, C(9) is bonded in a distorted trigonal planar geometry to one C(10), one C(11), and one N(2) atom. The C(9)-C(10) bond length is 1.37 Å. The C(9)-C(11) bond length is 1.36 Å. The C(9)-N(2) bond length is 1.43 Å. In the twelfth 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 thirteenth C site, C(11) is bonded in a distorted trigonal planar geometry to one C(13), one C(9), and one H(5) atom. The C(11)-C(13) bond length is 1.41 Å. The C(11)-H(5) bond length is 0.93 Å. In the fourteenth C site, C(12) is bonded in a distorted single-bond geometry to one C(14) and one H(6) atom. The C(12)-C(14) bond length is 1.40 Å. The C(12)-H(6) bond length is 0.93 Å. In the fifteenth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(11), one C(14), and one H(7) atom. The C(13)-C(14) bond length is 1.31 Å. The C(13)-H(7) bond length is 0.93 Å. In the sixteenth C site, C(14) is bonded in a trigonal planar geometry to one C(12), one C(13), and one C(15) atom. The C(14)-C(15) bond length is 1.50 Å. In the seventeenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(5), and one O(6) atom. The C(15)-O(5) bond length is 1.24 Å. The C(15)-O(6) bond length is 1.24 Å. In the eighteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(18), one C(19), and one H(8) atom. The C(16)-H(8) bond length is 0.93 Å. In the nineteenth C site, C(22) is bonded in a distorted single-bond geometry to one C(19), one C(23), and one H(10) atom. The C(22)-C(23) bond length is 1.38 Å. The C(22)-H(10) bond length is 0.93 Å. In the twentieth C site, C(23) is bonded in a trigonal planar geometry to one C(21), one C(22), and one N(3) atom. The C(23)-C(21) bond length is 1.39 Å. The C(23)-N(3) bond length is 1.43 Å. In the twenty-first C site, C(24) is bonded in a distorted bent 120 degrees geometry to one C(25), one C(26), and one N(4) atom. The C(24)-C(25) bond length is 1.33 Å. The C(24)-C(26) bond length is 1.35 Å. The C(24)-N(4) bond length is 1.44 Å. In the twenty-second C site, C(25) is bonded in a distorted trigonal planar geometry to one C(24), one C(27), and one H(11) atom. The C(25)-C(27) bond length is 1.41 Å. The C(25)-H(11) bond length is 0.93 Å. In the twenty-third C site, C(26) is bonded in a single-bond geometry to one C(24) and one H(12) atom. The C(26)-H(12) bond length is 0.93 Å. In the twenty-fourth C site, C(27) is bonded in a distorted single-bond geometry to one C(25), one C(29), and one H(13) atom. The C(27)-C(29) bond length is 1.33 Å. The C(27)-H(13) bond length is 0.93 Å. In the twenty-fifth C site, C(28) is bonded in a distorted single-bond geometry to one C(29) and one H(14) atom. The C(28)-C(29) bond length is 1.37 Å. The C(28)-H(14) bond length is 0.93 Å. In the twenty-sixth C site, C(29) is bonded in a trigonal planar geometry to one C(27), one C(28), and one C(30) atom. The C(29)-C(30) bond length is 1.52 Å. In the twenty-seventh C site, C(30) is bonded in a bent 120 degrees geometry to one C(29), one O(11), and one O(12) atom. The C(30)-O(11) bond length is 1.13 Å. The C(30)-O(12) bond length is 1.30 Å. In the twenty-eighth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one C(19), one O(10), and one O(9) atom. The C(20)-O(10) bond length is 1.27 Å. The C(20)-O(9) bond length is 1.25 Å. In the twenty-ninth C site, C(21) is bonded in a distorted trigonal planar geometry to one C(18), one C(23), and one H(9) atom. The C(21)-H(9) bond length is 0.93 Å. In the thirtieth C site, C(17) is bonded in a distorted trigonal planar geometry to one C(18), one O(7), and one O(8) atom. The C(17)-O(7) bond length is 1.26 Å. The C(17)-O(8) bond length is 1.26 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a bent 120 degrees geometry to one C(8) and one N(2) atom. The N(1)-N(2) bond length is 1.24 Å. In the second N site, N(2) is bonded in a distorted bent 120 degrees geometry to one C(9) and one N(1) atom. In the third N site, N(3) is bonded in a distorted single-bond geometry to one C(23) and one N(4) atom. The N(3)-N(4) bond length is 1.23 Å. In the fourth N site, N(4) is bonded in a bent 120 degrees geometry to one C(24) and one N(3) atom. There are fourteen 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. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(11) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(12) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(13) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(16) atom. In the ninth H site, H(9) is bonded in a distorted single-bond geometry to one C(21) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(22) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(25) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(26) 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(28) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Cd(1) and one C(2) atom. In the second O site, O(8) is bonded in a distorted single-bond geometry to one Cd(3) and one C(17) atom. In the third O site, O(7) is bonded in a bent 120 degrees geometry to one Cd(1) and one C(17) atom. In the fourth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Cd(1) and one C(20) atom. In the fifth O site, O(2) is bonded in a water-like geometry to one Cd(2) and one C(2) atom. In the sixth O site, O(10) is bonded in a distorted single-bond geometry to one Cd(2), one Cd(3), and one C(20) atom. In the seventh O site, O(11) is bonded in a water-like geometry to one Cd(1) and one C(30) atom. In the eighth O site, O(12) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(30) atom. In the ninth O site, O(3) is bonded in a 4-coordinate geometry to one Cd(1), one Cd(2), one Cd(3), and one C(5) atom. In the tenth O site, O(4) is bonded in a water-like geometry to one Cd(1) and one C(5) atom. In the eleventh O site, O(6) is bonded in a distorted single-bond geometry to one Cd(2) and one C(15) atom. In the twelfth O site, O(5) is bonded in a 2-coordinate geometry to one Cd(3) and one C(15) atom. Linkers: 8 [O]C(=O)c1ccc([N][N]c2cc(C([O])=O)cc(C([O])=O)c2)cc1. Metal clusters: 4 [C]1O[Cd]O[C]O[Cd]234(O[C]O[Cd](O1)(O[C]O2)O[C]O3)O[C]O4. The MOF has largest included sphere 8.96 A, density 0.96 g/cm3, surface area 3219.44 m2/g, accessible volume 0.73 cm3/g

ATICAH_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 66-68°. The Mn(1)-O(1) bond length is 2.22 Å. The Mn(1)-O(11) bond length is 2.16 Å. The Mn(1)-O(3) bond length is 2.19 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 2.15 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 2.21 Å. The Mn(2)-O(12) bond length is 2.13 Å. The Mn(2)-O(2) bond length is 2.11 Å. The Mn(2)-O(3) bond length is 2.17 Å. The Mn(2)-O(5) bond length is 2.18 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 66°. Both Mn(3)-O(4) bond lengths are 2.16 Å. Both Mn(3)-O(6) bond lengths are 2.16 Å. Both Mn(3)-O(9) bond lengths are 2.20 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 2.14 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 1.04 Å. 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 trigonal planar geometry to one H(2), one O(3), and one O(4) atom. The C(2)-H(2) bond length is 1.03 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 0.99 Å. The C(3)-O(5) bond length is 1.28 Å. The C(3)-O(6) bond length is 1.23 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 0.97 Å. The C(4)-O(7) bond length is 1.27 Å. The C(4)-O(8) bond length is 1.24 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 1.00 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 0.97 Å. The C(6)-O(11) bond length is 1.27 Å. The C(6)-O(12) bond length is 1.24 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 distorted trigonal planar 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 150 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 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 distorted 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 5.25 A, density 1.60 g/cm3, surface area 2799.80 m2/g, accessible volume 0.33 cm3/g

NETYIV01_clean

Cu3C28N8H24Cl(C3H2)4 is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight 2,3-dimethyl-1,3-butadiene molecules and four Cu3C28N8H24Cl clusters. In each Cu3C28N8H24Cl cluster, there are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one N(1), one N(2), one N(4), and one Cl(1) atom to form distorted corner-sharing CuN3Cl tetrahedra. The Cu(1)-N(1) bond length is 2.00 Å. The Cu(1)-N(2) bond length is 2.10 Å. The Cu(1)-N(4) bond length is 1.99 Å. The Cu(1)-Cl(1) bond length is 2.66 Å. In the second Cu site, Cu(2) is bonded in a distorted trigonal planar geometry to two equivalent N(3) and one Cl(1) atom. Both Cu(2)-N(3) bond lengths are 1.95 Å. The Cu(2)-Cl(1) bond length is 2.33 Å. There are fourteen inequivalent C sites. In the first C site, C(2) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(2,15) atom. The C(2)-N(1) bond length is 1.34 Å. The C(2)-H(2,15) bond length is 0.93 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 1.33 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(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 0.93 Å. In the fourth C site, C(6) is bonded in a trigonal planar geometry to one C(10), one C(5), and one C(7) atom. The C(6)-C(10) bond length is 1.38 Å. The C(6)-C(5) bond length is 1.48 Å. The C(6)-C(7) bond length is 1.38 Å. In the fifth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(6) atom. The C(8)-N(2) bond length is 1.34 Å. The C(8)-H(6) bond length is 0.93 Å. In the sixth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(12) atom. The C(17)-N(4) bond length is 1.33 Å. The C(17)-H(12) bond length is 0.93 Å. In the seventh C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(10), one N(2), and one H(7) atom. The C(9)-C(10) bond length is 1.38 Å. The C(9)-N(2) bond length is 1.34 Å. The C(9)-H(7) bond length is 0.93 Å. In the eighth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(2,15) atom. The C(19)-N(3) bond length is 1.34 Å. The C(19)-H(2,15) bond length is 0.93 Å. In the ninth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(14) atom. The C(20)-N(3) bond length is 1.33 Å. The C(20)-H(14) bond length is 0.93 Å. In the tenth C site, C(12) is bonded in a 2-coordinate geometry to one N(4) and one H(10) atom. The C(12)-N(4) bond length is 1.34 Å. The C(12)-H(10) bond length is 0.93 Å. In the eleventh C site, C(1) is bonded in a distorted single-bond geometry to one C(5) and one H(1) atom. The C(1)-C(5) bond length is 1.38 Å. The C(1)-H(1) bond length is 0.93 Å. In the twelfth C site, C(5) is bonded in a trigonal planar geometry to one C(1), one C(4), and one C(6) atom. In the thirteenth 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 0.93 Å. In the fourteenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(6), one C(9), and one H(8) atom. The C(10)-H(8) bond length is 0.93 Å. There are four 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(8), and one C(9) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cu(2), one C(19), and one C(20) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Cu(1), one C(12), and one C(17) atom. There are eleven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2,15) 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(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(10) is bonded in a single-bond geometry to one C(12) atom. In the tenth H site, H(12) is bonded in a single-bond geometry to one C(17) atom. In the eleventh H site, H(14) is bonded in a single-bond geometry to one C(20) atom. Cl(1) is bonded in a T-shaped geometry to one Cu(2) and two equivalent Cu(1) atoms. Linkers: 15 c1cc(-c2ccncc2)ccn1. Metal clusters: 6 [Cu] ,2 Cl[Cu].[Cu].[Cu]. The MOF has largest included sphere 8.05 A, density 0.78 g/cm3, surface area 4935.78 m2/g, accessible volume 0.78 cm3/g

NUGRIR_clean

WCu6C32H24S4(N6Br)4 crystallizes in the cubic I-43d space group. W(1) is bonded in a 10-coordinate geometry to two equivalent Cu(2), four equivalent Cu(1), and four equivalent S(1) atoms. Both W(1)-Cu(2) bond lengths are 2.67 Å. All W(1)-Cu(1) bond lengths are 2.72 Å. All W(1)-S(1) bond lengths are 2.27 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one W(1), one N(1), two equivalent S(1), and one Br(1) atom. The Cu(1)-N(1) bond length is 2.01 Å. There is one shorter (2.30 Å) and one longer (2.33 Å) Cu(1)-S(1) bond length. The Cu(1)-Br(1) bond length is 2.42 Å. In the second Cu site, Cu(2) is bonded to one W(1), two equivalent N(4), and two equivalent S(1) atoms to form distorted CuWS2N2 tetrahedra that share a cornercorner with one Cu(2)WS2N2 tetrahedra and corners with four equivalent S(1)Cu3W tetrahedra. Both Cu(2)-N(4) bond lengths are 2.07 Å. Both Cu(2)-S(1) bond lengths are 2.32 Å. There are eight 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 1.37 Å. The C(1)-N(2) 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 distorted bent 120 degrees geometry to one C(3), one N(1), and one H(2) atom. The C(2)-C(3) bond length is 1.37 Å. The C(2)-N(1) bond length is 1.36 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(2), one N(2), and one H(3) atom. The C(3)-N(2) bond length is 1.37 Å. The C(3)-H(3) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one N(2) and two equivalent N(3) atoms. The C(4)-N(2) bond length is 1.38 Å. There is one shorter (1.30 Å) and one longer (1.40 Å) C(4)-N(3) bond length. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one N(4), one N(5), and one H(4) atom. The C(5)-N(4) bond length is 1.29 Å. The C(5)-N(5) bond length is 1.28 Å. The C(5)-H(4) 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 N(4), and one H(5) atom. The C(6)-C(7) bond length is 1.33 Å. The C(6)-N(4) bond length is 1.34 Å. The C(6)-H(5) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(6), one N(5), and one H(6) atom. The C(7)-N(5) bond length is 1.39 Å. The C(7)-H(6) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one N(5) and two equivalent N(6) atoms. The C(8)-N(5) bond length is 1.39 Å. There is one shorter (1.25 Å) and one longer (1.39 Å) C(8)-N(6) bond length. 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(2) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. In the third N site, N(3) is bonded in a distorted bent 120 degrees geometry to two equivalent C(4) atoms. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Cu(2), one C(5), and one C(6) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(8) atom. In the sixth N site, N(6) is bonded in a water-like geometry to two equivalent C(8) atoms. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(6) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(7) atom. S(1) is bonded to one W(1), one Cu(2), and two equivalent Cu(1) atoms to form distorted SCu3W tetrahedra that share corners with two equivalent Cu(2)WS2N2 tetrahedra and edges with three equivalent S(1)Cu3W tetrahedra. Br(1) is bonded in a single-bond geometry to one Cu(1) atom. Linkers: 17 n1ccn(c1)C1=NC(=[N]=C([N]1)n1ccnc1)n1ccnc1. Metal clusters: 6 Br[Cu]1[S@]23[Cu](Br)[S@]45[Cu](Br)[S@]67[Cu](Br)[S@@]18[Cu]4[W]6285[Cu]73. The MOF has largest included sphere 8.70 A, density 1.28 g/cm3, surface area 3139.06 m2/g, accessible volume 0.51 cm3/g

HEZNUW_clean

Zn4P5(HO5)4 crystallizes in the triclinic P-1 space group. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(10), one O(11), one O(16), and one O(7) atom to form ZnO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and a cornercorner with one P(4)O4 tetrahedra. The Zn(1)-O(10) bond length is 1.93 Å. The Zn(1)-O(11) bond length is 1.93 Å. The Zn(1)-O(16) bond length is 1.93 Å. The Zn(1)-O(7) bond length is 1.98 Å. In the second Zn site, Zn(2) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form ZnO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. The Zn(2)-O(1) bond length is 1.96 Å. The Zn(2)-O(2) bond length is 1.96 Å. The Zn(2)-O(4) bond length is 1.92 Å. The Zn(2)-O(5) bond length is 1.93 Å. In the third Zn site, Zn(3) is bonded to one O(14), one O(15), one O(3), and one O(8) atom to form ZnO4 tetrahedra that share a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Zn(3)-O(14) bond length is 1.91 Å. The Zn(3)-O(15) bond length is 1.97 Å. The Zn(3)-O(3) bond length is 1.95 Å. The Zn(3)-O(8) bond length is 1.98 Å. In the fourth Zn site, Zn(4) is bonded to one O(12), one O(13), one O(6), and one O(9) atom to form ZnO4 tetrahedra that share corners with two equivalent P(4)O4 tetrahedra and corners with two equivalent P(5)O4 tetrahedra. The Zn(4)-O(12) bond length is 1.93 Å. The Zn(4)-O(13) bond length is 1.98 Å. The Zn(4)-O(6) bond length is 1.96 Å. The Zn(4)-O(9) bond length is 1.90 Å. There are five inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(17), and one O(2) atom to form PO4 tetrahedra that share a cornercorner with one Zn(1)O4 tetrahedra and corners with two equivalent Zn(2)O4 tetrahedra. The P(1)-O(1) bond length is 1.53 Å. The P(1)-O(10) bond length is 1.51 Å. The P(1)-O(17) bond length is 1.56 Å. The P(1)-O(2) bond length is 1.52 Å. In the second P site, P(2) is bonded to one O(19), one O(4), one O(5), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Zn(1)O4 tetrahedra and corners with two equivalent Zn(2)O4 tetrahedra. The P(2)-O(19) bond length is 1.56 Å. The P(2)-O(4) bond length is 1.52 Å. The P(2)-O(5) bond length is 1.53 Å. The P(2)-O(7) bond length is 1.52 Å. In the third P site, P(3) is bonded to one O(11), one O(15), one O(20), and one O(3) atom to form PO4 tetrahedra that share a cornercorner with one Zn(1)O4 tetrahedra and corners with two equivalent Zn(3)O4 tetrahedra. The P(3)-O(11) bond length is 1.52 Å. The P(3)-O(15) bond length is 1.53 Å. The P(3)-O(20) bond length is 1.57 Å. The P(3)-O(3) bond length is 1.52 Å. In the fourth P site, P(4) is bonded to one O(12), one O(14), one O(16), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Zn(1)O4 tetrahedra, a cornercorner with one Zn(3)O4 tetrahedra, and corners with two equivalent Zn(4)O4 tetrahedra. The P(4)-O(12) bond length is 1.56 Å. The P(4)-O(14) bond length is 1.52 Å. The P(4)-O(16) bond length is 1.55 Å. The P(4)-O(9) bond length is 1.53 Å. In the fifth P site, P(5) is bonded to one O(13), one O(18), one O(6), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Zn(3)O4 tetrahedra and corners with two equivalent Zn(4)O4 tetrahedra. The P(5)-O(13) bond length is 1.53 Å. The P(5)-O(18) bond length is 1.57 Å. The P(5)-O(6) bond length is 1.51 Å. The P(5)-O(8) bond length is 1.54 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(17) atom. The H(1)-O(17) bond length is 0.82 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(18) atom. The H(2)-O(18) bond length is 0.82 Å. In the third H site, H(3) is bonded in a single-bond geometry to one O(19) atom. The H(3)-O(19) bond length is 0.82 Å. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(20) atom. The H(4)-O(20) bond length is 0.82 Å. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(2) 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 bent 120 degrees geometry to one Zn(3) and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Zn(2) 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 bent 120 degrees geometry to one Zn(4) and one P(5) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Zn(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Zn(3) and one P(5) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Zn(4) and one P(4) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Zn(1) and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Zn(4) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one Zn(4) and one P(5) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Zn(3) and one P(4) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one Zn(3) and one P(3) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one Zn(1) and one P(4) atom. In the seventeenth O site, O(17) is bonded in a water-like geometry to one P(1) and one H(1) atom. In the eighteenth O site, O(18) is bonded in a water-like geometry to one P(5) and one H(2) atom. In the nineteenth O site, O(19) is bonded in a water-like geometry to one P(2) and one H(3) atom. In the twentieth O site, O(20) is bonded in a water-like geometry to one P(3) and one H(4) atom. Linkers: 8 [O]P([O])(=O)O ,2 [O]P([O])([O])=O. Metal clusters: 8 [Zn]. The MOF has largest included sphere 4.55 A, density 2.01 g/cm3, surface area 2868.72 m2/g, accessible volume 0.23 cm3/g

CUXJAI_clean

EuC12H3(NO2)3 crystallizes in the triclinic P-1 space group. Eu(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 Eu(1)-O(1) bond length is 2.45 Å. The Eu(1)-O(2) bond length is 2.50 Å. The Eu(1)-O(3) bond length is 2.43 Å. The Eu(1)-O(5) bond length is 2.36 Å. The Eu(1)-O(6) bond length is 2.37 Å. There is one shorter (2.34 Å) and one longer (2.69 Å) Eu(1)-O(4) bond length. 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 1.52 Å. The C(1)-O(1) bond length is 1.24 Å. The C(1)-O(2) bond length is 1.25 Å. In the 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 1.35 Å. The C(2)-C(4) bond length is 1.34 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 1.42 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(2), one C(3), and one N(1) atom. The C(4)-N(1) bond length is 1.45 Å. In the fifth C site, C(5) is bonded in a bent 120 degrees geometry to one C(6), one O(3), and one O(4) atom. The C(5)-C(6) bond length is 1.52 Å. The C(5)-O(3) bond length is 1.24 Å. The C(5)-O(4) bond length is 1.26 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 1.37 Å. The C(6)-C(8) bond length is 1.34 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(6), one C(8), and one N(2) atom. The C(7)-C(8) bond length is 1.40 Å. The C(7)-N(2) bond length is 1.45 Å. In the eighth C site, C(8) is bonded in a single-bond geometry to one C(6), one C(7), and one H(2) atom. The C(8)-H(2) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(5), and one O(6) atom. The C(9)-C(10) bond length is 1.48 Å. The C(9)-O(5) bond length is 1.26 Å. The C(9)-O(6) bond length is 1.26 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(9) atom. The C(10)-C(11) bond length is 1.36 Å. The C(10)-C(12) bond length is 1.40 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(3) atom. The C(11)-C(12) bond length is 1.38 Å. The C(11)-H(3) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(10), one C(11), and one N(3) atom. The C(12)-N(3) bond length is 1.45 Å. There are three 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 single-bond geometry to one C(7) atom. In the third N site, N(3) is bonded in a single-bond geometry to one C(12) atom. 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(8) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(11) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted L-shaped geometry to one Eu(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Eu(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one Eu(1) and one C(5) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Eu(1) and one C(5) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Eu(1) and one C(9) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Eu(1) and one C(9) atom. Linkers: 3 [N]c1cc(C([O])=O)c([N])cc1C([O])=O. Metal clusters: 1 [C]1O[Eu]234(O1)O[C]O[Eu]1(O[C]O1)(O[C]O2)(O[C]O3)O[C]O4. RCSR code: pcu. The MOF has largest included sphere 5.60 A, density 1.09 g/cm3, surface area 2990.86 m2/g, accessible volume 0.64 cm3/g

OKIPUU_clean

CdC20H14(NO)4(CH)4C2O is Indium-derived structured and crystallizes in the tetragonal I4_1/acd space group. The structure is zero-dimensional and consists of one hundred and twenty-eight 02329_fluka molecules, thirty-two dimethyl ether molecules, and thirty-two CdC20H14(NO)4 clusters. In each CdC20H14(NO)4 cluster, Cd(1) is bonded in a 6-coordinate geometry to one N(1), one N(3), one O(1), one O(2), one O(3), and one O(4) atom. The Cd(1)-N(1) bond length is 2.27 Å. The Cd(1)-N(3) bond length is 2.24 Å. The Cd(1)-O(1) bond length is 2.49 Å. The Cd(1)-O(2) bond length is 2.25 Å. The Cd(1)-O(3) bond length is 2.31 Å. The Cd(1)-O(4) bond length is 2.38 Å. There are twenty inequivalent C sites. In the first C site, C(1) is bonded in a 3-coordinate geometry to one C(2), one N(1), and one H(1) atom. The C(1)-C(2) bond length is 1.32 Å. The C(1)-N(1) bond length is 1.37 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a 3-coordinate geometry to one C(1), one N(2), and one H(2) atom. The C(2)-N(2) bond length is 1.36 Å. The C(2)-H(2) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(3) atom. The C(3)-N(1) bond length is 1.30 Å. The C(3)-N(2) bond length is 1.34 Å. The C(3)-H(3) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(5), one C(9), and one N(2) atom. The C(4)-C(5) bond length is 1.36 Å. The C(4)-C(9) bond length is 1.36 Å. The C(4)-N(2) bond length is 1.45 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one H(4) atom. The C(5)-H(4) bond length is 0.93 Å. In the sixth C site, C(9) is bonded in a distorted single-bond geometry to one C(4) and one H(7) atom. The C(9)-H(7) bond length is 0.93 Å. In the seventh C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(11), one N(3), and one H(8) atom. The C(10)-C(11) bond length is 1.34 Å. The C(10)-N(3) bond length is 1.35 Å. The C(10)-H(8) bond length is 0.93 Å. In the eighth C site, C(11) is bonded in a distorted trigonal planar geometry to one C(10), one N(4), and one H(9) atom. The C(11)-N(4) bond length is 1.37 Å. The C(11)-H(9) bond length is 0.93 Å. In the ninth C site, C(12) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(10) atom. The C(12)-N(3) bond length is 1.29 Å. The C(12)-N(4) bond length is 1.34 Å. The C(12)-H(10) bond length is 0.93 Å. In the tenth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(14), one C(18), and one N(4) atom. The C(13)-C(14) bond length is 1.37 Å. The C(13)-C(18) bond length is 1.38 Å. The C(13)-N(4) bond length is 1.41 Å. In the eleventh C site, C(14) is bonded in a distorted single-bond geometry to one C(13) and one H(11) atom. The C(14)-H(11) bond length is 0.93 Å. In the twelfth C site, C(18) is bonded in a distorted single-bond geometry to one C(13) and one H(14) atom. The C(18)-H(14) bond length is 0.93 Å. In the thirteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one C(20), one O(1), and one O(2) atom. The C(19)-C(20) bond length is 1.48 Å. The C(19)-O(1) bond length is 1.24 Å. The C(19)-O(2) bond length is 1.26 Å. In the fourteenth C site, C(20) is bonded in a trigonal planar geometry to one C(19), one C(21), and one C(22) atom. The C(20)-C(21) bond length is 1.38 Å. The C(20)-C(22) bond length is 1.37 Å. In the fifteenth 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 0.93 Å. In the sixteenth C site, C(22) is bonded in a distorted single-bond geometry to one C(20) and one H(16) atom. The C(22)-H(16) bond length is 0.93 Å. In the seventeenth C site, C(23) is bonded in a distorted bent 120 degrees geometry to one C(24), one O(3), and one O(4) atom. The C(23)-C(24) bond length is 1.49 Å. The C(23)-O(3) bond length is 1.25 Å. The C(23)-O(4) bond length is 1.23 Å. In the eighteenth C site, C(24) is bonded in a trigonal planar geometry to one C(23), one C(25), and one C(26) atom. The C(24)-C(25) bond length is 1.38 Å. The C(24)-C(26) bond length is 1.37 Å. In the nineteenth C site, C(25) is bonded in a single-bond geometry to one C(24) and one H(17) atom. The C(25)-H(17) bond length is 0.93 Å. In the twentieth C site, C(26) is bonded in a distorted single-bond geometry to one C(24) and one H(18) atom. The C(26)-H(18) bond length is 0.93 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(1), and one C(3) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(4) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cd(1), one C(10), and one C(12) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(13) atom. There are fourteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(2) is bonded in a single-bond geometry to one C(2) 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(7) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(10) atom. In the seventh H site, H(15) is bonded in a single-bond geometry to one C(21) atom. In the eighth H site, H(16) is bonded in a single-bond geometry to one C(22) atom. In the ninth H site, H(17) is bonded in a single-bond geometry to one C(25) atom. In the tenth H site, H(18) is bonded in a single-bond geometry to one C(26) atom. In the eleventh H site, H(10) is bonded in a single-bond geometry to one C(12) atom. In the twelfth H site, H(11) is bonded in a single-bond geometry to one C(14) atom. In the thirteenth H site, H(14) is bonded in a single-bond geometry to one C(18) atom. In the fourteenth H site, H(9) 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 one Cd(1) and one C(19) atom. In the second O site, O(2) is bonded in a water-like geometry to one Cd(1) and one C(19) atom. In the third O site, O(3) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(23) atom. In the fourth O site, O(4) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(23) atom. Linkers: 16 c1cn(-c2ccc(Oc3ccc(-n4ccnc4)cc3)cc2)cn1 ,16 [O]C(=O)c1ccc(C([O])=O)cc1. Metal clusters: 16 [C]1O[Cd]2(O1)O[C]O2. The MOF has largest included sphere 4.91 A, density 1.38 g/cm3, surface area 4672.55 m2/g, accessible volume 0.30 cm3/g

GIQXUA_clean

GdRu2P4H8(C2O7)2 crystallizes in the monoclinic C2/c space group. Gd(1) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(6) atoms. Both Gd(1)-O(3) bond lengths are 2.38 Å. Both Gd(1)-O(6) bond lengths are 2.32 Å. Ru(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one O(4), and one O(5) atom. The Ru(1)-O(1) bond length is 2.02 Å. The Ru(1)-O(2) bond length is 2.04 Å. The Ru(1)-O(4) bond length is 2.03 Å. The Ru(1)-O(5) bond length is 2.02 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted tetrahedral geometry to one C(2), one P(1), one P(2), and one O(7) atom. The C(1)-C(2) bond length is 1.51 Å. The C(1)-P(1) bond length is 1.85 Å. The C(1)-P(2) bond length is 1.84 Å. The C(1)-O(7) bond length is 1.45 Å. In the second C site, C(2) is bonded in a trigonal non-coplanar geometry to one C(1); one H(3); and two equivalent H(2,4) atoms. The C(2)-H(3) bond length is 0.98 Å. Both C(2)-H(2,4) bond lengths are 0.98 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one C(1), one O(1), one O(2), and one O(3) atom to form corner-sharing PCO3 tetrahedra. The P(1)-O(1) bond length is 1.54 Å. The P(1)-O(2) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.52 Å. In the second P site, P(2) is bonded to one C(1), one O(4), one O(5), and one O(6) atom to form corner-sharing PCO3 tetrahedra. The P(2)-O(4) bond length is 1.55 Å. The P(2)-O(5) bond length is 1.55 Å. The P(2)-O(6) bond length is 1.49 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(7) atom. The H(1)-O(7) bond length is 0.90 Å. In the second H site, H(2,4) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(2) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ru(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ru(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Gd(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ru(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ru(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Gd(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a water-like geometry to one C(1) and one H(1) atom. Linkers: 4 CC(O)(P([O])([O])=O)P([O])([O])=O. Metal clusters: 2 [Gd] ,4 [Ru]. The MOF has largest included sphere 4.89 A, density 1.79 g/cm3, surface area 2396.31 m2/g, accessible volume 0.32 cm3/g

QIQVIX_clean

Cd3C30H16O13 crystallizes in the monoclinic C2/c space group. There are four inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a water-like geometry to two equivalent O(11) atoms. Both Cd(1)-O(11) bond lengths are 2.27 Å. In the second Cd site, Cd(2) is bonded in a 7-coordinate geometry to one H(14), one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom. The Cd(2)-H(14) bond length is 2.00 Å. The Cd(2)-O(1) bond length is 2.20 Å. The Cd(2)-O(2) bond length is 2.57 Å. The Cd(2)-O(3) bond length is 2.38 Å. The Cd(2)-O(4) bond length is 2.53 Å. The Cd(2)-O(6) bond length is 2.28 Å. The Cd(2)-O(7) bond length is 2.29 Å. In the third Cd site, Cd(3) is bonded in a 5-coordinate geometry to one O(10), one O(5), one O(9), and two equivalent O(12) atoms. The Cd(3)-O(10) bond length is 2.37 Å. The Cd(3)-O(5) bond length is 2.46 Å. The Cd(3)-O(9) bond length is 2.36 Å. There is one shorter (2.37 Å) and one longer (2.40 Å) Cd(3)-O(12) bond length. In the fourth Cd site, Cd(4) is bonded in an octahedral geometry to two equivalent O(13), two equivalent O(2), and two equivalent O(4) atoms. Both Cd(4)-O(13) bond lengths are 2.23 Å. Both Cd(4)-O(2) bond lengths are 2.30 Å. Both Cd(4)-O(4) bond lengths are 2.33 Å. There are thirty inequivalent C sites. In the first C site, C(7) is bonded in a distorted single-bond geometry to one C(4) and one H(1) atom. The C(7)-C(4) bond length is 1.39 Å. The C(7)-H(1) bond length is 0.93 Å. In the second C site, C(1) is bonded in a trigonal planar geometry to one C(15), one C(16), and one C(26) atom. The C(1)-C(15) bond length is 1.38 Å. The C(1)-C(16) bond length is 1.39 Å. The C(1)-C(26) bond length is 1.49 Å. In the third C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(30), one O(1), and one O(13) atom. The C(2)-C(30) bond length is 1.51 Å. The C(2)-O(1) bond length is 1.25 Å. The C(2)-O(13) bond length is 1.27 Å. In the fourth C site, C(3) is bonded in a distorted single-bond geometry to one C(30) and one H(10,12) atom. The C(3)-C(30) bond length is 1.38 Å. The C(3)-H(10,12) bond length is 0.93 Å. In the fifth C site, C(4) is bonded in a trigonal planar geometry to one C(12), one C(29), and one C(7) atom. The C(4)-C(12) bond length is 1.38 Å. The C(4)-C(29) bond length is 1.48 Å. In the sixth C site, C(5) is bonded in a single-bond geometry to one C(25) and one H(3,9) atom. The C(5)-C(25) bond length is 1.39 Å. The C(5)-H(3,9) bond length is 0.93 Å. In the seventh C site, C(6) is bonded in a distorted single-bond geometry to one C(27) and one H(7) atom. The C(6)-C(27) bond length is 1.39 Å. The C(6)-H(7) 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(22), one O(11), and one O(6) atom. The C(8)-C(22) bond length is 1.51 Å. The C(8)-O(11) bond length is 1.26 Å. The C(8)-O(6) bond length is 1.24 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(17) and one H(5) atom. The C(9)-C(17) bond length is 1.39 Å. The C(9)-H(5) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(27), one C(28), and one H(4) atom. The C(10)-C(27) bond length is 1.39 Å. The C(10)-C(28) 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 distorted bent 120 degrees geometry to one C(28), one O(12), and one O(5) atom. The C(11)-C(28) bond length is 1.50 Å. The C(11)-O(12) bond length is 1.27 Å. The C(11)-O(5) bond length is 1.24 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(4) and one H(11) atom. The C(12)-H(11) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(25) and one H(3,9) atom. The C(13)-C(25) bond length is 1.39 Å. The C(13)-H(3,9) 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(17), one O(10), and one O(9) atom. The C(14)-C(17) bond length is 1.50 Å. The C(14)-O(10) bond length is 1.28 Å. The C(14)-O(9) bond length is 1.25 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(1) and one H(8) atom. The C(15)-H(8) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(1) and one H(16) atom. The C(16)-H(16) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a trigonal planar geometry to one C(14), one C(24), and one C(9) atom. The C(17)-C(24) bond length is 1.38 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(20) and one H(2) atom. The C(18)-C(20) bond length is 1.40 Å. The C(18)-H(2) bond length is 0.93 Å. In the nineteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(30) and one H(10,12) atom. The C(19)-C(30) bond length is 1.39 Å. The C(19)-H(10,12) bond length is 0.93 Å. In the twentieth C site, C(20) is bonded in a trigonal planar geometry to one C(18), one C(22), and one C(25) atom. The C(20)-C(22) bond length is 1.40 Å. The C(20)-C(25) bond length is 1.48 Å. In the twenty-first C site, C(21) is bonded in a distorted bent 120 degrees geometry to one C(27), one O(2), and one O(7) atom. The C(21)-C(27) bond length is 1.49 Å. The C(21)-O(2) bond length is 1.27 Å. The C(21)-O(7) bond length is 1.26 Å. In the twenty-second C site, C(22) is bonded in a trigonal planar geometry to one C(20), one C(24), and one C(8) atom. The C(22)-C(24) bond length is 1.39 Å. In the twenty-third C site, C(23) is bonded in a distorted single-bond geometry to one C(29) and one H(6) atom. The C(23)-C(29) bond length is 1.40 Å. The C(23)-H(6) 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(17), one C(22), and one H(13) atom. The C(24)-H(13) bond length is 0.93 Å. In the twenty-fifth C site, C(25) is bonded in a trigonal planar geometry to one C(13), one C(20), and one C(5) atom. In the twenty-sixth C site, C(26) is bonded in a bent 120 degrees geometry to one C(1), one O(3), and one O(4) atom. The C(26)-O(3) bond length is 1.25 Å. The C(26)-O(4) bond length is 1.27 Å. In the twenty-seventh C site, C(27) is bonded in a trigonal planar geometry to one C(10), one C(21), and one C(6) atom. In the twenty-eighth C site, C(28) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(29) atom. The C(28)-C(29) bond length is 1.41 Å. In the twenty-ninth C site, C(29) is bonded in a trigonal planar geometry to one C(23), one C(28), and one C(4) atom. In the thirtieth C site, C(30) is bonded in a trigonal planar geometry to one C(19), one C(2), and one C(3) atom. There are fourteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(7) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(18) atom. In the third H site, H(3,9) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(23) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(6) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(15) atom. In the ninth H site, H(10,12) is bonded in a single-bond geometry to one C(3) atom. In the tenth H site, H(11) 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(24) atom. In the twelfth H site, H(14) is bonded in a distorted single-bond geometry to one Cd(2) and one O(8) atom. The H(14)-O(8) bond length is 0.85 Å. In the thirteenth H site, H(15) is bonded in a single-bond geometry to one O(8) atom. The H(15)-O(8) bond length is 0.85 Å. In the fourteenth H site, H(16) is bonded in a single-bond geometry to one C(16) atom. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cd(2) and one C(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Cd(2), one Cd(4), and one C(21) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Cd(2) and one C(26) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Cd(2), one Cd(4), and one C(26) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one Cd(3) and one C(11) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Cd(2) and one C(8) atom. In the seventh O site, O(7) is bonded in a distorted water-like geometry to one Cd(2) and one C(21) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one H(14) and one H(15) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Cd(3) and one C(14) atom. In the tenth O site, O(10) is bonded in a distorted L-shaped geometry to one Cd(3) and one C(14) atom. In the eleventh O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Cd(4) and one C(2) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to two equivalent Cd(3) and one C(11) atom. In the thirteenth O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Cd(1) and one C(8) atom. Linkers: 8 [O]C(=O)c1ccc(-c2ccc(C([O])=O)cc2C([O])=O)cc1. Metal clusters: 8 [Cd] ,2 [C]1O[Cd]2(O1)O[C]O2.[C]1O[Cd]2(O1)O[C]O2. The MOF has largest included sphere 4.48 A, density 1.73 g/cm3, surface area 3421.44 m2/g, accessible volume 0.25 cm3/g

HOBBEF_clean

AgH18(C2N)6 crystallizes in the monoclinic P2_1/c space group. Ag(1) is bonded in a distorted octahedral geometry to one N(1), one N(2), one N(3), one N(4), one N(5), and one N(6) atom. The Ag(1)-N(1) bond length is 2.55 Å. The Ag(1)-N(2) bond length is 2.52 Å. The Ag(1)-N(3) bond length is 2.53 Å. The Ag(1)-N(4) bond length is 2.49 Å. The Ag(1)-N(5) bond length is 2.42 Å. The Ag(1)-N(6) bond length is 2.31 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a 3-coordinate geometry to one N(1) and two equivalent H(1,2) atoms. The C(1)-N(1) bond length is 1.48 Å. Both C(1)-H(1,2) bond lengths are 0.99 Å. In the second C site, C(2) is bonded in a 3-coordinate geometry to one N(2) and two equivalent H(3,4,5,6) atoms. The C(2)-N(2) bond length is 1.48 Å. Both C(2)-H(3,4,5,6) bond lengths are 0.99 Å. In the third C site, C(3) is bonded in a 3-coordinate geometry to one N(2) and two equivalent H(3,4,5,6) atoms. The C(3)-N(2) bond length is 1.48 Å. Both C(3)-H(3,4,5,6) bond lengths are 0.99 Å. In the fourth C site, C(4) is bonded in a 3-coordinate geometry to one N(3) and two equivalent H(7,8,9,10) atoms. The C(4)-N(3) bond length is 1.47 Å. Both C(4)-H(7,8,9,10) bond lengths are 0.99 Å. In the fifth C site, C(5) is bonded in a 3-coordinate geometry to one N(3) and two equivalent H(7,8,9,10) atoms. The C(5)-N(3) bond length is 1.48 Å. Both C(5)-H(7,8,9,10) bond lengths are 0.99 Å. In the sixth C site, C(6) is bonded in a 3-coordinate geometry to one N(1) and two equivalent H(11,12) atoms. The C(6)-N(1) bond length is 1.47 Å. Both C(6)-H(11,12) bond lengths are 0.99 Å. In the seventh C site, C(7) is bonded in a distorted trigonal non-coplanar geometry to one C(8); one N(1); and two equivalent H(13,14) atoms. The C(7)-C(8) bond length is 1.50 Å. The C(7)-N(1) bond length is 1.46 Å. Both C(7)-H(13,14) bond lengths are 0.99 Å. In the eighth C site, C(8) is bonded in a distorted linear geometry to one C(7) and one N(4) atom. The C(8)-N(4) bond length is 1.14 Å. In the ninth C site, C(9) is bonded in a distorted trigonal non-coplanar geometry to one C(10), one N(2), one H(15), and one H(16) atom. The C(9)-C(10) bond length is 1.49 Å. The C(9)-N(2) bond length is 1.46 Å. The C(9)-H(15) bond length is 0.99 Å. The C(9)-H(16) bond length is 0.99 Å. In the tenth C site, C(10) is bonded in a linear geometry to one C(9) and one N(5) atom. The C(10)-N(5) bond length is 1.13 Å. In the eleventh C site, C(11) is bonded in a 3-coordinate geometry to one C(12); one N(3); and two equivalent H(17,18) atoms. The C(11)-C(12) bond length is 1.48 Å. The C(11)-N(3) bond length is 1.46 Å. Both C(11)-H(17,18) bond lengths are 0.99 Å. In the twelfth C site, C(12) is bonded in a distorted linear geometry to one C(11) and one N(6) atom. The C(12)-N(6) bond length is 1.13 Å. There are six inequivalent N sites. In the first N site, N(5) is bonded in a bent 150 degrees geometry to one Ag(1) and one C(10) atom. In the second N site, N(6) is bonded in a bent 150 degrees geometry to one Ag(1) and one C(12) atom. In the third N site, N(1) is bonded in a distorted trigonal non-coplanar geometry to one Ag(1), one C(1), one C(6), and one C(7) atom. In the fourth N site, N(2) is bonded in a distorted trigonal non-coplanar geometry to one Ag(1), one C(2), one C(3), and one C(9) atom. In the fifth N site, N(3) is bonded in a distorted trigonal non-coplanar geometry to one Ag(1), one C(11), one C(4), and one C(5) atom. In the sixth N site, N(4) is bonded in a distorted bent 150 degrees geometry to one Ag(1) and one C(8) atom. There are eight inequivalent H sites. In the first H site, H(1,2) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(3,4,5,6) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(7,8,9,10) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(11,12) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(13,14) is bonded in a single-bond geometry to one C(7) atom. In the sixth H site, H(15) is bonded in a single-bond geometry to one C(9) atom. In the seventh H site, H(16) is bonded in a single-bond geometry to one C(9) atom. In the eighth H site, H(17,18) is bonded in a single-bond geometry to one C(11) atom. Linkers: 4 N#CCN1CCN(CC#N)CCN(CC#N)CC1. Metal clusters: 4 [Ag]. The MOF has largest included sphere 4.87 A, density 1.31 g/cm3, surface area 4085.90 m2/g, accessible volume 0.24 cm3/g

KIPJUQ_clean

Er4C57H18(O4F3)6 crystallizes in the triclinic P-1 space group. There are four inequivalent Er sites. In the first Er site, Er(1) is bonded in a 5-coordinate geometry to one O(1), one O(13), one O(2), one O(23), and one O(9) atom. The Er(1)-O(1) bond length is 2.37 Å. The Er(1)-O(13) bond length is 2.26 Å. The Er(1)-O(2) bond length is 2.62 Å. The Er(1)-O(23) bond length is 2.26 Å. The Er(1)-O(9) bond length is 2.28 Å. In the second Er site, Er(2) is bonded in a 8-coordinate geometry to one O(10), one O(14), one O(15), one O(16), one O(2), one O(4), and two equivalent O(3) atoms. The Er(2)-O(10) bond length is 2.29 Å. The Er(2)-O(14) bond length is 2.32 Å. The Er(2)-O(15) bond length is 2.44 Å. The Er(2)-O(16) bond length is 2.39 Å. The Er(2)-O(2) bond length is 2.44 Å. The Er(2)-O(4) bond length is 2.39 Å. There is one shorter (2.35 Å) and one longer (2.54 Å) Er(2)-O(3) bond length. In the third Er site, Er(3) is bonded in a 5-coordinate geometry to one O(11), one O(17), one O(21), one O(5), and one O(6) atom. The Er(3)-O(11) bond length is 2.24 Å. The Er(3)-O(17) bond length is 2.29 Å. The Er(3)-O(21) bond length is 2.31 Å. The Er(3)-O(5) bond length is 2.51 Å. The Er(3)-O(6) bond length is 2.42 Å. In the fourth Er site, Er(4) is bonded in a distorted pentagonal pyramidal geometry to one O(18), one O(19), one O(20), one O(22), one O(5), and one O(7) atom. The Er(4)-O(18) bond length is 2.33 Å. The Er(4)-O(19) bond length is 2.40 Å. The Er(4)-O(20) bond length is 2.43 Å. The Er(4)-O(22) bond length is 2.22 Å. The Er(4)-O(5) bond length is 2.39 Å. The Er(4)-O(7) bond length is 2.29 Å. There are fifty-seven inequivalent C sites. In the first C site, C(1) is bonded in a tetrahedral geometry to one C(10), one C(18), one C(19), and one C(2) atom. The C(1)-C(10) bond length is 1.53 Å. The C(1)-C(18) bond length is 1.54 Å. The C(1)-C(19) bond length is 1.56 Å. The C(1)-C(2) bond length is 1.53 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-C(7) bond length is 1.40 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(8) atom. The C(4)-C(5) bond length is 1.41 Å. The C(4)-C(8) bond length is 1.51 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 1.49 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(2) and one H(3) atom. The C(7)-H(3) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(1), and one O(2) atom. The C(8)-O(1) bond length is 1.26 Å. The C(8)-O(2) 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(5), one O(3), and one O(4) atom. The C(9)-O(3) bond length is 1.28 Å. The C(9)-O(4) bond length is 1.25 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(1), one C(11), and one C(15) atom. The C(10)-C(11) bond length is 1.40 Å. The C(10)-C(15) bond length is 1.40 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 1.39 Å. The C(11)-H(4) 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(16) atom. The C(12)-C(13) bond length is 1.39 Å. The C(12)-C(16) bond length is 1.48 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(17) atom. The C(13)-C(14) bond length is 1.40 Å. The C(13)-C(17) 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) and one H(5) atom. The C(14)-H(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(10) and one H(6) atom. The C(15)-H(6) 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(12), one O(5), and one O(6) atom. The C(16)-O(5) bond length is 1.28 Å. The C(16)-O(6) bond length is 1.27 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(7), and one O(8) atom. The C(17)-O(7) bond length is 1.27 Å. The C(17)-O(8) bond length is 1.24 Å. In the eighteenth C site, C(18) is bonded in a trigonal non-coplanar geometry to one C(1), one F(1), one F(2), and one F(3) atom. The C(18)-F(1) bond length is 1.34 Å. The C(18)-F(2) bond length is 1.36 Å. The C(18)-F(3) bond length is 1.32 Å. In the nineteenth C site, C(19) is bonded in a trigonal non-coplanar geometry to one C(1), one F(4), one F(5), and one F(6) atom. The C(19)-F(4) bond length is 1.34 Å. The C(19)-F(5) bond length is 1.33 Å. The C(19)-F(6) bond length is 1.34 Å. In the twentieth C site, C(20) is bonded in a tetrahedral geometry to one C(21), one C(29), one C(37), and one C(38) atom. The C(20)-C(21) bond length is 1.55 Å. The C(20)-C(29) bond length is 1.54 Å. The C(20)-C(37) bond length is 1.56 Å. The C(20)-C(38) bond length is 1.54 Å. In the twenty-first C site, C(21) is bonded in a trigonal planar geometry to one C(20), one C(22), and one C(26) atom. The C(21)-C(22) bond length is 1.39 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(7) atom. The C(22)-C(23) bond length is 1.40 Å. The C(22)-H(7) bond length is 0.93 Å. In the twenty-third C site, C(23) is bonded in a trigonal planar geometry to one C(22), one C(24), and one C(27) atom. The C(23)-C(24) bond length is 1.41 Å. The C(23)-C(27) bond length is 1.50 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(28) atom. The C(24)-C(25) bond length is 1.37 Å. The C(24)-C(28) bond length is 1.51 Å. In the twenty-fifth C site, C(25) is bonded in a distorted single-bond geometry to one C(24) and one H(8) atom. The C(25)-H(8) 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) and one H(9) atom. The C(26)-H(9) bond length is 0.93 Å. In the twenty-seventh C site, C(27) is bonded in a distorted bent 120 degrees geometry to one C(23), one O(10), and one O(9) atom. The C(27)-O(10) bond length is 1.25 Å. The C(27)-O(9) bond length is 1.25 Å. In the twenty-eighth C site, C(28) is bonded in a distorted bent 120 degrees geometry to one C(24), one O(11), and one O(12) atom. The C(28)-O(11) bond length is 1.26 Å. The C(28)-O(12) bond length is 1.26 Å. In the twenty-ninth C site, C(29) is bonded in a trigonal planar geometry to one C(20), one C(30), and one C(34) atom. The C(29)-C(30) bond length is 1.40 Å. The C(29)-C(34) bond length is 1.41 Å. In the thirtieth C site, C(30) is bonded in a distorted single-bond geometry to one C(29), one C(31), and one H(10) atom. The C(30)-C(31) bond length is 1.39 Å. The C(30)-H(10) 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(35) atom. The C(31)-C(32) bond length is 1.40 Å. The C(31)-C(35) bond length is 1.52 Å. In the thirty-second C site, C(32) is bonded in a trigonal planar geometry to one C(31), one C(33), and one C(36) atom. The C(32)-C(33) bond length is 1.39 Å. The C(32)-C(36) bond length is 1.49 Å. In the thirty-third C site, C(33) is bonded in a distorted single-bond geometry to one C(32) and one H(11) atom. The C(33)-H(11) bond length is 0.93 Å. In the thirty-fourth C site, C(34) is bonded in a distorted single-bond geometry to one C(29) and one H(12) atom. The C(34)-H(12) bond length is 0.93 Å. In the thirty-fifth C site, C(35) is bonded in a distorted bent 120 degrees geometry to one C(31), one O(13), and one O(14) atom. The C(35)-O(13) bond length is 1.27 Å. The C(35)-O(14) bond length is 1.25 Å. In the thirty-sixth C site, C(36) is bonded in a distorted bent 120 degrees geometry to one C(32), one O(15), and one O(16) atom. The C(36)-O(15) bond length is 1.27 Å. The C(36)-O(16) bond length is 1.27 Å. In the thirty-seventh C site, C(37) is bonded in a trigonal non-coplanar geometry to one C(20), one F(7), one F(8), and one F(9) atom. The C(37)-F(7) bond length is 1.34 Å. The C(37)-F(8) bond length is 1.33 Å. The C(37)-F(9) bond length is 1.33 Å. In the thirty-eighth C site, C(38) is bonded in a trigonal non-coplanar geometry to one C(20), one F(10), one F(11), and one F(12) atom. The C(38)-F(10) bond length is 1.34 Å. The C(38)-F(11) bond length is 1.33 Å. The C(38)-F(12) bond length is 1.34 Å. In the thirty-ninth C site, C(39) is bonded in a tetrahedral geometry to one C(40), one C(48), one C(56), and one C(57) atom. The C(39)-C(40) bond length is 1.55 Å. The C(39)-C(48) bond length is 1.54 Å. The C(39)-C(56) bond length is 1.54 Å. The C(39)-C(57) bond length is 1.54 Å. In the fortieth C site, C(40) is bonded in a trigonal planar geometry to one C(39), one C(41), and one C(45) atom. The C(40)-C(41) bond length is 1.39 Å. The C(40)-C(45) bond length is 1.39 Å. In the forty-first C site, C(41) is bonded in a distorted single-bond geometry to one C(40), one C(42), and one H(13) atom. The C(41)-C(42) bond length is 1.39 Å. The C(41)-H(13) bond length is 0.93 Å. In the forty-second C site, C(42) is bonded in a trigonal planar geometry to one C(41), one C(43), and one C(46) atom. The C(42)-C(43) bond length is 1.41 Å. The C(42)-C(46) bond length is 1.49 Å. In the forty-third C site, C(43) is bonded in a trigonal planar geometry to one C(42), one C(44), and one C(47) atom. The C(43)-C(44) bond length is 1.39 Å. The C(43)-C(47) bond length is 1.51 Å. In the forty-fourth C site, C(44) is bonded in a distorted single-bond geometry to one C(43) and one H(14) atom. The C(44)-H(14) bond length is 0.93 Å. In the forty-fifth C site, C(45) is bonded in a distorted single-bond geometry to one C(40) and one H(15) atom. The C(45)-H(15) bond length is 0.93 Å. In the forty-sixth C site, C(46) is bonded in a distorted bent 120 degrees geometry to one C(42), one O(17), and one O(18) atom. The C(46)-O(17) bond length is 1.25 Å. The C(46)-O(18) bond length is 1.27 Å. In the forty-seventh C site, C(47) is bonded in a distorted bent 120 degrees geometry to one C(43), one O(19), and one O(20) atom. The C(47)-O(19) bond length is 1.27 Å. The C(47)-O(20) bond length is 1.27 Å. In the forty-eighth C site, C(48) is bonded in a trigonal planar geometry to one C(39), one C(49), and one C(53) atom. The C(48)-C(49) bond length is 1.39 Å. The C(48)-C(53) bond length is 1.40 Å. In the forty-ninth C site, C(49) is bonded in a distorted single-bond geometry to one C(48), one C(50), and one H(16) atom. The C(49)-C(50) bond length is 1.39 Å. The C(49)-H(16) bond length is 0.93 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 1.49 Å. In the fifty-first C site, C(51) is bonded in a trigonal planar geometry to one C(50), one C(52), and one C(55) atom. The C(51)-C(52) bond length is 1.39 Å. The C(51)-C(55) bond length is 1.52 Å. In the fifty-second C site, C(52) is bonded in a distorted single-bond geometry to one C(51) and one H(17) atom. The C(52)-H(17) bond length is 0.93 Å. In the fifty-third C site, C(53) is bonded in a distorted single-bond geometry to one C(48) and one H(18) atom. The C(53)-H(18) bond length is 0.93 Å. In the fifty-fourth C site, C(54) is bonded in a distorted bent 120 degrees geometry to one C(50), one O(21), and one O(22) atom. The C(54)-O(21) bond length is 1.24 Å. The C(54)-O(22) bond length is 1.28 Å. In the fifty-fifth C site, C(55) is bonded in a distorted bent 120 degrees geometry to one C(51), one O(23), and one O(24) atom. The C(55)-O(23) bond length is 1.25 Å. The C(55)-O(24) bond length is 1.27 Å. In the fifty-sixth C site, C(56) is bonded in a trigonal non-coplanar geometry to one C(39), one F(13), one F(14), and one F(15) atom. The C(56)-F(13) bond length is 1.33 Å. The C(56)-F(14) bond length is 1.34 Å. The C(56)-F(15) bond length is 1.33 Å. In the fifty-seventh C site, C(57) is bonded in a trigonal non-coplanar geometry to one C(39), one F(16), one F(17), and one F(18) atom. The C(57)-F(16) bond length is 1.34 Å. The C(57)-F(17) bond length is 1.34 Å. The C(57)-F(18) bond length is 1.33 Å. There are eighteen 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(11) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(14) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(15) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(22) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(25) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(26) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(30) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(33) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(34) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(41) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(44) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(45) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(49) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(52) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(53) atom. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Er(1) and one C(8) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Er(1), one Er(2), and one C(8) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Er(2) and one C(9) atom. In the fourth O site, O(4) is bonded in a distorted L-shaped geometry to one Er(2) and one C(9) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Er(3), one Er(4), and one C(16) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Er(3) and one C(16) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Er(4) and one C(17) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one C(17) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Er(1) and one C(27) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Er(2) and one C(27) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Er(3) and one C(28) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one C(28) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Er(1) and one C(35) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Er(2) and one C(35) atom. In the fifteenth O site, O(15) is bonded in a distorted L-shaped geometry to one Er(2) and one C(36) atom. In the sixteenth O site, O(16) is bonded in a distorted L-shaped geometry to one Er(2) and one C(36) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Er(3) and one C(46) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 120 degrees geometry to one Er(4) and one C(46) atom. In the nineteenth O site, O(19) is bonded in a distorted L-shaped geometry to one Er(4) and one C(47) atom. In the twentieth O site, O(20) is bonded in a distorted single-bond geometry to one Er(4) and one C(47) atom. In the twenty-first O site, O(21) is bonded in a distorted single-bond geometry to one Er(3) and one C(54) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Er(4) and one C(54) atom. In the twenty-third O site, O(23) is bonded in a distorted bent 150 degrees geometry to one Er(1) and one C(55) atom. In the twenty-fourth O site, O(24) is bonded in a single-bond geometry to one C(55) atom. There are eighteen inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one C(18) atom. In the second F site, F(2) is bonded in a single-bond geometry to one C(18) atom. In the third F site, F(3) is bonded in a single-bond geometry to one C(18) atom. In the fourth F site, F(4) is bonded in a single-bond geometry to one C(19) atom. In the fifth F site, F(5) is bonded in a single-bond geometry to one C(19) atom. In the sixth F site, F(6) is bonded in a single-bond geometry to one C(19) atom. In the seventh F site, F(7) is bonded in a single-bond geometry to one C(37) atom. In the eighth F site, F(8) is bonded in a single-bond geometry to one C(37) atom. In the ninth F site, F(9) is bonded in a single-bond geometry to one C(37) atom. In the tenth F site, F(10) is bonded in a single-bond geometry to one C(38) atom. In the eleventh F site, F(11) is bonded in a single-bond geometry to one C(38) atom. In the twelfth F site, F(12) is bonded in a single-bond geometry to one C(38) atom. In the thirteenth F site, F(13) is bonded in a single-bond geometry to one C(56) atom. In the fourteenth F site, F(14) is bonded in a single-bond geometry to one C(56) atom. In the fifteenth F site, F(15) is bonded in a single-bond geometry to one C(56) atom. In the sixteenth F site, F(16) is bonded in a single-bond geometry to one C(57) atom. In the seventeenth F site, F(17) is bonded in a single-bond geometry to one C(57) atom. In the eighteenth F site, F(18) is bonded in a single-bond geometry to one C(57) atom. Linkers: 6 [O]C(=O)c1ccc(C(c2ccc(C([O])=O)c(C([O])=O)c2)(C(F)(F)F)C(F)(F)F)cc1C([O])=O. Metal clusters: 1 O=[C]O[Er]12O[C]O[Er]3(O[C]=O)(O[C]O1)(O[C]O2)O[C]O[Er]12(O[C]=O)(O[C]O[Er](O[C]=O)(O[C]O1)O[C]O2)O[C]O3 ,2 O=[C]O[Er]12O[C]O[Er]3(O[C]=O)(O[C]O1)(O[C]O2)O[C]O3. The MOF has largest included sphere 7.29 A, density 1.84 g/cm3, surface area 2828.51 m2/g, accessible volume 0.23 cm3/g

XEGJOK_clean

GdC21H6(NO3)6 crystallizes in the monoclinic C2/c space group. Gd(1) is bonded in a 7-coordinate geometry to one O(1), one O(14), one O(2), one O(3), one O(4), and two equivalent O(13) atoms. The Gd(1)-O(1) bond length is 2.36 Å. The Gd(1)-O(14) bond length is 2.46 Å. The Gd(1)-O(2) bond length is 2.41 Å. The Gd(1)-O(3) bond length is 2.49 Å. The Gd(1)-O(4) bond length is 2.45 Å. There is one shorter (2.35 Å) and one longer (2.72 Å) Gd(1)-O(13) 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 1.52 Å. The C(1)-O(1) bond length is 1.23 Å. The C(1)-O(2) bond length is 1.28 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.37 Å. The C(2)-C(7) bond length is 1.37 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 H(1) atom. The C(3)-C(4) bond length is 1.35 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(3), one C(5), and one N(1) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-N(1) bond length is 1.43 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(8) atom. The C(5)-C(6) bond length is 1.37 Å. The C(5)-C(8) bond length is 1.52 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(2) atom. The C(6)-C(7) bond length is 1.41 Å. The C(6)-N(2) bond length is 1.48 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(2), one C(6), and one H(2) atom. The C(7)-H(2) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(13), one C(5), and one C(9) atom. The C(8)-C(13) bond length is 1.39 Å. The C(8)-C(9) bond length is 1.39 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(10), one C(8), and one N(3) atom. The C(9)-C(10) bond length is 1.36 Å. The C(9)-N(3) bond length is 1.48 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(11), one C(9), and one H(3) atom. The C(10)-C(11) bond length is 1.37 Å. The C(10)-H(3) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(14) atom. The C(11)-C(12) bond length is 1.35 Å. The C(11)-C(14) bond length is 1.52 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(11), one C(13), and one H(4) atom. The C(12)-C(13) bond length is 1.39 Å. The C(12)-H(4) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(12), one C(8), and one N(4) atom. The C(13)-N(4) bond length is 1.45 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 1.26 Å. The C(14)-O(4) bond length is 1.24 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(16), one O(13), and one O(14) atom. The C(15)-C(16) bond length is 1.52 Å. The C(15)-O(13) bond length is 1.26 Å. The C(15)-O(14) bond length is 1.21 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 1.39 Å. In the seventeenth C site, C(17) is bonded in a distorted trigonal planar geometry to one C(16), one C(18), and one H(5) atom. The C(17)-C(18) bond length is 1.39 Å. The C(17)-H(5) bond length is 0.93 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(5) atom. The C(18)-C(19) bond length is 1.38 Å. The C(18)-N(5) bond length is 1.41 Å. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one C(18), one C(19), and one C(20) atom. The C(19)-C(19) bond length is 1.54 Å. The C(19)-C(20) bond length is 1.40 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 N(6) atom. The C(20)-C(21) bond length is 1.39 Å. The C(20)-N(6) bond length is 1.43 Å. In the twenty-first C site, C(21) is bonded in a distorted trigonal planar geometry to one C(16), one C(20), and one H(6) atom. The C(21)-H(6) bond length is 0.93 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one C(4), one O(5), and one O(6) atom. The N(1)-O(5) bond length is 1.19 Å. The N(1)-O(6) bond length is 1.19 Å. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(6), one O(7), and one O(8) atom. The N(2)-O(7) bond length is 1.29 Å. The N(2)-O(8) bond length is 1.13 Å. In the third N site, N(3) is bonded in a trigonal planar geometry to one C(9), one O(10), and one O(9) atom. The N(3)-O(10) bond length is 1.18 Å. The N(3)-O(9) bond length is 1.20 Å. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one C(13), one O(11), and one O(12) atom. The N(4)-O(11) bond length is 1.22 Å. The N(4)-O(12) bond length is 1.25 Å. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one C(18), one O(15), and one O(16) atom. The N(5)-O(15) bond length is 1.17 Å. The N(5)-O(16) bond length is 1.20 Å. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one C(20), one O(17), and one O(18) atom. The N(6)-O(17) bond length is 1.18 Å. The N(6)-O(18) 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(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(10) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(12) atom. 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(21) atom. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Gd(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Gd(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Gd(1) and one C(14) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Gd(1) and one C(14) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one N(1) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one N(1) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one N(2) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one N(2) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one N(3) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one N(3) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one N(4) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one N(4) atom. In the thirteenth O site, O(13) is bonded in a 1-coordinate geometry to two equivalent Gd(1) and one C(15) atom. In the fourteenth O site, O(14) is bonded in a distorted water-like geometry to one Gd(1) and one C(15) atom. In the fifteenth O site, O(15) is bonded in a single-bond geometry to one N(5) atom. In the sixteenth O site, O(16) is bonded in a single-bond geometry to one N(5) atom. In the seventeenth O site, O(17) is bonded in a single-bond geometry to one N(6) atom. In the eighteenth O site, O(18) is bonded in a single-bond geometry to one N(6) atom. Linkers: 6 [O]C(=O)c1cc([N+](=O)[O-])c(-c2c([N+](=O)[O-])cc(C([O])=O)cc2[N+](=O)[O-])c([N+](=O)[O-])c1. Metal clusters: 2 [C]1O[Gd]234(O1)O[C]O[Gd]1(O[C]O1)(O[C]O2)(O[C]O3)O[C]O4. RCSR code: pcu. The MOF has largest included sphere 8.04 A, density 1.07 g/cm3, surface area 3576.96 m2/g, accessible volume 0.55 cm3/g

WUYWUK_clean

Co3H60(C11O3)8 is Indium structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one Co3H60(C11O3)8 cluster. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom. The Co(1)-O(2) bond length is 2.11 Å. The Co(1)-O(3) bond length is 2.23 Å. The Co(1)-O(4) bond length is 2.33 Å. The Co(1)-O(5) bond length is 2.35 Å. The Co(1)-O(6) bond length is 2.16 Å. The Co(1)-O(7) bond length is 2.10 Å. In the second Co site, Co(2) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(8) atoms. Both Co(2)-O(1) bond lengths are 2.07 Å. Both Co(2)-O(3) bond lengths are 2.26 Å. Both Co(2)-O(8) bond lengths are 2.15 Å. There are forty-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(3), and one O(4) atom. The C(1)-C(2) bond length is 1.47 Å. The C(1)-O(3) bond length is 1.32 Å. The C(1)-O(4) bond length is 1.26 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-C(7) bond length is 1.43 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 1.39 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(8) atom. The C(5)-C(6) bond length is 1.37 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) atom. The C(6)-H(3) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(2) and one H(4) atom. The C(7)-H(4) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(13), one C(5), and one C(9) atom. The C(8)-C(13) bond length is 1.38 Å. The C(8)-C(9) bond length is 1.38 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 1.40 Å. The C(9)-H(5) 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(20), and one C(9) atom. The C(10)-C(11) bond length is 1.34 Å. The C(10)-C(20) bond length is 1.52 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 O(10) atom. The C(11)-C(12) bond length is 1.42 Å. The C(11)-O(10) bond length is 1.41 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(33) atom. The C(12)-C(13) bond length is 1.37 Å. The C(12)-C(33) bond length is 1.51 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(12), one C(8), and one O(9) atom. The C(13)-O(9) bond length is 1.40 Å. In the fourteenth C site, C(14) is bonded in a tetrahedral geometry to one H(7); two equivalent H(6,8); and one O(9) atom. The C(14)-H(7) bond length is 0.96 Å. Both C(14)-H(6,8) bond lengths are 0.96 Å. The C(14)-O(9) bond length is 1.51 Å. In the fifteenth C site, C(15) is bonded in a tetrahedral geometry to three equivalent H(9,10,11) and one O(10) atom. All C(15)-H(9,10,11) bond lengths are 0.96 Å. The C(15)-O(10) bond length is 1.50 Å. In the sixteenth C site, C(16) is bonded in a bent 120 degrees geometry to one C(17), one O(5), and one O(6) atom. The C(16)-C(17) bond length is 1.45 Å. The C(16)-O(5) bond length is 1.26 Å. The C(16)-O(6) bond length is 1.27 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(22) atom. The C(17)-C(18) bond length is 1.37 Å. The C(17)-C(22) bond length is 1.45 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(17) and one H(12) atom. The C(18)-H(12) bond length is 0.93 Å. In the nineteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(20) and one H(13) atom. The C(19)-C(20) bond length is 1.39 Å. The C(19)-H(13) bond length is 0.93 Å. In the twentieth C site, C(20) is bonded in a trigonal planar geometry to one C(10), one C(19), and one C(21) atom. The C(20)-C(21) bond length is 1.42 Å. In the twenty-first C site, C(21) is bonded in a single-bond geometry to one C(20) and one H(14) atom. The C(21)-H(14) bond length is 0.93 Å. In the twenty-second C site, C(22) is bonded in a distorted single-bond geometry to one C(17) and one H(15) atom. The C(22)-H(15) 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(1), and one O(2) atom. The C(23)-C(24) bond length is 1.52 Å. The C(23)-O(1) bond length is 1.20 Å. The C(23)-O(2) bond length is 1.38 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(29) atom. The C(24)-C(25) bond length is 1.40 Å. The C(24)-C(29) bond length is 1.42 Å. In the twenty-fifth C site, C(25) is bonded in a distorted single-bond geometry to one C(24) and one H(16) atom. The C(25)-H(16) 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(27) and one H(17) atom. The C(26)-C(27) bond length is 1.45 Å. The C(26)-H(17) bond length is 0.93 Å. In the twenty-seventh C site, C(27) is bonded in a trigonal planar geometry to one C(26), one C(28), and one C(30) atom. The C(27)-C(28) bond length is 1.41 Å. The C(27)-C(30) bond length is 1.49 Å. In the twenty-eighth C site, C(28) is bonded in a distorted single-bond geometry to one C(27) and one H(18) atom. The C(28)-H(18) bond length is 0.93 Å. In the twenty-ninth C site, C(29) is bonded in a distorted single-bond geometry to one C(24) and one H(19) atom. The C(29)-H(19) bond length is 0.93 Å. In the thirtieth C site, C(30) is bonded in a trigonal planar geometry to one C(27), one C(31), and one C(36) atom. The C(30)-C(31) bond length is 1.44 Å. The C(30)-C(36) bond length is 1.35 Å. In the thirty-first C site, C(31) is bonded in a single-bond geometry to one C(30), one C(33), and one O(12) atom. The C(31)-C(33) bond length is 1.40 Å. The C(31)-O(12) bond length is 1.37 Å. In the thirty-second C site, C(32) is bonded in a tetrahedral geometry to one H(21); two equivalent H(20,22); and one O(12) atom. The C(32)-H(21) bond length is 0.96 Å. Both C(32)-H(20,22) bond lengths are 0.96 Å. The C(32)-O(12) bond length is 1.44 Å. In the thirty-third C site, C(33) is bonded in a trigonal planar geometry to one C(12), one C(31), and one C(34) atom. The C(33)-C(34) bond length is 1.38 Å. In the thirty-fourth C site, C(34) is bonded in a distorted single-bond geometry to one C(33), one C(35), and one O(11) atom. The C(34)-C(35) bond length is 1.40 Å. The C(34)-O(11) bond length is 1.37 Å. In the thirty-fifth C site, C(35) is bonded in a trigonal planar geometry to one C(34), one C(36), and one C(38) atom. The C(35)-C(36) bond length is 1.38 Å. The C(35)-C(38) bond length is 1.47 Å. In the thirty-sixth C site, C(36) is bonded in a distorted single-bond geometry to one C(30), one C(35), and one H(23) atom. The C(36)-H(23) bond length is 0.93 Å. In the thirty-seventh C site, C(37) is bonded in a tetrahedral geometry to one H(24), one H(25), one H(26), and one O(11) atom. The C(37)-H(24) bond length is 0.96 Å. The C(37)-H(25) bond length is 0.96 Å. The C(37)-H(26) bond length is 0.96 Å. The C(37)-O(11) bond length is 1.47 Å. In the thirty-eighth C site, C(38) is bonded in a trigonal planar geometry to one C(35), one C(39), and one C(43) atom. The C(38)-C(39) bond length is 1.46 Å. The C(38)-C(43) bond length is 1.29 Å. In the thirty-ninth C site, C(39) is bonded in a distorted single-bond geometry to one C(38), one C(40), and one H(27) atom. The C(39)-C(40) bond length is 1.38 Å. The C(39)-H(27) bond length is 0.93 Å. In the fortieth C site, C(40) is bonded in a distorted trigonal planar geometry to one C(39), one C(41), and one H(28) atom. The C(40)-C(41) bond length is 1.32 Å. The C(40)-H(28) bond length is 0.93 Å. In the forty-first C site, C(41) is bonded in a trigonal planar geometry to one C(40), one C(42), and one C(44) atom. The C(41)-C(42) bond length is 1.32 Å. The C(41)-C(44) bond length is 1.48 Å. In the forty-second C site, C(42) is bonded in a distorted single-bond geometry to one C(41) and one H(29) atom. The C(42)-H(29) bond length is 0.93 Å. In the forty-third C site, C(43) is bonded in a distorted single-bond geometry to one C(38) and one H(30) atom. The C(43)-H(30) bond length is 0.93 Å. In the forty-fourth C site, C(44) is bonded in a distorted bent 120 degrees geometry to one C(41), one O(7), and one O(8) atom. The C(44)-O(7) bond length is 1.23 Å. The C(44)-O(8) bond length is 1.28 Å. There are twenty-six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(6,8) 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(14) atom. In the eighth H site, H(9,10,11) is bonded in a single-bond geometry to one C(15) atom. In the ninth H site, H(12) is bonded in a single-bond geometry to one C(18) atom. In the tenth H site, H(13) is bonded in a single-bond geometry to one C(19) atom. In the eleventh H site, H(14) is bonded in a single-bond geometry to one C(21) atom. In the twelfth H site, H(15) is bonded in a single-bond geometry to one C(22) atom. In the thirteenth H site, H(16) is bonded in a single-bond geometry to one C(25) atom. In the fourteenth H site, H(17) is bonded in a single-bond geometry to one C(26) atom. In the fifteenth H site, H(18) is bonded in a single-bond geometry to one C(28) atom. In the sixteenth H site, H(19) is bonded in a single-bond geometry to one C(29) atom. In the seventeenth H site, H(20,22) is bonded in a single-bond geometry to one C(32) atom. In the eighteenth H site, H(21) is bonded in a single-bond geometry to one C(32) atom. In the nineteenth H site, H(23) is bonded in a single-bond geometry to one C(36) atom. In the twentieth H site, H(24) is bonded in a single-bond geometry to one C(37) atom. In the twenty-first H site, H(25) is bonded in a single-bond geometry to one C(37) atom. In the twenty-second H site, H(26) is bonded in a single-bond geometry to one C(37) atom. In the twenty-third H site, H(27) is bonded in a single-bond geometry to one C(39) atom. In the twenty-fourth H site, H(28) is bonded in a single-bond geometry to one C(40) atom. In the twenty-fifth H site, H(29) is bonded in a single-bond geometry to one C(42) atom. In the twenty-sixth H site, H(30) is bonded in a single-bond geometry to one C(43) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Co(2) and one C(23) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Co(1) and one C(23) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Co(1), one Co(2), and one C(1) atom. In the fourth O site, O(4) is bonded in an L-shaped geometry to one Co(1) and one C(1) atom. In the fifth O site, O(5) is bonded in a distorted L-shaped geometry to one Co(1) and one C(16) atom. In the sixth O site, O(6) is bonded in an L-shaped geometry to one Co(1) and one C(16) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Co(1) and one C(44) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Co(2) and one C(44) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one C(13) and one C(14) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one C(11) and one C(15) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one C(34) and one C(37) atom. In the twelfth O site, O(12) is bonded in a water-like geometry to one C(31) and one C(32) atom. Linkers: 2 COc1c(-c2ccc(C([O])=O)cc2)cc(-c2ccc(C([O])=O)cc2)c(OC)c1-c1c(OC)c(-c2ccc(C([O])=O)cc2)cc(-c2ccc(C([O])=O)cc2)c1OC. Metal clusters: 1 [C]1O[Co]2(O[C]O[Co]34(O1)(O[C]O3)O[C]O4)O[C]O[Co]13(O[C]O2)(O[C]O1)O[C]O3. RCSR code: flu. The MOF has largest included sphere 8.79 A, density 0.74 g/cm3, surface area 4607.57 m2/g, accessible volume 0.77 cm3/g

HAWWOT_clean

Nd2C18H6(SO4)3 crystallizes in the monoclinic P2/c space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 7-coordinate geometry to one O(10), one O(2), one O(5), one O(6), one O(9), and two equivalent O(1) atoms. The Nd(1)-O(10) bond length is 2.45 Å. The Nd(1)-O(2) bond length is 2.51 Å. The Nd(1)-O(5) bond length is 2.61 Å. The Nd(1)-O(6) bond length is 2.50 Å. The Nd(1)-O(9) bond length is 2.44 Å. There is one shorter (2.42 Å) and one longer (2.81 Å) Nd(1)-O(1) bond length. In the second Nd site, Nd(2) is bonded in a 7-coordinate geometry to one O(11), one O(3), one O(4), one O(7), one O(8), and two equivalent O(12) atoms. The Nd(2)-O(11) bond length is 2.48 Å. The Nd(2)-O(3) bond length is 2.43 Å. The Nd(2)-O(4) bond length is 2.43 Å. The Nd(2)-O(7) bond length is 2.55 Å. The Nd(2)-O(8) bond length is 2.56 Å. There is one shorter (2.43 Å) and one longer (2.85 Å) Nd(2)-O(12) bond length. 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(5), and one S(1) atom. The C(1)-C(2) bond length is 1.37 Å. The C(1)-C(5) bond length is 1.47 Å. The C(1)-S(1) bond length is 1.69 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(6), and one S(1) atom. The C(4)-C(6) bond length is 1.47 Å. The C(4)-S(1) bond length is 1.70 Å. In the fifth C site, C(5) is bonded in a bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(5)-O(1) bond length is 1.27 Å. The C(5)-O(2) bond length is 1.22 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(3), and one O(4) atom. The C(6)-O(3) bond length is 1.25 Å. The C(6)-O(4) bond length is 1.24 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(11), one C(8), and one S(2) atom. The C(7)-C(11) bond length is 1.48 Å. The C(7)-C(8) bond length is 1.34 Å. The C(7)-S(2) bond length is 1.71 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(7) and one H(3) atom. The C(8)-H(3) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(10) 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 tenth C site, C(10) is bonded in a trigonal planar geometry to one C(12), one C(9), and one S(2) atom. The C(10)-C(12) bond length is 1.47 Å. The C(10)-S(2) bond length is 1.70 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(5), and one O(6) atom. The C(11)-O(5) bond length is 1.24 Å. The C(11)-O(6) bond length is 1.26 Å. In the twelfth C site, C(12) is bonded in a bent 120 degrees geometry to one C(10), one O(7), and one O(8) atom. The C(12)-O(7) bond length is 1.27 Å. The C(12)-O(8) bond length is 1.24 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(14), one C(17), and one S(3) atom. The C(13)-C(14) bond length is 1.36 Å. The C(13)-C(17) bond length is 1.49 Å. The C(13)-S(3) bond length is 1.72 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13) and one H(5) atom. The C(14)-H(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 1.37 Å. The C(15)-H(6) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a trigonal planar geometry to one C(15), one C(18), and one S(3) atom. The C(16)-C(18) bond length is 1.48 Å. The C(16)-S(3) bond length is 1.72 Å. In the seventeenth C site, C(17) is bonded in a bent 120 degrees geometry to one C(13), 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 1.24 Å. In the eighteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(16), 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 1.26 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(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(14) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(15) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in an L-shaped geometry to one C(1) and one C(4) atom. In the second S site, S(2) is bonded in an L-shaped geometry to one C(10) and one C(7) atom. In the third S site, S(3) is bonded in an L-shaped geometry to one C(13) and one C(16) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Nd(1) and one C(5) atom. In the second O site, O(2) is bonded in a water-like geometry to one Nd(1) and one C(5) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Nd(2) and one C(6) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Nd(2) and one C(6) atom. In the fifth O site, O(5) is bonded in a distorted L-shaped geometry to one Nd(1) and one C(11) atom. In the sixth O site, O(6) is bonded in a distorted L-shaped geometry to one Nd(1) and one C(11) atom. In the seventh O site, O(7) is bonded in a distorted L-shaped geometry to one Nd(2) and one C(12) atom. In the eighth O site, O(8) is bonded in a distorted L-shaped geometry to one Nd(2) and one C(12) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Nd(1) and one C(17) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Nd(1) and one C(17) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Nd(2) and one C(18) atom. In the twelfth O site, O(12) is bonded in a 2-coordinate geometry to two equivalent Nd(2) and one C(18) atom. Linkers: 12 [O]C(=O)c1ccc(C([O])=O)s1. Metal clusters: 4 [C]1O[Nd]234(O1)O[C]O[Nd]1(O[C]O1)(O[C]O2)(O[C]O3)O[C]O4. RCSR code: rob. The MOF has largest included sphere 7.06 A, density 1.02 g/cm3, surface area 3032.05 m2/g, accessible volume 0.73 cm3/g

RAVDEZ_clean

EuC17H8O8 crystallizes in the monoclinic P2_1/c space group. Eu(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 Eu(1)-O(1) bond length is 2.62 Å. The Eu(1)-O(2) bond length is 2.52 Å. The Eu(1)-O(3) bond length is 2.32 Å. The Eu(1)-O(4) bond length is 2.36 Å. The Eu(1)-O(5) bond length is 2.41 Å. The Eu(1)-O(6) bond length is 2.35 Å. The Eu(1)-O(7) bond length is 2.49 Å. The Eu(1)-O(8) bond length is 2.58 Å. There are seventeen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(14), one C(2), and one C(6) atom. The C(1)-C(14) bond length is 1.51 Å. The C(1)-C(2) bond length is 1.40 Å. The C(1)-C(6) bond length is 1.39 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 1.41 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(15), one C(2), and one C(4) atom. The C(3)-C(15) bond length is 1.51 Å. The C(3)-C(4) bond length is 1.40 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(7) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-C(7) bond length is 1.50 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 0.95 Å. In the seventh C site, C(7) is bonded in a water-like geometry to one C(5), one C(8), one H(7), and one H(8) atom. The C(7)-C(8) bond length is 1.50 Å. The C(7)-H(7) bond length is 0.97 Å. The C(7)-H(8) bond length is 0.97 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(13), one C(7), and one C(9) atom. The C(8)-C(13) bond length is 1.39 Å. The C(8)-C(9) bond length is 1.39 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(10), one C(8), and one H(4) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-H(4) bond length is 0.95 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 1.40 Å. The C(10)-C(16) bond length is 1.50 Å. In the eleventh C site, C(11) is bonded in a single-bond geometry to one C(10), one C(12), and one H(5) atom. The C(11)-C(12) bond length is 1.40 Å. The C(11)-H(5) 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 1.40 Å. The C(12)-C(17) bond length is 1.51 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(12), one C(8), and one H(6) atom. The C(13)-H(6) bond length is 0.95 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(14)-O(1) bond length is 1.27 Å. The C(14)-O(2) bond length is 1.25 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(3), and one O(4) atom. The C(15)-O(3) bond length is 1.23 Å. The C(15)-O(4) bond length is 1.25 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(10), 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 1.25 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(12), one O(7), and one O(8) atom. The C(17)-O(7) bond length is 1.27 Å. The C(17)-O(8) bond length is 1.26 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(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(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(7) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(7) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Eu(1) and one C(14) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Eu(1) and one C(14) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Eu(1) and one C(15) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Eu(1) and one C(15) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Eu(1) and one C(16) atom. In the sixth O site, O(6) is bonded in a linear geometry to one Eu(1) and one C(16) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Eu(1) and one C(17) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Eu(1) and one C(17) atom. Linkers: 4 [O]C(=O)c1cc(Cc2cc(C([O])=O)cc(C([O])=O)c2)cc(C([O])=O)c1. Metal clusters: 4 [Eu]. The MOF has largest included sphere 4.62 A, density 1.79 g/cm3, surface area 3064.30 m2/g, accessible volume 0.20 cm3/g

MEJZIM_clean

Ce3C27P3H29(NO7)3(CH2)6(CH)3CHO2 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, twelve 02329_fluka molecules, two formic acid molecules, and one Ce3C27P3H29(NO7)3 cluster. In the Ce3C27P3H29(NO7)3 cluster, there are three inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 9-coordinate geometry to one O(1), one O(10), one O(11), one O(18), one O(19), one O(2), one O(22), one O(23), and one O(7) atom. The Ce(1)-O(1) bond length is 2.57 Å. The Ce(1)-O(10) bond length is 2.48 Å. The Ce(1)-O(11) bond length is 2.48 Å. The Ce(1)-O(18) bond length is 2.63 Å. The Ce(1)-O(19) bond length is 2.62 Å. The Ce(1)-O(2) bond length is 2.61 Å. The Ce(1)-O(22) bond length is 2.61 Å. The Ce(1)-O(23) bond length is 2.54 Å. The Ce(1)-O(7) bond length is 2.42 Å. In the second Ce site, Ce(2) is bonded in a 9-coordinate geometry to one O(13), one O(16), one O(17), one O(2), one O(20), one O(21), one O(5), one O(6), and one O(7) atom. The Ce(2)-O(13) bond length is 2.49 Å. The Ce(2)-O(16) bond length is 2.66 Å. The Ce(2)-O(17) bond length is 2.57 Å. The Ce(2)-O(2) bond length is 2.41 Å. The Ce(2)-O(20) bond length is 2.54 Å. The Ce(2)-O(21) bond length is 2.56 Å. The Ce(2)-O(5) bond length is 2.49 Å. The Ce(2)-O(6) bond length is 2.55 Å. The Ce(2)-O(7) bond length is 2.61 Å. In the third Ce site, Ce(3) is bonded in a 7-coordinate geometry to one O(11), one O(12), one O(13), one O(3), one O(4), one O(8), and one O(9) atom. The Ce(3)-O(11) bond length is 2.62 Å. The Ce(3)-O(12) bond length is 2.37 Å. The Ce(3)-O(13) bond length is 2.62 Å. The Ce(3)-O(3) bond length is 2.50 Å. The Ce(3)-O(4) bond length is 2.52 Å. The Ce(3)-O(8) bond length is 2.47 Å. The Ce(3)-O(9) bond length is 2.52 Å. There are twenty-seven inequivalent C sites. In the first C site, C(27) is bonded in a distorted single-bond geometry to one C(26) and one H(40) atom. The C(27)-C(26) bond length is 1.37 Å. The C(27)-H(40) bond length is 0.93 Å. In the second C site, C(28) is bonded in a distorted single-bond geometry to one C(23) and one H(41) atom. The C(28)-C(23) bond length is 1.40 Å. The C(28)-H(41) bond length is 0.93 Å. In the third C site, C(29) is bonded in a bent 120 degrees geometry to one C(26), one O(18), and one O(19) atom. The C(29)-C(26) bond length is 1.53 Å. The C(29)-O(18) bond length is 1.25 Å. The C(29)-O(19) bond length is 1.28 Å. In the fourth C site, C(30) is bonded in a distorted bent 120 degrees geometry to one C(31), one O(20), and one O(21) atom. The C(30)-C(31) bond length is 1.48 Å. The C(30)-O(20) bond length is 1.27 Å. The C(30)-O(21) bond length is 1.25 Å. In the fifth 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 1.39 Å. The C(31)-C(36) bond length is 1.41 Å. In the sixth C site, C(32) is bonded in a distorted single-bond geometry to one C(31) and one H(42) atom. The C(32)-H(42) bond length is 0.93 Å. In the seventh C site, C(33) is bonded in a distorted single-bond geometry to one C(34) and one H(43,44) atom. The C(33)-C(34) bond length is 1.42 Å. The C(33)-H(43,44) bond length is 0.93 Å. In the eighth C site, C(35) is bonded in a distorted single-bond geometry to one C(34) and one H(43,44) atom. The C(35)-C(34) bond length is 1.38 Å. The C(35)-H(43,44) bond length is 0.93 Å. In the ninth C site, C(37) is bonded in a bent 120 degrees geometry to one C(34), one O(22), and one O(23) atom. The C(37)-C(34) bond length is 1.48 Å. The C(37)-O(22) bond length is 1.27 Å. The C(37)-O(23) bond length is 1.25 Å. In the tenth C site, C(34) is bonded in a trigonal planar geometry to one C(33), one C(35), and one C(37) atom. In the eleventh C site, C(36) is bonded in a distorted single-bond geometry to one C(31) and one H(45) atom. The C(36)-H(45) bond length is 0.93 Å. In the twelfth C site, C(1) is bonded in a distorted tetrahedral geometry to one P(1); one N(1); and two equivalent H(5,6) atoms. The C(1)-P(1) bond length is 1.82 Å. The C(1)-N(1) bond length is 1.50 Å. Both C(1)-H(5,6) bond lengths are 0.97 Å. In the thirteenth C site, C(2) is bonded in a 3-coordinate geometry to one N(1) and two equivalent H(7,8,14,15) atoms. The C(2)-N(1) bond length is 1.46 Å. Both C(2)-H(7,8,14,15) bond lengths are 0.97 Å. In the fourteenth C site, C(6) is bonded in a 3-coordinate geometry to one N(1) and two equivalent H(7,8,14,15) atoms. The C(6)-N(1) bond length is 1.49 Å. Both C(6)-H(7,8,14,15) bond lengths are 0.97 Å. In the fifteenth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one O(4) and one O(5) atom. The C(7)-O(4) bond length is 1.25 Å. The C(7)-O(5) bond length is 1.26 Å. In the sixteenth C site, C(8) is bonded in a distorted tetrahedral geometry to one P(2); one N(2); and two equivalent H(16,17) atoms. The C(8)-P(2) bond length is 1.83 Å. The C(8)-N(2) bond length is 1.50 Å. Both C(8)-H(16,17) bond lengths are 0.97 Å. In the seventeenth C site, C(9) is bonded in a 3-coordinate geometry to one N(2) and two equivalent H(18,19) atoms. The C(9)-N(2) bond length is 1.48 Å. Both C(9)-H(18,19) bond lengths are 0.97 Å. In the eighteenth C site, C(13) is bonded in a 3-coordinate geometry to one N(2) and two equivalent H(25,26) atoms. The C(13)-N(2) bond length is 1.49 Å. Both C(13)-H(25,26) bond lengths are 0.97 Å. In the nineteenth 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 1.27 Å. The C(14)-O(9) bond length is 1.25 Å. In the twentieth C site, C(15) is bonded in a distorted tetrahedral geometry to one P(3); one N(3); and two equivalent H(27,28) atoms. The C(15)-P(3) bond length is 1.84 Å. The C(15)-N(3) bond length is 1.50 Å. Both C(15)-H(27,28) bond lengths are 0.97 Å. In the twenty-first C site, C(16) is bonded in a 3-coordinate geometry to one N(3) and two equivalent H(29,30,36,37) atoms. The C(16)-N(3) bond length is 1.50 Å. Both C(16)-H(29,30,36,37) bond lengths are 0.97 Å. In the twenty-second C site, C(20) is bonded in a 3-coordinate geometry to one N(3) and two equivalent H(29,30,36,37) atoms. The C(20)-N(3) bond length is 1.49 Å. Both C(20)-H(29,30,36,37) bond lengths are 0.97 Å. In the twenty-third C site, C(22) is bonded in a distorted bent 120 degrees geometry to one C(23), one O(16), and one O(17) atom. The C(22)-C(23) bond length is 1.51 Å. The C(22)-O(16) bond length is 1.24 Å. The C(22)-O(17) bond length is 1.25 Å. In the twenty-fourth C site, C(23) is bonded in a trigonal planar geometry to one C(22), one C(24), and one C(28) atom. The C(23)-C(24) bond length is 1.37 Å. In the twenty-fifth C site, C(24) is bonded in a distorted single-bond geometry to one C(23) and one H(38) atom. The C(24)-H(38) 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(39) atom. The C(25)-C(26) bond length is 1.35 Å. The C(25)-H(39) 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(29) atom. There are three inequivalent P sites. In the first P site, P(1) is bonded to one C(1), one O(1), one O(2), and one O(3) atom to form distorted PCO3 tetrahedra that share a cornercorner with one N(1)HC3 tetrahedra. The P(1)-O(1) bond length is 1.53 Å. The P(1)-O(2) bond length is 1.52 Å. The P(1)-O(3) bond length is 1.49 Å. In the second P site, P(2) is bonded to one C(8), one O(6), one O(7), and one O(8) atom to form distorted PCO3 tetrahedra that share a cornercorner with one N(2)HC3 tetrahedra. The P(2)-O(6) bond length is 1.52 Å. The P(2)-O(7) bond length is 1.52 Å. The P(2)-O(8) bond length is 1.50 Å. In the third P site, P(3) is bonded to one C(15), one O(11), one O(12), and one O(13) atom to form distorted PCO3 tetrahedra that share a cornercorner with one N(3)HC3 tetrahedra. The P(3)-O(11) bond length is 1.54 Å. The P(3)-O(12) bond length is 1.51 Å. The P(3)-O(13) bond length is 1.52 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded to one C(1), one C(2), one C(6), and one H(2) atom to form distorted NHC3 tetrahedra that share a cornercorner with one P(1)CO3 tetrahedra. The N(1)-H(2) bond length is 0.90 Å. In the second N site, N(2) is bonded to one C(13), one C(8), one C(9), and one H(3) atom to form distorted NHC3 tetrahedra that share a cornercorner with one P(2)CO3 tetrahedra. The N(2)-H(3) bond length is 0.90 Å. In the third N site, N(3) is bonded to one C(15), one C(16), one C(20), and one H(4) atom to form distorted NHC3 tetrahedra that share a cornercorner with one P(3)CO3 tetrahedra. The N(3)-H(4) bond length is 0.90 Å. There are seventeen inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one N(1) atom. In the second H site, H(3) is bonded in a single-bond geometry to one N(2) 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(5,6) is bonded in a single-bond geometry to one C(1) atom. In the fifth H site, H(7,8,14,15) is bonded in a single-bond geometry to one C(2) atom. In the sixth H site, H(16,17) is bonded in a single-bond geometry to one C(8) atom. In the seventh H site, H(18,19) is bonded in a single-bond geometry to one C(9) atom. In the eighth H site, H(25,26) is bonded in a single-bond geometry to one C(13) atom. In the ninth H site, H(27,28) is bonded in a single-bond geometry to one C(15) atom. In the tenth H site, H(29,30,36,37) is bonded in a single-bond geometry to one C(16) atom. In the eleventh H site, H(38) is bonded in a single-bond geometry to one C(24) atom. In the twelfth H site, H(39) is bonded in a single-bond geometry to one C(25) atom. In the thirteenth H site, H(40) is bonded in a single-bond geometry to one C(27) atom. In the fourteenth H site, H(41) is bonded in a single-bond geometry to one C(28) atom. In the fifteenth H site, H(42) is bonded in a single-bond geometry to one C(32) atom. In the sixteenth H site, H(43,44) is bonded in a single-bond geometry to one C(33) atom. In the seventeenth H site, H(45) is bonded in a single-bond geometry to one C(36) atom. There are twenty-one inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ce(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ce(1), one Ce(2), and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ce(3) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ce(3) and one C(7) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ce(2) and one C(7) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ce(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ce(1), one Ce(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Ce(3) and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Ce(3) and one C(14) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Ce(1) and one C(14) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Ce(1), one Ce(3), and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted linear geometry to one Ce(3) and one P(3) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Ce(2), one Ce(3), and one P(3) atom. In the fourteenth O site, O(16) is bonded in a distorted single-bond geometry to one Ce(2) and one C(22) atom. In the fifteenth O site, O(17) is bonded in a distorted single-bond geometry to one Ce(2) and one C(22) atom. In the sixteenth O site, O(18) is bonded in a distorted single-bond geometry to one Ce(1) and one C(29) atom. In the seventeenth O site, O(19) is bonded in a distorted single-bond geometry to one Ce(1) and one C(29) atom. In the eighteenth O site, O(20) is bonded in a distorted single-bond geometry to one Ce(2) and one C(30) atom. In the nineteenth O site, O(21) is bonded in a distorted single-bond geometry to one Ce(2) and one C(30) atom. In the twentieth O site, O(22) is bonded in a distorted single-bond geometry to one Ce(1) and one C(37) atom. In the twenty-first O site, O(23) is bonded in a distorted single-bond geometry to one Ce(1) and one C(37) atom. Linkers: 4 [O]C(=O)C1CC[NH](CC1)CP(=O)([O])[O] ,4 [O]C(=O)c1ccc(C([O])=O)cc1. Metal clusters: 6 [Ce]. The MOF has largest included sphere 5.33 A, density 1.69 g/cm3, surface area 3276.12 m2/g, accessible volume 0.24 cm3/g

IDUDIW_clean

CuC12H6(NO2)2 crystallizes in the monoclinic P2_1/c space group. Cu(1) is bonded in a distorted square pyramidal geometry to one N(1), one O(1), one O(2), one O(3), and one O(4) atom. The Cu(1)-N(1) bond length is 2.18 Å. The Cu(1)-O(1) bond length is 1.99 Å. The Cu(1)-O(2) bond length is 1.98 Å. The Cu(1)-O(3) bond length is 2.00 Å. The Cu(1)-O(4) bond length is 1.97 Å. There are twelve 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 1.38 Å. The C(1)-N(2) 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 3-coordinate geometry to one C(3), one N(2), and one H(2) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-N(2) bond length is 1.38 Å. The C(2)-H(2) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(5) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-C(5) bond length is 1.50 Å. In the fourth C site, C(4) is bonded in a 2-coordinate geometry to one C(3), one N(1), and one H(3) atom. The C(4)-N(1) bond length is 1.39 Å. 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(10), one C(3), and one C(6) atom. The C(5)-C(10) bond length is 1.39 Å. The C(5)-C(6) bond length is 1.40 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(5), one C(7), and one H(4) atom. The C(6)-C(7) bond length is 1.39 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(11), one C(6), and one C(8) atom. The C(7)-C(11) bond length is 1.51 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), one C(9), and one H(5) atom. The C(8)-C(9) bond length is 1.39 Å. The C(8)-H(5) 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(12), and one C(8) atom. The C(9)-C(10) bond length is 1.41 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(5), one C(9), and one H(6) atom. The C(10)-H(6) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(1), and one O(2) atom. The C(11)-O(1) bond length is 1.28 Å. The C(11)-O(2) bond length is 1.24 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(9), 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 1.26 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 bent 120 degrees geometry to one C(1) and one C(2) 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(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(6) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(8) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(10) atom. There are four 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(11) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(11) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(12) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(12) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)cc(-c2cncnc2)c1. Metal clusters: 2 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: sql. The MOF has largest included sphere 4.41 A, density 1.09 g/cm3, surface area 3867.64 m2/g, accessible volume 0.48 cm3/g

QODHUO12_clean

Ag2H18(C8N3)3(C4NH2)3 is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight Ag2H18(C8N3)3 clusters and eight C4NH2 clusters. In each Ag2H18(C8N3)3 cluster, there are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(9) atom. The Ag(1)-N(1) bond length is 2.25 Å. The Ag(1)-N(2) bond length is 2.30 Å. The Ag(1)-N(9) bond length is 2.28 Å. In the second Ag site, Ag(2) is bonded in a distorted trigonal planar geometry to one N(3), one N(7), and one N(8) atom. The Ag(2)-N(3) bond length is 2.30 Å. The Ag(2)-N(7) bond length is 2.34 Å. The Ag(2)-N(8) bond length is 2.26 Å. There are twenty-four inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(9), one N(4), and one N(5) atom. The C(1)-C(9) bond length is 1.49 Å. The C(1)-N(4) bond length is 1.33 Å. The C(1)-N(5) bond length is 1.34 Å. In the second C site, C(3) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(2) atom. The C(3)-N(2) bond length is 1.34 Å. The C(3)-H(2) bond length is 0.93 Å. In the third C site, C(5) is bonded in a distorted single-bond geometry to one C(23) and one H(3) atom. The C(5)-C(23) bond length is 1.39 Å. The C(5)-H(3) bond length is 0.93 Å. In the fourth C site, C(6) is bonded in a distorted single-bond geometry to one C(22), one C(9), and one H(4) atom. The C(6)-C(22) bond length is 1.38 Å. The C(6)-C(9) bond length is 1.38 Å. The C(6)-H(4) bond length is 0.93 Å. In the fifth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(5) atom. The C(7)-N(7) bond length is 1.34 Å. The C(7)-H(5) bond length is 0.93 Å. In the sixth C site, C(9) is bonded in a trigonal planar geometry to one C(1), one C(17), and one C(6) atom. The C(9)-C(17) bond length is 1.39 Å. In the seventh C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(16), one N(4), and one N(6) atom. The C(10)-C(16) bond length is 1.49 Å. The C(10)-N(4) bond length is 1.33 Å. The C(10)-N(6) bond length is 1.33 Å. In the eighth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(8) atom. The C(12)-N(8) bond length is 1.35 Å. The C(12)-H(8) bond length is 0.93 Å. In the ninth C site, C(16) is bonded in a trigonal planar geometry to one C(10), one C(30), and one C(31) atom. The C(16)-C(30) bond length is 1.38 Å. The C(16)-C(31) bond length is 1.37 Å. In the tenth C site, C(17) is bonded in a distorted single-bond geometry to one C(24), one C(9), and one H(9) atom. The C(17)-C(24) bond length is 1.37 Å. The C(17)-H(9) bond length is 0.93 Å. In the eleventh C site, C(19) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(10) atom. The C(19)-N(2) bond length is 1.34 Å. The C(19)-H(10) bond length is 0.93 Å. In the twelfth C site, C(21) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(12) atom. The C(21)-N(8) bond length is 1.34 Å. The C(21)-H(12) bond length is 0.93 Å. In the thirteenth C site, C(22) is bonded in a distorted trigonal planar geometry to one C(6), one N(1), and one H(13) atom. The C(22)-N(1) bond length is 1.34 Å. The C(22)-H(13) bond length is 0.93 Å. In the fourteenth C site, C(23) is bonded in a trigonal planar geometry to one C(25), one C(26), and one C(5) atom. The C(23)-C(25) bond length is 1.49 Å. The C(23)-C(26) bond length is 1.39 Å. In the fifteenth C site, C(24) is bonded in a distorted trigonal planar geometry to one C(17), one N(1), and one H(14) atom. The C(24)-N(1) bond length is 1.34 Å. The C(24)-H(14) bond length is 0.93 Å. In the sixteenth C site, C(25) is bonded in a distorted trigonal planar geometry to one C(23), one N(5), and one N(6) atom. The C(25)-N(5) bond length is 1.33 Å. The C(25)-N(6) bond length is 1.35 Å. In the seventeenth C site, C(26) is bonded in a distorted single-bond geometry to one C(23) and one H(15) atom. The C(26)-H(15) bond length is 0.93 Å. In the eighteenth C site, C(27) is bonded in a distorted bent 120 degrees geometry to one N(9) and one H(16) atom. The C(27)-N(9) bond length is 1.34 Å. The C(27)-H(16) bond length is 0.93 Å. In the nineteenth C site, C(29) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(18) atom. The C(29)-N(7) bond length is 1.34 Å. The C(29)-H(18) bond length is 0.93 Å. In the twentieth C site, C(30) is bonded in a distorted single-bond geometry to one C(16), one C(36), and one H(19) atom. The C(30)-C(36) bond length is 1.37 Å. The C(30)-H(19) bond length is 0.93 Å. In the twenty-first C site, C(31) is bonded in a distorted single-bond geometry to one C(16) and one H(20) atom. The C(31)-H(20) bond length is 0.93 Å. In the twenty-second C site, C(32) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(21) atom. The C(32)-N(3) bond length is 1.33 Å. The C(32)-H(21) bond length is 0.93 Å. In the twenty-third C site, C(35) is bonded in a distorted bent 120 degrees geometry to one N(9) and one H(23) atom. The C(35)-N(9) bond length is 1.35 Å. The C(35)-H(23) bond length is 0.93 Å. In the twenty-fourth C site, C(36) is bonded in a distorted trigonal planar geometry to one C(30), one N(3), and one H(24) atom. The C(36)-N(3) bond length is 1.34 Å. The C(36)-H(24) bond length is 0.93 Å. There are nine inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Ag(1), one C(22), and one C(24) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Ag(1), one C(19), and one C(3) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Ag(2), one C(32), and one C(36) atom. In the fourth N site, N(4) is bonded in a bent 120 degrees geometry to one C(1) and one C(10) atom. In the fifth N site, N(6) is bonded in a bent 120 degrees geometry to one C(10) and one C(25) atom. In the sixth N site, N(7) is bonded in a distorted trigonal planar geometry to one Ag(2), one C(29), and one C(7) atom. In the seventh N site, N(8) is bonded in a trigonal planar geometry to one Ag(2), one C(12), and one C(21) atom. In the eighth N site, N(9) is bonded in a distorted trigonal planar geometry to one Ag(1), one C(27), and one C(35) atom. In the ninth N site, N(5) is bonded in a bent 120 degrees geometry to one C(1) and one C(25) atom. There are eighteen 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(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(7) atom. In the fifth H site, H(8) is bonded in a single-bond geometry to one C(12) atom. In the sixth H site, H(9) is bonded in a single-bond geometry to one C(17) atom. In the seventh H site, H(10) is bonded in a single-bond geometry to one C(19) atom. In the eighth H site, H(12) is bonded in a single-bond geometry to one C(21) atom. In the ninth H site, H(13) is bonded in a single-bond geometry to one C(22) atom. In the tenth H site, H(14) is bonded in a single-bond geometry to one C(24) atom. In the eleventh H site, H(15) is bonded in a single-bond geometry to one C(26) atom. In the twelfth H site, H(16) is bonded in a single-bond geometry to one C(27) atom. In the thirteenth H site, H(18) is bonded in a single-bond geometry to one C(29) atom. In the fourteenth H site, H(19) is bonded in a single-bond geometry to one C(30) atom. In the fifteenth H site, H(20) is bonded in a single-bond geometry to one C(31) atom. In the sixteenth H site, H(21) is bonded in a single-bond geometry to one C(32) atom. In the seventeenth H site, H(23) is bonded in a single-bond geometry to one C(35) atom. In the eighteenth H site, H(24) is bonded in a single-bond geometry to one C(36) atom. In each C4NH2 cluster, there are twelve inequivalent C sites. In the first C site, C(2) is bonded in a distorted single-bond geometry to one C(18) and one H(1,6,11) atom. The C(2)-C(18) bond length is 1.40 Å. The C(2)-H(1,6,11) bond length is 0.93 Å. In the second C site, C(4) is bonded in a distorted trigonal planar geometry to one C(14), one N(10), and one N(11) atom. The C(4)-C(14) bond length is 1.49 Å. The C(4)-N(10) bond length is 1.35 Å. The C(4)-N(11) bond length is 1.32 Å. In the third C site, C(8) is bonded in a distorted single-bond geometry to one C(14) and one H(1,6,11) atom. The C(8)-C(14) bond length is 1.39 Å. The C(8)-H(1,6,11) bond length is 0.93 Å. In the fourth C site, C(11) is bonded in a distorted single-bond geometry to one C(33) and one H(7) atom. The C(11)-C(33) bond length is 1.39 Å. The C(11)-H(7) bond length is 0.93 Å. In the fifth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(18), one N(11), and one N(12) atom. The C(13)-C(18) bond length is 1.48 Å. The C(13)-N(11) bond length is 1.34 Å. The C(13)-N(12) bond length is 1.34 Å. In the sixth C site, C(14) is bonded in a trigonal planar geometry to one C(28), one C(4), and one C(8) atom. The C(14)-C(28) bond length is 1.39 Å. In the seventh C site, C(15) is bonded in a distorted trigonal planar geometry to one C(33), one N(10), and one N(12) atom. The C(15)-C(33) bond length is 1.48 Å. The C(15)-N(10) bond length is 1.34 Å. The C(15)-N(12) bond length is 1.34 Å. In the eighth C site, C(18) is bonded in a trigonal planar geometry to one C(13), one C(2), and one C(20) atom. The C(18)-C(20) bond length is 1.38 Å. In the ninth C site, C(20) is bonded in a distorted single-bond geometry to one C(18) and one H(1,6,11) atom. The C(20)-H(1,6,11) bond length is 0.93 Å. In the tenth C site, C(28) is bonded in a distorted single-bond geometry to one C(14) and one H(17) atom. The C(28)-H(17) bond length is 0.93 Å. In the eleventh C site, C(33) is bonded in a trigonal planar geometry to one C(11), one C(15), and one C(34) atom. The C(33)-C(34) bond length is 1.38 Å. In the twelfth C site, C(34) is bonded in a distorted single-bond geometry to one C(33) and one H(22) atom. The C(34)-H(22) bond length is 0.93 Å. There are three inequivalent N sites. In the first N site, N(10) is bonded in a bent 120 degrees geometry to one C(15) and one C(4) atom. In the second N site, N(11) is bonded in a bent 120 degrees geometry to one C(13) and one C(4) atom. In the third N site, N(12) is bonded in a bent 120 degrees geometry to one C(13) and one C(15) atom. There are four inequivalent H sites. In the first H site, H(1,6,11) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(7) is bonded in a single-bond geometry to one C(11) atom. In the third H site, H(17) is bonded in a single-bond geometry to one C(28) atom. In the fourth H site, H(22) is bonded in a single-bond geometry to one C(34) atom. Linkers: 16 n1ccc(cc1)C1=NC(=[N]=C([N]1)c1ccncc1)c1ccncc1. Metal clusters: 16 [Ag]. The MOF has largest included sphere 7.00 A, density 1.34 g/cm3, surface area 3958.23 m2/g, accessible volume 0.28 cm3/g

CAGSAG_clean

Zn4C36H18O13 crystallizes in the triclinic P-1 space group. The structure consists of a Zn4C36H18O13 framework. There are eight inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(13), one O(25), one O(5), and one O(7) atom to form corner-sharing ZnO4 tetrahedra. The Zn(1)-O(13) bond length is 1.92 Å. The Zn(1)-O(25) bond length is 1.94 Å. The Zn(1)-O(5) bond length is 1.98 Å. The Zn(1)-O(7) bond length is 1.96 Å. In the second Zn site, Zn(2) is bonded to one O(1), one O(25), one O(8), and one O(9) atom to form corner-sharing ZnO4 tetrahedra. The Zn(2)-O(1) bond length is 1.95 Å. The Zn(2)-O(25) bond length is 1.93 Å. The Zn(2)-O(8) bond length is 1.98 Å. The Zn(2)-O(9) bond length is 1.88 Å. In the third Zn site, Zn(3) is bonded to one O(12), one O(2), one O(25), and one O(6) atom to form corner-sharing ZnO4 tetrahedra. The Zn(3)-O(12) bond length is 1.90 Å. The Zn(3)-O(2) bond length is 1.93 Å. The Zn(3)-O(25) bond length is 1.93 Å. The Zn(3)-O(6) bond length is 1.95 Å. In the fourth Zn site, Zn(4) is bonded in a distorted see-saw-like geometry to one O(10), one O(11), one O(14), and one O(25) atom. The Zn(4)-O(10) bond length is 2.08 Å. The Zn(4)-O(11) bond length is 2.13 Å. The Zn(4)-O(14) bond length is 2.06 Å. The Zn(4)-O(25) bond length is 2.02 Å. In the fifth Zn site, Zn(5) is bonded to one O(16), one O(22), one O(23), and one O(26) atom to form corner-sharing ZnO4 tetrahedra. The Zn(5)-O(16) bond length is 1.96 Å. The Zn(5)-O(22) bond length is 1.91 Å. The Zn(5)-O(23) bond length is 1.97 Å. The Zn(5)-O(26) bond length is 1.94 Å. In the sixth Zn site, Zn(6) is bonded to one O(15), one O(17), one O(26), and one O(4) atom to form corner-sharing ZnO4 tetrahedra. The Zn(6)-O(15) bond length is 1.94 Å. The Zn(6)-O(17) bond length is 1.98 Å. The Zn(6)-O(26) bond length is 1.92 Å. The Zn(6)-O(4) bond length is 1.91 Å. In the seventh Zn site, Zn(7) is bonded to one O(18), one O(20), one O(24), and one O(26) atom to form corner-sharing ZnO4 tetrahedra. The Zn(7)-O(18) bond length is 1.96 Å. The Zn(7)-O(20) bond length is 1.92 Å. The Zn(7)-O(24) bond length is 1.97 Å. The Zn(7)-O(26) bond length is 1.95 Å. In the eighth Zn site, Zn(8) is bonded in a rectangular see-saw-like geometry to one O(19), one O(21), one O(26), and one O(3) atom. The Zn(8)-O(19) bond length is 2.08 Å. The Zn(8)-O(21) bond length is 2.09 Å. The Zn(8)-O(26) bond length is 2.01 Å. The Zn(8)-O(3) bond length is 2.11 Å. There are seventy-two inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.53 Å. The C(1)-O(1) bond length is 1.30 Å. The C(1)-O(2) bond length is 1.22 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 1.37 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(1) atom. 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 one C(5) and one H(2) atom. The C(4)-C(5) bond length is 1.41 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(10), one C(4), and one C(6) atom. The C(5)-C(10) bond length is 1.43 Å. The C(5)-C(6) bond length is 1.41 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 H(3) atom. The C(6)-C(7) bond length is 1.38 Å. The C(6)-H(3) bond length is 0.95 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 1.52 Å. The C(7)-C(8) bond length is 1.45 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 H(4) atom. The C(8)-C(9) bond length is 1.33 Å. The C(8)-H(4) bond length is 0.95 Å. In the ninth C site, C(9) is bonded in a single-bond geometry to one C(10), one C(8), and one H(5) atom. The C(9)-C(10) bond length is 1.43 Å. The C(9)-H(5) bond length is 0.95 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(5), and one C(9) atom. The C(10)-C(11) bond length is 1.41 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(10), one C(2), and one H(6) atom. The C(11)-H(6) bond length is 0.95 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(7), 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. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(57), one O(5), and one O(6) atom. The C(13)-C(57) bond length is 1.46 Å. The C(13)-O(5) bond length is 1.25 Å. The C(13)-O(6) bond length is 1.31 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(24), one O(7), and one O(8) atom. The C(14)-C(24) bond length is 1.50 Å. The C(14)-O(7) bond length is 1.28 Å. The C(14)-O(8) 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(35), one O(10), and one O(9) atom. The C(15)-C(35) bond length is 1.58 Å. The C(15)-O(10) bond length is 1.24 Å. The C(15)-O(9) 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(46), one O(11), and one O(12) atom. The C(16)-C(46) bond length is 1.56 Å. The C(16)-O(11) bond length is 1.27 Å. The C(16)-O(12) bond length is 1.19 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(68), one O(13), and one O(14) atom. The C(17)-C(68) bond length is 1.53 Å. The C(17)-O(13) bond length is 1.27 Å. The C(17)-O(14) bond length is 1.23 Å. In the eighteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(19), one O(15), and one O(16) atom. The C(18)-C(19) bond length is 1.49 Å. The C(18)-O(15) bond length is 1.21 Å. The C(18)-O(16) bond length is 1.32 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(28) atom. The C(19)-C(20) bond length is 1.40 Å. The C(19)-C(28) bond length is 1.39 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(7) atom. The C(20)-C(21) bond length is 1.40 Å. The C(20)-H(7) bond length is 0.95 Å. In the twenty-first C site, C(21) is bonded in a trigonal planar geometry to one C(20), one C(22), and one C(26) atom. The C(21)-C(22) bond length is 1.35 Å. The C(21)-C(26) bond length is 1.43 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 1.30 Å. The C(22)-H(8) bond length is 0.95 Å. In the twenty-third C site, C(23) is bonded in a distorted single-bond geometry to one C(22), one C(24), and one H(9) atom. The C(23)-C(24) bond length is 1.39 Å. The C(23)-H(9) bond length is 0.95 Å. In the twenty-fourth C site, C(24) is bonded in a trigonal planar geometry to one C(14), one C(23), and one C(25) atom. The C(24)-C(25) bond length is 1.38 Å. In the twenty-fifth C site, C(25) is bonded in a distorted single-bond geometry to one C(24), one C(26), and one H(10) atom. The C(25)-C(26) bond length is 1.39 Å. The C(25)-H(10) bond length is 0.95 Å. In the twenty-sixth C site, C(26) is bonded in a trigonal planar geometry to one C(21), one C(25), and one C(27) atom. The C(26)-C(27) bond length is 1.44 Å. In the twenty-seventh C site, C(27) is bonded in a single-bond geometry to one C(26) and one H(11) atom. The C(27)-H(11) bond length is 0.95 Å. In the twenty-eighth C site, C(28) is bonded in a distorted single-bond geometry to one C(19) and one H(12) atom. The C(28)-H(12) bond length is 0.95 Å. In the twenty-ninth C site, C(29) is bonded in a distorted bent 120 degrees geometry to one C(30), one O(17), and one O(18) atom. The C(29)-C(30) bond length is 1.47 Å. The C(29)-O(17) bond length is 1.22 Å. The C(29)-O(18) bond length is 1.29 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(39) atom. The C(30)-C(31) bond length is 1.36 Å. The C(30)-C(39) bond length is 1.41 Å. In the thirty-first C site, C(31) is bonded in a distorted single-bond geometry to one C(30), one C(32), and one H(13) atom. The C(31)-C(32) bond length is 1.38 Å. The C(31)-H(13) bond length is 0.95 Å. In the thirty-second C site, C(32) is bonded in a trigonal planar geometry to one C(31), one C(33), and one C(37) atom. The C(32)-C(33) bond length is 1.40 Å. The C(32)-C(37) bond length is 1.43 Å. In the thirty-third C site, C(33) is bonded in a distorted single-bond geometry to one C(32) and one H(14) atom. The C(33)-H(14) 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(35) and one H(15) atom. The C(34)-C(35) bond length is 1.45 Å. The C(34)-H(15) bond length is 0.95 Å. In the thirty-fifth C site, C(35) is bonded in a trigonal planar geometry to one C(15), one C(34), and one C(36) atom. The C(35)-C(36) bond length is 1.38 Å. In the thirty-sixth C site, C(36) is bonded in a distorted single-bond geometry to one C(35), one C(37), and one H(16) atom. The C(36)-C(37) bond length is 1.43 Å. The C(36)-H(16) bond length is 0.95 Å. In the thirty-seventh C site, C(37) is bonded in a trigonal planar geometry to one C(32), one C(36), and one C(38) atom. The C(37)-C(38) bond length is 1.41 Å. In the thirty-eighth C site, C(38) is bonded in a distorted single-bond geometry to one C(37) and one H(17) atom. The C(38)-H(17) bond length is 0.95 Å. In the thirty-ninth C site, C(39) is bonded in a distorted single-bond geometry to one C(30) and one H(18) atom. The C(39)-H(18) bond length is 0.95 Å. In the fortieth C site, C(40) is bonded in a distorted bent 120 degrees geometry to one C(41), one O(19), and one O(20) atom. The C(40)-C(41) bond length is 1.52 Å. The C(40)-O(19) bond length is 1.24 Å. The C(40)-O(20) bond length is 1.28 Å. In the forty-first C site, C(41) is bonded in a trigonal planar geometry to one C(40), one C(42), and one C(50) atom. The C(41)-C(42) bond length is 1.42 Å. The C(41)-C(50) bond length is 1.38 Å. In the forty-second C site, C(42) is bonded in a distorted single-bond geometry to one C(41) and one H(19) atom. The C(42)-H(19) bond length is 0.95 Å. In the forty-third C site, C(43) is bonded in a single-bond geometry to one C(44) and one H(20) atom. The C(43)-C(44) bond length is 1.45 Å. The C(43)-H(20) bond length is 0.95 Å. In the forty-fourth C site, C(44) is bonded in a trigonal planar geometry to one C(43), one C(45), and one C(49) atom. The C(44)-C(45) bond length is 1.39 Å. The C(44)-C(49) bond length is 1.44 Å. In the forty-fifth C site, C(45) is bonded in a distorted single-bond geometry to one C(44), one C(46), and one H(21) atom. The C(45)-C(46) bond length is 1.39 Å. The C(45)-H(21) bond length is 0.95 Å. In the forty-sixth C site, C(46) is bonded in a trigonal planar geometry to one C(16), one C(45), and one C(47) atom. The C(46)-C(47) bond length is 1.38 Å. In the forty-seventh C site, C(47) is bonded in a distorted trigonal planar geometry to one C(46), one C(48), and one H(22) atom. The C(47)-C(48) bond length is 1.34 Å. The C(47)-H(22) bond length is 0.95 Å. In the forty-eighth C site, C(48) is bonded in a distorted trigonal planar geometry to one C(47), one C(49), and one H(23) atom. The C(48)-C(49) bond length is 1.38 Å. The C(48)-H(23) bond length is 0.95 Å. In the forty-ninth C site, C(49) is bonded in a trigonal planar geometry to one C(44), one C(48), and one C(50) atom. The C(49)-C(50) bond length is 1.41 Å. In the fiftieth C site, C(50) is bonded in a distorted single-bond geometry to one C(41), one C(49), and one H(24) atom. The C(50)-H(24) bond length is 0.95 Å. In the fifty-first C site, C(51) is bonded in a distorted bent 120 degrees geometry to one C(52), one O(21), and one O(22) atom. The C(51)-C(52) bond length is 1.56 Å. The C(51)-O(21) bond length is 1.19 Å. The C(51)-O(22) bond length is 1.30 Å. In the fifty-second C site, C(52) is bonded in a trigonal planar geometry to one C(51), one C(53), and one C(61) atom. The C(52)-C(53) bond length is 1.40 Å. The C(52)-C(61) bond length is 1.38 Å. In the fifty-third C site, C(53) is bonded in a distorted single-bond geometry to one C(52) and one H(25) atom. The C(53)-H(25) bond length is 0.95 Å. In the fifty-fourth C site, C(54) is bonded in a single-bond geometry to one C(55) and one H(26) atom. The C(54)-C(55) bond length is 1.42 Å. The C(54)-H(26) bond length is 0.95 Å. In the fifty-fifth C site, C(55) is bonded in a trigonal planar geometry to one C(54), one C(56), and one C(60) atom. The C(55)-C(56) bond length is 1.43 Å. The C(55)-C(60) bond length is 1.37 Å. In the fifty-sixth C site, C(56) is bonded in a distorted single-bond geometry to one C(55), one C(57), and one H(27) atom. The C(56)-C(57) bond length is 1.36 Å. The C(56)-H(27) bond length is 0.95 Å. In the fifty-seventh C site, C(57) is bonded in a trigonal planar geometry to one C(13), one C(56), and one C(58) atom. The C(57)-C(58) bond length is 1.42 Å. In the fifty-eighth C site, C(58) is bonded in a distorted trigonal planar geometry to one C(57), one C(59), and one H(28) atom. The C(58)-C(59) bond length is 1.31 Å. The C(58)-H(28) bond length is 0.95 Å. In the fifty-ninth C site, C(59) is bonded in a distorted trigonal planar geometry to one C(58), one C(60), and one H(29) atom. The C(59)-C(60) bond length is 1.44 Å. The C(59)-H(29) bond length is 0.95 Å. In the sixtieth C site, C(60) is bonded in a trigonal planar geometry to one C(55), one C(59), and one C(61) atom. The C(60)-C(61) bond length is 1.46 Å. In the sixty-first C site, C(61) is bonded in a distorted trigonal planar geometry to one C(52), one C(60), and one H(30) atom. The C(61)-H(30) bond length is 0.95 Å. In the sixty-second C site, C(62) is bonded in a distorted bent 120 degrees geometry to one C(63), one O(23), and one O(24) atom. The C(62)-C(63) bond length is 1.47 Å. The C(62)-O(23) bond length is 1.25 Å. The C(62)-O(24) bond length is 1.30 Å. In the sixty-third C site, C(63) is bonded in a trigonal planar geometry to one C(62), one C(64), and one C(72) atom. The C(63)-C(64) bond length is 1.42 Å. The C(63)-C(72) bond length is 1.37 Å. In the sixty-fourth C site, C(64) is bonded in a distorted single-bond geometry to one C(63) and one H(31) atom. The C(64)-H(31) bond length is 0.95 Å. In the sixty-fifth C site, C(65) is bonded in a distorted single-bond geometry to one C(66) and one H(32) atom. The C(65)-C(66) bond length is 1.41 Å. The C(65)-H(32) bond length is 0.95 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(71) atom. The C(66)-C(67) bond length is 1.45 Å. The C(66)-C(71) bond length is 1.44 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(33) atom. The C(67)-C(68) bond length is 1.37 Å. The C(67)-H(33) bond length is 0.95 Å. In the sixty-eighth C site, C(68) is bonded in a trigonal planar geometry to one C(17), one C(67), and one C(69) atom. The C(68)-C(69) bond length is 1.37 Å. In the sixty-ninth C site, C(69) is bonded in a distorted single-bond geometry to one C(68) and one H(34) atom. The C(69)-H(34) bond length is 0.95 Å. In the seventieth C site, C(70) is bonded in a single-bond geometry to one C(71) and one H(35) atom. The C(70)-C(71) bond length is 1.43 Å. The C(70)-H(35) bond length is 0.95 Å. In the seventy-first C site, C(71) is bonded in a trigonal planar geometry to one C(66), one C(70), and one C(72) atom. The C(71)-C(72) bond length is 1.41 Å. In the seventy-second C site, C(72) is bonded in a distorted single-bond geometry to one C(63), one C(71), and one H(36) atom. The C(72)-H(36) bond length is 0.95 Å. There are thirty-six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(11) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(20) 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(23) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(25) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(27) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(28) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(31) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(33) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(34) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(36) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(38) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(39) atom. In the nineteenth H site, H(19) is bonded in a single-bond geometry to one C(42) atom. In the twentieth H site, H(20) is bonded in a single-bond geometry to one C(43) atom. In the twenty-first H site, H(21) is bonded in a single-bond geometry to one C(45) atom. In the twenty-second H site, H(22) is bonded in a single-bond geometry to one C(47) atom. In the twenty-third H site, H(23) is bonded in a single-bond geometry to one C(48) atom. In the twenty-fourth H site, H(24) is bonded in a single-bond geometry to one C(50) atom. In the twenty-fifth H site, H(25) is bonded in a single-bond geometry to one C(53) atom. In the twenty-sixth H site, H(26) is bonded in a single-bond geometry to one C(54) atom. In the twenty-seventh H site, H(27) is bonded in a single-bond geometry to one C(56) atom. In the twenty-eighth H site, H(28) is bonded in a single-bond geometry to one C(58) atom. In the twenty-ninth H site, H(29) is bonded in a single-bond geometry to one C(59) atom. In the thirtieth H site, H(30) is bonded in a single-bond geometry to one C(61) atom. In the thirty-first H site, H(31) is bonded in a single-bond geometry to one C(64) atom. In the thirty-second H site, H(32) is bonded in a single-bond geometry to one C(65) atom. In the thirty-third H site, H(33) is bonded in a single-bond geometry to one C(67) atom. In the thirty-fourth H site, H(34) is bonded in a single-bond geometry to one C(69) atom. In the thirty-fifth H site, H(35) is bonded in a single-bond geometry to one C(70) atom. In the thirty-sixth H site, H(36) is bonded in a single-bond geometry to one C(72) atom. There are twenty-six inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Zn(8) and one C(12) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(6) and one C(12) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(13) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Zn(3) and one C(13) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(14) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(14) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(15) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Zn(4) and one C(15) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Zn(4) and one C(16) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(16) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(17) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Zn(4) and one C(17) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one Zn(6) and one C(18) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one Zn(5) and one C(18) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 120 degrees geometry to one Zn(6) and one C(29) atom. In the eighteenth O site, O(18) is bonded in a bent 120 degrees geometry to one Zn(7) and one C(29) atom. In the nineteenth O site, O(19) is bonded in a distorted bent 120 degrees geometry to one Zn(8) and one C(40) atom. In the twentieth O site, O(20) is bonded in a bent 120 degrees geometry to one Zn(7) and one C(40) atom. In the twenty-first O site, O(21) is bonded in a bent 120 degrees geometry to one Zn(8) and one C(51) atom. In the twenty-second O site, O(22) is bonded in a bent 120 degrees geometry to one Zn(5) and one C(51) atom. In the twenty-third O site, O(23) is bonded in a bent 120 degrees geometry to one Zn(5) and one C(62) atom. In the twenty-fourth O site, O(24) is bonded in a bent 120 degrees geometry to one Zn(7) and one C(62) atom. In the twenty-fifth O site, O(25) is bonded in a tetrahedral geometry to one Zn(1), one Zn(2), one Zn(3), and one Zn(4) atom. In the twenty-sixth O site, O(26) is bonded in a tetrahedral geometry to one Zn(5), one Zn(6), one Zn(7), and one Zn(8) atom. Linkers: 12 [O]C(=O)c1ccc2cc(C([O])=O)ccc2c1. Metal clusters: 4 [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 9.03 A, density 0.96 g/cm3, surface area 3975.78 m2/g, accessible volume 0.67 cm3/g

INIROO_clean

Dy5Ge7C18NH22O32(CH2)5CH3 crystallizes in the monoclinic P2_1/c space group. The structure consists of twenty 02329_fluka molecules and four 02329_fluka molecules inside a Dy5Ge7C18NH22O32 framework. In the Dy5Ge7C18NH22O32 framework, there are five inequivalent Dy sites. In the first Dy site, Dy(1) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(13), one O(19), one O(29), one O(30), one O(7), and one O(8) atom. The Dy(1)-O(10) bond length is 2.30 Å. The Dy(1)-O(11) bond length is 2.33 Å. The Dy(1)-O(13) bond length is 2.45 Å. The Dy(1)-O(19) bond length is 2.49 Å. The Dy(1)-O(29) bond length is 2.30 Å. The Dy(1)-O(30) bond length is 2.37 Å. The Dy(1)-O(7) bond length is 2.28 Å. The Dy(1)-O(8) bond length is 2.34 Å. In the second Dy site, Dy(2) is bonded to one O(10), one O(12), one O(17), one O(24), one O(28), one O(7), and one O(9) atom to form distorted DyO7 pentagonal bipyramids that share a cornercorner with one Ge(3)CO3 tetrahedra, a cornercorner with one Ge(6)CO3 tetrahedra, a cornercorner with one Ge(7)CO3 tetrahedra, and a cornercorner with one Ge(4)CO4 trigonal bipyramid. The Dy(2)-O(10) bond length is 2.25 Å. The Dy(2)-O(12) bond length is 2.31 Å. The Dy(2)-O(17) bond length is 2.31 Å. The Dy(2)-O(24) bond length is 2.37 Å. The Dy(2)-O(28) bond length is 2.44 Å. The Dy(2)-O(7) bond length is 2.25 Å. The Dy(2)-O(9) bond length is 2.30 Å. In the third Dy site, Dy(3) is bonded in a 7-coordinate geometry to one O(11), one O(12), one O(15), one O(21), one O(31), one O(8), and one O(9) atom. The Dy(3)-O(11) bond length is 2.33 Å. The Dy(3)-O(12) bond length is 2.32 Å. The Dy(3)-O(15) bond length is 2.40 Å. The Dy(3)-O(21) bond length is 2.43 Å. The Dy(3)-O(31) bond length is 2.41 Å. The Dy(3)-O(8) bond length is 2.27 Å. The Dy(3)-O(9) bond length is 2.30 Å. In the fourth Dy site, Dy(4) is bonded to one N(1), one O(14), one O(20), one O(25), one O(26), one O(29), and one O(30) atom to form distorted DyNO6 pentagonal bipyramids that share a cornercorner with one Ge(7)CO3 tetrahedra. The Dy(4)-N(1) bond length is 2.57 Å. The Dy(4)-O(14) bond length is 2.40 Å. The Dy(4)-O(20) bond length is 2.43 Å. The Dy(4)-O(25) bond length is 2.29 Å. The Dy(4)-O(26) bond length is 2.38 Å. The Dy(4)-O(29) bond length is 2.39 Å. The Dy(4)-O(30) bond length is 2.39 Å. In the fifth Dy site, Dy(5) is bonded in a distorted hexagonal planar geometry to one O(1), one O(2), one O(23), one O(3), one O(4), and one O(5) atom. The Dy(5)-O(1) bond length is 2.50 Å. The Dy(5)-O(2) bond length is 2.37 Å. The Dy(5)-O(23) bond length is 2.24 Å. The Dy(5)-O(3) bond length is 2.55 Å. The Dy(5)-O(4) bond length is 2.31 Å. The Dy(5)-O(5) bond length is 2.55 Å. There are seven inequivalent Ge sites. In the first Ge site, Ge(1) is bonded in a 4-coordinate geometry to one C(1), one O(1), one O(6), and one O(7) atom. The Ge(1)-C(1) bond length is 1.91 Å. The Ge(1)-O(1) bond length is 1.79 Å. The Ge(1)-O(6) bond length is 1.80 Å. The Ge(1)-O(7) bond length is 1.76 Å. In the second Ge site, Ge(2) is bonded in a 5-coordinate geometry to one C(4), one O(1), one O(15), one O(2), and one O(8) atom. The Ge(2)-C(4) bond length is 1.91 Å. The Ge(2)-O(1) bond length is 1.86 Å. The Ge(2)-O(15) bond length is 2.37 Å. The Ge(2)-O(2) bond length is 1.81 Å. The Ge(2)-O(8) bond length is 1.77 Å. In the third Ge site, Ge(3) is bonded to one C(7), one O(2), one O(3), and one O(9) atom to form distorted GeCO3 tetrahedra that share a cornercorner with one Dy(2)O7 pentagonal bipyramid and a cornercorner with one Ge(4)CO4 trigonal bipyramid. The Ge(3)-C(7) bond length is 1.95 Å. The Ge(3)-O(2) bond length is 1.81 Å. The Ge(3)-O(3) bond length is 1.78 Å. The Ge(3)-O(9) bond length is 1.73 Å. In the fourth Ge site, Ge(4) is bonded to one C(10), one O(10), one O(19), one O(3), and one O(4) atom to form distorted GeCO4 trigonal bipyramids that share a cornercorner with one Dy(2)O7 pentagonal bipyramid, a cornercorner with one Ge(3)CO3 tetrahedra, and a cornercorner with one Ge(5)CO4 trigonal bipyramid. The Ge(4)-C(10) bond length is 1.93 Å. The Ge(4)-O(10) bond length is 1.76 Å. The Ge(4)-O(19) bond length is 2.30 Å. The Ge(4)-O(3) bond length is 1.84 Å. The Ge(4)-O(4) bond length is 1.83 Å. In the fifth Ge site, Ge(5) is bonded to one C(13), one O(11), one O(21), one O(4), and one O(5) atom to form distorted GeCO4 trigonal bipyramids that share a cornercorner with one Ge(6)CO3 tetrahedra and a cornercorner with one Ge(4)CO4 trigonal bipyramid. The Ge(5)-C(13) bond length is 1.93 Å. The Ge(5)-O(11) bond length is 1.74 Å. The Ge(5)-O(21) bond length is 2.32 Å. The Ge(5)-O(4) bond length is 1.82 Å. The Ge(5)-O(5) bond length is 1.84 Å. In the sixth Ge site, Ge(6) is bonded to one C(16), one O(12), one O(5), and one O(6) atom to form GeCO3 tetrahedra that share a cornercorner with one Dy(2)O7 pentagonal bipyramid and a cornercorner with one Ge(5)CO4 trigonal bipyramid. The Ge(6)-C(16) bond length is 1.95 Å. The Ge(6)-O(12) bond length is 1.74 Å. The Ge(6)-O(5) bond length is 1.76 Å. The Ge(6)-O(6) bond length is 1.79 Å. In the seventh Ge site, Ge(7) is bonded to one C(19), one O(27), one O(28), and one O(29) atom to form distorted GeCO3 tetrahedra that share a cornercorner with one Dy(4)NO6 pentagonal bipyramid and a cornercorner with one Dy(2)O7 pentagonal bipyramid. The Ge(7)-C(19) bond length is 1.93 Å. The Ge(7)-O(27) bond length is 1.76 Å. The Ge(7)-O(28) bond length is 1.82 Å. The Ge(7)-O(29) bond length is 1.70 Å. There are eighteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted water-like geometry to one Ge(1), one H(4), and one H(5) atom. The C(1)-H(4) bond length is 0.97 Å. The C(1)-H(5) bond length is 0.97 Å. In the second C site, C(3) is bonded in a distorted bent 120 degrees geometry to one O(13) and one O(14) atom. The C(3)-O(13) bond length is 1.26 Å. The C(3)-O(14) bond length is 1.22 Å. In the third C site, C(4) is bonded in a distorted water-like geometry to one Ge(2) and two equivalent H(8,9) atoms. Both C(4)-H(8,9) bond lengths are 0.97 Å. In the fourth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one O(15) and one O(16) atom. The C(6)-O(15) bond length is 1.25 Å. The C(6)-O(16) bond length is 1.22 Å. In the fifth C site, C(7) is bonded in a distorted water-like geometry to one Ge(3) and two equivalent H(12,13) atoms. Both C(7)-H(12,13) bond lengths are 0.97 Å. In the sixth C site, C(8) is bonded in a water-like geometry to one C(9), one H(14), and one H(15) atom. The C(8)-C(9) bond length is 1.53 Å. The C(8)-H(14) bond length is 0.97 Å. The C(8)-H(15) bond length is 0.97 Å. In the seventh C site, C(9) is bonded in a 4-coordinate geometry to one C(8), one O(17), one O(18), and one O(32) atom. The C(9)-O(17) bond length is 1.22 Å. The C(9)-O(18) bond length is 1.33 Å. The C(9)-O(32) bond length is 1.35 Å. In the eighth C site, C(10) is bonded in a distorted water-like geometry to one Ge(4), one H(16), and one H(17) atom. The C(10)-H(16) bond length is 0.97 Å. The C(10)-H(17) bond length is 0.97 Å. In the ninth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one O(19) and one O(20) atom. The C(12)-O(19) bond length is 1.28 Å. The C(12)-O(20) bond length is 1.26 Å. In the tenth C site, C(13) is bonded in a distorted water-like geometry to one Ge(5) and two equivalent H(20,21) atoms. Both C(13)-H(20,21) bond lengths are 0.97 Å. In the eleventh C site, C(15) is bonded in a distorted bent 120 degrees geometry to one O(21) and one O(22) atom. The C(15)-O(21) bond length is 1.25 Å. The C(15)-O(22) bond length is 1.26 Å. In the twelfth C site, C(16) is bonded in a distorted water-like geometry to one Ge(6) and two equivalent H(24,25) atoms. Both C(16)-H(24,25) bond lengths are 0.97 Å. In the thirteenth C site, C(17) is bonded in a water-like geometry to one C(18), one H(26), and one H(27) atom. The C(17)-C(18) bond length is 1.53 Å. The C(17)-H(26) bond length is 0.98 Å. The C(17)-H(27) bond length is 0.97 Å. In the fourteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(17), one O(23), and one O(24) atom. The C(18)-O(23) bond length is 1.23 Å. The C(18)-O(24) bond length is 1.26 Å. In the fifteenth C site, C(19) is bonded in a distorted water-like geometry to one Ge(7) and two equivalent H(28,29) atoms. Both C(19)-H(28,29) bond lengths are 0.97 Å. In the sixteenth C site, C(21) is bonded in a distorted bent 120 degrees geometry to one O(25) and one O(26) atom. The C(21)-O(25) bond length is 1.26 Å. The C(21)-O(26) bond length is 1.21 Å. In the seventeenth C site, C(23) is bonded in a 1-coordinate geometry to one N(1) and one H(35) atom. The C(23)-N(1) bond length is 1.45 Å. The C(23)-H(35) bond length is 0.98 Å. In the eighteenth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one O(30) and one O(31) atom. The C(24)-O(30) bond length is 1.32 Å. The C(24)-O(31) bond length is 1.23 Å. N(1) is bonded in a 2-coordinate geometry to one Dy(4), one C(23), and one H(1) atom. The N(1)-H(1) bond length is 0.86 Å. There are seventeen 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 O(27) atom. The H(2)-O(27) bond length is 0.82 Å. In the third H site, H(3) is bonded in a single-bond geometry to one O(28) atom. The H(3)-O(28) bond length is 0.93 Å. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(1) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(1) atom. In the sixth H site, H(8,9) is bonded in a single-bond geometry to one C(4) atom. In the seventh H site, H(12,13) is bonded in a single-bond geometry to one C(7) atom. In the eighth H site, H(14) is bonded in a single-bond geometry to one C(8) atom. In the ninth H site, H(15) is bonded in a single-bond geometry to one C(8) atom. In the tenth H site, H(16) is bonded in a single-bond geometry to one C(10) atom. In the eleventh H site, H(17) is bonded in a single-bond geometry to one C(10) atom. In the twelfth H site, H(20,21) is bonded in a single-bond geometry to one C(13) atom. In the thirteenth H site, H(24,25) is bonded in a single-bond geometry to one C(16) atom. In the fourteenth H site, H(26) is bonded in a single-bond geometry to one C(17) atom. In the fifteenth H site, H(27) is bonded in a single-bond geometry to one C(17) atom. In the sixteenth H site, H(28,29) is bonded in a single-bond geometry to one C(19) atom. In the seventeenth H site, H(35) is bonded in a single-bond geometry to one C(23) atom. There are thirty-two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Dy(5), one Ge(1), and one Ge(2) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Dy(5), one Ge(2), and one Ge(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Dy(5), one Ge(3), and one Ge(4) atom. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one Dy(5), one Ge(4), and one Ge(5) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Dy(5), one Ge(5), and one Ge(6) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Ge(1) and one Ge(6) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Dy(1), one Dy(2), and one Ge(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Dy(1), one Dy(3), and one Ge(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Dy(2), one Dy(3), and one Ge(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Dy(1), one Dy(2), and one Ge(4) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal non-coplanar geometry to one Dy(1), one Dy(3), and one Ge(5) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Dy(2), one Dy(3), and one Ge(6) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Dy(1) and one C(3) atom. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one Dy(4) and one C(3) atom. In the fifteenth O site, O(15) is bonded in a distorted single-bond geometry to one Dy(3), one Ge(2), and one C(6) atom. In the sixteenth O site, O(16) is bonded in a single-bond geometry to one C(6) atom. In the seventeenth O site, O(17) is bonded in a distorted linear geometry to one Dy(2) and one C(9) atom. In the eighteenth O site, O(18) is bonded in a distorted single-bond geometry to one C(9) and one O(32) atom. The O(18)-O(32) bond length is 0.98 Å. In the nineteenth O site, O(19) is bonded in a distorted single-bond geometry to one Dy(1), one Ge(4), and one C(12) atom. In the twentieth O site, O(20) is bonded in a distorted single-bond geometry to one Dy(4) and one C(12) atom. In the twenty-first O site, O(21) is bonded in a distorted single-bond geometry to one Dy(3), one Ge(5), and one C(15) atom. In the twenty-second O site, O(22) is bonded in a single-bond geometry to one C(15) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Dy(5) and one C(18) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Dy(2) and one C(18) atom. In the twenty-fifth O site, O(25) is bonded in a distorted linear geometry to one Dy(4) and one C(21) atom. In the twenty-sixth O site, O(26) is bonded in a distorted bent 120 degrees geometry to one Dy(4) and one C(21) atom. In the twenty-seventh O site, O(27) is bonded in a water-like geometry to one Ge(7) and one H(2) atom. In the twenty-eighth O site, O(28) is bonded in a 3-coordinate geometry to one Dy(2), one Ge(7), and one H(3) atom. In the twenty-ninth O site, O(29) is bonded in a distorted trigonal planar geometry to one Dy(1), one Dy(4), and one Ge(7) atom. In the thirtieth O site, O(30) is bonded in a distorted trigonal planar geometry to one Dy(1), one Dy(4), and one C(24) atom. In the thirty-first O site, O(31) is bonded in a distorted bent 150 degrees geometry to one Dy(3) and one C(24) atom. In the thirty-second O site, O(32) is bonded in a distorted single-bond geometry to one C(9) and one O(18) atom. Linkers: 4 [O][Ge]1O[Ge]([O])O[Ge]([O])O[Ge]([O])O[Ge]([O])O[Ge]([O])O1. Metal clusters: 20 [Dy]. The MOF has largest included sphere 8.18 A, density 2.17 g/cm3, surface area 1886.96 m2/g, accessible volume 0.19 cm3/g

HAFVUH_SL

MgC8H5O5 crystallizes in the tetragonal I4_122 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 61°. Both Mg(1)-O(1) bond lengths are 2.02 Å. Both Mg(1)-O(2) bond lengths are 2.08 Å. Both Mg(1)-O(3) bond lengths are 2.13 Å. There are five inequivalent C sites. In the first C site, C(4) is bonded in a trigonal planar geometry to one C(4) and two equivalent C(1) atoms. The C(4)-C(4) bond length is 1.50 Å. Both C(4)-C(1) bond lengths are 1.40 Å. In the second C site, C(5) is bonded in a distorted single-bond geometry to two equivalent C(2) and one H(3) atom. Both C(5)-C(2) bond lengths are 1.40 Å. The C(5)-H(3) bond length is 0.93 Å. In the third C site, C(1) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-H(1) bond length is 0.93 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(5) atom. The C(2)-C(3) bond length is 1.50 Å. In the fifth C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(3)-O(1) bond length is 1.26 Å. The C(3)-O(2) bond length is 1.24 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 O(3) atom. The H(2)-O(3) bond length is 0.98 Å. In the third H site, H(3) is bonded in a single-bond geometry to one C(5) atom. There are three inequivalent O sites. In the first O site, O(3) is bonded in a distorted bent 120 degrees geometry to two equivalent Mg(1) and two equivalent H(2) atoms. In the second O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Mg(1) and one C(3) atom. In the third O site, O(2) is bonded in a bent 150 degrees geometry to one Mg(1) and one C(3) atom. Linkers: 5 [O]C(=O)c1cc(C([O])=O)cc(-c2cc(C([O])=O)cc(C([O])=O)c2)c1. Metal clusters: 8 [Mg]. The MOF has largest included sphere 7.26 A, density 0.95 g/cm3, surface area 4340.46 m2/g, accessible volume 0.65 cm3/g

LEYRAK_clean

Ce2C13H5(NO4)2CH crystallizes in the monoclinic C2/c space group. The structure consists of eight 02329_fluka molecules inside a Ce2C13H5(NO4)2 framework. In the Ce2C13H5(NO4)2 framework, there are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 5-coordinate geometry to one N(1), one O(1), one O(3), one O(6), and one O(8) atom. The Ce(1)-N(1) bond length is 2.62 Å. The Ce(1)-O(1) bond length is 2.55 Å. The Ce(1)-O(3) bond length is 2.52 Å. The Ce(1)-O(6) bond length is 2.43 Å. The Ce(1)-O(8) bond length is 2.47 Å. In the second Ce site, Ce(2) is bonded in a 5-coordinate geometry to one N(2), one O(2), one O(4), one O(5), and one O(7) atom. The Ce(2)-N(2) bond length is 2.60 Å. The Ce(2)-O(2) bond length is 2.57 Å. The Ce(2)-O(4) bond length is 2.45 Å. The Ce(2)-O(5) bond length is 2.49 Å. The Ce(2)-O(7) bond length is 2.49 Å. There are thirteen 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 1.52 Å. The C(1)-N(1) bond length is 1.33 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1) and one H(1) atom. The C(2)-H(1) bond length is 0.95 Å. In the third C site, C(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 1.38 Å. The C(3)-H(2) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(3), one C(5), and one H(3) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-H(3) bond length is 0.95 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one N(1) atom. The C(5)-N(1) bond length is 1.35 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(6)-O(1) bond length is 1.25 Å. The C(6)-O(2) bond length is 1.25 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(7)-O(3) bond length is 1.26 Å. The C(7)-O(4) bond length is 1.25 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(2) atom. The C(8)-C(13) bond length is 1.50 Å. The C(8)-C(9) bond length is 1.39 Å. The C(8)-N(2) bond length is 1.32 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(8) and one H(4) atom. The C(9)-H(4) bond length is 0.95 Å. In the tenth C site, C(11) is bonded in a distorted single-bond geometry to one C(12) and one H(6) atom. The C(11)-C(12) bond length is 1.36 Å. The C(11)-H(6) bond length is 0.95 Å. In the eleventh C site, C(12) is bonded in a distorted trigonal planar geometry to one C(11), one C(14), and one N(2) atom. The C(12)-C(14) bond length is 1.50 Å. The C(12)-N(2) bond length is 1.34 Å. In the twelfth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(5), and one O(6) atom. The C(13)-O(5) bond length is 1.26 Å. The C(13)-O(6) bond length is 1.24 Å. In the thirteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(12), one O(7), and one O(8) atom. The C(14)-O(7) bond length is 1.27 Å. The C(14)-O(8) 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 Ce(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 Ce(2), one C(12), and one C(8) atom. 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) 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(9) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(11) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ce(1) and one C(6) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ce(2) and one C(6) atom. In the third O site, O(7) is bonded in a bent 120 degrees geometry to one Ce(2) and one C(14) atom. In the fourth O site, O(8) is bonded in a bent 150 degrees geometry to one Ce(1) and one C(14) atom. In the fifth O site, O(3) is bonded in a bent 120 degrees geometry to one Ce(1) and one C(7) atom. In the sixth O site, O(4) is bonded in a bent 150 degrees geometry to one Ce(2) and one C(7) atom. In the seventh O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ce(2) and one C(13) atom. In the eighth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Ce(1) and one C(13) atom. Linkers: 16 [O]C(=O)c1cccc(C([O])=O)n1. Metal clusters: 16 [Ce]. The MOF has largest included sphere 9.53 A, density 1.05 g/cm3, surface area 3179.02 m2/g, accessible volume 0.66 cm3/g

QUVFAP_clean

ErC7PNH7O9 crystallizes in the orthorhombic P2_12_12_1 space group. There are two inequivalent Er sites. In the first Er site, Er(1) is bonded to one O(10), one O(11), one O(14), one O(5), one O(7), one O(8), and one O(9) atom to form distorted ErO7 pentagonal bipyramids that share a cornercorner with one P(2)CO3 tetrahedra. The Er(1)-O(10) bond length is 2.32 Å. The Er(1)-O(11) bond length is 2.37 Å. The Er(1)-O(14) bond length is 2.39 Å. The Er(1)-O(5) bond length is 2.25 Å. The Er(1)-O(7) bond length is 2.37 Å. The Er(1)-O(8) bond length is 2.34 Å. The Er(1)-O(9) bond length is 2.38 Å. In the second Er site, Er(2) is bonded in a 8-coordinate geometry to one O(12), one O(13), one O(15), one O(16), one O(17), one O(18), one O(2), and one O(4) atom. The Er(2)-O(12) bond length is 2.37 Å. The Er(2)-O(13) bond length is 2.42 Å. The Er(2)-O(15) bond length is 2.41 Å. The Er(2)-O(16) bond length is 2.43 Å. The Er(2)-O(17) bond length is 2.38 Å. The Er(2)-O(18) bond length is 2.38 Å. The Er(2)-O(2) bond length is 2.22 Å. The Er(2)-O(4) bond length is 2.31 Å. There are fourteen inequivalent C sites. In the first C site, C(1) is bonded to one P(1); one N(1); and two equivalent H(5,6) atoms to form distorted corner-sharing CPH2N tetrahedra. The C(1)-P(1) bond length is 1.81 Å. The C(1)-N(1) bond length is 1.51 Å. Both C(1)-H(5,6) bond lengths are 0.97 Å. In the second C site, C(2) is bonded to one P(2); one N(1); and two equivalent H(7,8) atoms to form distorted corner-sharing CPH2N tetrahedra. The C(2)-P(2) bond length is 1.85 Å. The C(2)-N(1) bond length is 1.49 Å. Both C(2)-H(7,8) bond lengths are 0.97 Å. In the third C site, C(3) is bonded in a 3-coordinate geometry to one C(4); one N(1); and two equivalent H(9,10) atoms. The C(3)-C(4) bond length is 1.51 Å. The C(3)-N(1) bond length is 1.46 Å. Both C(3)-H(9,10) bond lengths are 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(8) atom. The C(4)-C(5) bond length is 1.35 Å. The C(4)-C(8) 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(11) atom. The C(5)-H(11) 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(12) atom. The C(6)-C(7) bond length is 1.31 Å. The C(6)-H(12) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(6), one N(2), and one H(13) atom. The C(7)-N(2) bond length is 1.32 Å. The C(7)-H(13) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(4), one N(2), and one H(14) atom. The C(8)-N(2) bond length is 1.37 Å. The C(8)-H(14) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to 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 1.28 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one O(10) and one O(9) atom. The C(10)-O(10) bond length is 1.24 Å. The C(10)-O(9) bond length is 1.22 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one O(11) and one O(12) atom. The C(11)-O(11) bond length is 1.25 Å. The C(11)-O(12) bond length is 1.27 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one O(13) and one O(14) atom. The C(12)-O(13) bond length is 1.26 Å. The C(12)-O(14) bond length is 1.27 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one O(15) and one O(16) atom. The C(13)-O(15) bond length is 1.23 Å. The C(13)-O(16) bond length is 1.23 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one O(17) and one O(18) atom. The C(14)-O(17) bond length is 1.27 Å. The C(14)-O(18) bond length is 1.26 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a distorted tetrahedral geometry to one C(1), one O(1), one O(2), and one O(3) atom. The P(1)-O(1) bond length is 1.47 Å. The P(1)-O(2) bond length is 1.48 Å. The P(1)-O(3) bond length is 1.56 Å. In the second P site, P(2) is bonded to one C(2), one O(4), one O(5), and one O(6) atom to form distorted PCO3 tetrahedra that share a cornercorner with one Er(1)O7 pentagonal bipyramid. The P(2)-O(4) bond length is 1.50 Å. The P(2)-O(5) bond length is 1.48 Å. The P(2)-O(6) bond length is 1.56 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted single-bond geometry to one C(1), one C(2), one C(3), and one H(3) atom. The N(1)-H(3) bond length is 0.91 Å. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(7), one C(8), and one H(4) atom. The N(2)-H(4) bond length is 0.86 Å. There are eleven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(3) atom. The H(1)-O(3) bond length is 0.82 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(6) atom. The H(2)-O(6) bond length is 0.82 Å. In the third H site, H(3) is bonded in a single-bond geometry to one N(1) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one N(2) atom. In the fifth H site, H(5,6) is bonded in a single-bond geometry to one C(1) atom. In the sixth H site, H(7,8) is bonded in a single-bond geometry to one C(2) atom. In the seventh H site, H(9,10) is bonded in a single-bond geometry to one C(3) atom. In the eighth H site, H(11) is bonded in a single-bond geometry to one C(5) atom. In the ninth H site, H(12) is bonded in a single-bond geometry to one C(6) atom. In the tenth H site, H(13) is bonded in a single-bond geometry to one C(7) atom. In the eleventh H site, H(14) is bonded in a single-bond geometry to one C(8) atom. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Er(2) and one P(1) atom. In the third O site, O(3) is bonded in a water-like geometry to one P(1) and one H(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Er(2) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Er(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one P(2) and one H(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Er(1) and one C(9) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Er(1) and one C(9) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Er(1) and one C(10) atom. In the tenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one Er(1) and one C(12) atom. In the eleventh O site, O(15) is bonded in a distorted bent 120 degrees geometry to one Er(2) and one C(13) atom. In the twelfth O site, O(16) is bonded in a distorted bent 120 degrees geometry to one Er(2) and one C(13) atom. In the thirteenth O site, O(17) is bonded in a bent 120 degrees geometry to one Er(2) and one C(14) atom. In the fourteenth O site, O(18) is bonded in a distorted bent 120 degrees geometry to one Er(2) and one C(14) atom. In the fifteenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Er(1) and one C(10) atom. In the sixteenth O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Er(1) and one C(11) atom. In the seventeenth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Er(2) and one C(11) atom. In the eighteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Er(2) and one C(12) atom. Linkers: 4 [O]P(=O)(C[NH](CP(=O)(O)[O])CC1=CN[CH]C=C1)O ,11 [O]C(=O)C([O])=O. Metal clusters: 8 [Er]. The MOF has largest included sphere 3.98 A, density 2.16 g/cm3, surface area 2681.22 m2/g, accessible volume 0.14 cm3/g

TEJGEW_clean

GdC7H4(NO3)2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 9-coordinate geometry to one N(1), one N(3), one O(1), one O(10), one O(11), one O(12), one O(4), one O(5), and one O(9) atom. The Gd(1)-N(1) bond length is 2.64 Å. The Gd(1)-N(3) bond length is 2.58 Å. The Gd(1)-O(1) bond length is 2.45 Å. The Gd(1)-O(10) bond length is 2.44 Å. The Gd(1)-O(11) bond length is 2.42 Å. The Gd(1)-O(12) bond length is 2.51 Å. The Gd(1)-O(4) bond length is 2.44 Å. The Gd(1)-O(5) bond length is 2.42 Å. The Gd(1)-O(9) bond length is 2.50 Å. In the second Gd site, Gd(2) is bonded in a distorted pentagonal planar geometry to one O(2), one O(3), one O(6), one O(7), and one O(8) atom. The Gd(2)-O(2) bond length is 2.32 Å. The Gd(2)-O(3) bond length is 2.42 Å. The Gd(2)-O(6) bond length is 2.35 Å. The Gd(2)-O(7) bond length is 2.39 Å. The Gd(2)-O(8) bond length is 2.37 Å. There are fourteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(4), one N(1), and one N(2) atom. The C(1)-C(4) bond length is 1.50 Å. The C(1)-N(1) bond length is 1.35 Å. The C(1)-N(2) bond length is 1.36 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one N(1) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-C(5) bond length is 1.49 Å. The C(2)-N(1) 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(6), and one N(2) atom. The C(3)-C(6) bond length is 1.50 Å. The C(3)-N(2) bond length is 1.39 Å. In the fourth C site, C(4) is bonded in a trigonal non-coplanar geometry to one C(1); one H(5); and two equivalent H(3,4) atoms. The C(4)-H(5) bond length is 0.96 Å. Both C(4)-H(3,4) bond lengths are 0.96 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(5)-O(1) bond length is 1.26 Å. The C(5)-O(2) bond length is 1.25 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(3), and one O(4) atom. The C(6)-O(3) bond length is 1.25 Å. The C(6)-O(4) bond length is 1.27 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(10), one N(3), and one N(4) atom. The C(7)-C(10) bond length is 1.49 Å. The C(7)-N(3) bond length is 1.33 Å. The C(7)-N(4) bond length is 1.36 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one N(3) atom. The C(8)-N(3) bond length is 1.38 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one N(4) atom. The C(9)-N(4) bond length is 1.39 Å. In the tenth C site, C(10) is bonded in a trigonal non-coplanar geometry to one C(7) and three equivalent H(6,7,8) atoms. All C(10)-H(6,7,8) bond lengths are 0.96 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(11)-O(5) bond length is 1.27 Å. The C(11)-O(6) bond length is 1.26 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one O(7) and one O(8) atom. The C(12)-O(7) bond length is 1.26 Å. The C(12)-O(8) bond length is 1.27 Å. In the thirteenth 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 1.26 Å. The C(13)-O(9) bond length is 1.26 Å. In the fourteenth 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 water-like geometry to one Gd(1), one C(1), and one C(2) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one H(1) atom. The N(2)-H(1) bond length is 0.86 Å. In the third N site, N(3) is bonded in a distorted water-like geometry to one Gd(1), one C(7), and one C(8) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one C(7), one C(9), and one H(2) atom. The N(4)-H(2) bond length is 0.86 Å. There are five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(4) atom. In the third H site, H(3,4) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(6,7,8) is bonded in a single-bond geometry to one C(10) 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 Gd(1) and one C(5) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Gd(2) and one C(5) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Gd(2) and one C(6) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Gd(1) and one C(6) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Gd(1) and one C(11) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Gd(2) and one C(11) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Gd(2) and one C(12) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Gd(2) and one C(12) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Gd(1) and one C(13) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Gd(1) and one C(13) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Gd(1) and one C(14) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Gd(1) and one C(14) atom. Linkers: 8 Cc1nc(C([O])=O)c(C([O])=O)[nH]1 ,4 [O]C(=O)C([O])=O. Metal clusters: 8 [Gd]. The MOF has largest included sphere 4.66 A, density 1.92 g/cm3, surface area 2655.94 m2/g, accessible volume 0.21 cm3/g

CUVHIL02_clean_h

NdC9NH2O6I3 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 7-coordinate geometry to one O(13), one O(14), one O(3), one O(4), one O(5), and two equivalent O(6) atoms. The Nd(1)-O(13) bond length is 2.48 Å. The Nd(1)-O(14) bond length is 2.63 Å. The Nd(1)-O(3) bond length is 2.44 Å. The Nd(1)-O(4) bond length is 2.45 Å. The Nd(1)-O(5) bond length is 2.58 Å. There is one shorter (2.44 Å) and one longer (2.63 Å) Nd(1)-O(6) bond length. In the second Nd site, Nd(2,3) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(11), one O(2), one O(9), and two equivalent O(12) atoms. The Nd(2,3)-O(1) bond length is 2.48 Å. The Nd(2,3)-O(10) bond length is 2.45 Å. The Nd(2,3)-O(11) bond length is 2.58 Å. The Nd(2,3)-O(2) bond length is 2.63 Å. The Nd(2,3)-O(9) bond length is 2.44 Å. There is one shorter (2.44 Å) and one longer (2.63 Å) Nd(2,3)-O(12) bond length. There are twenty-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(2) atom. The C(1)-C(2) bond length is 1.52 Å. The C(1)-O(1) bond length is 1.22 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(8) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-C(8) bond length is 1.40 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one I(1) atom. The C(3)-C(4) bond length is 1.41 Å. The C(3)-I(1) bond length is 2.10 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(6) atom. The C(4)-C(5) bond length is 1.53 Å. The C(4)-C(6) bond length is 1.39 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(3), and one O(4) atom. The C(5)-O(3) bond length is 1.25 Å. The C(5)-O(4) bond length is 1.25 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(4), one C(7), and one I(2) atom. The C(6)-C(7) bond length is 1.43 Å. The C(6)-I(2) bond length is 2.10 Å. In the seventh C site, C(7) is bonded in a single-bond geometry to one C(6), one C(8), and one N(1) atom. The C(7)-C(8) bond length is 1.39 Å. The C(7)-N(1) bond length is 1.38 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(2), one C(7), and one I(3) atom. The C(8)-I(3) bond length is 2.10 Å. In the ninth C site, C(9) is bonded in a bent 120 degrees geometry to one O(5) and one O(6) atom. The C(9)-O(5) bond length is 1.24 Å. The C(9)-O(6) bond length is 1.22 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(7), and one O(8) atom. The C(10)-C(11) bond length is 1.52 Å. The C(10)-O(7) bond length is 1.22 Å. The C(10)-O(8) bond length is 1.28 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(17) atom. The C(11)-C(12) bond length is 1.38 Å. The C(11)-C(17) bond length is 1.40 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one I(4) atom. The C(12)-C(13) bond length is 1.41 Å. The C(12)-I(4) bond length is 2.10 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 1.53 Å. The C(13)-C(15) bond length is 1.39 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(10), and one O(9) atom. The C(14)-O(10) bond length is 1.25 Å. The C(14)-O(9) bond length is 1.25 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(13), one C(16), and one I(5) atom. The C(15)-C(16) bond length is 1.43 Å. The C(15)-I(5) bond length is 2.10 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(2) atom. The C(16)-C(17) bond length is 1.39 Å. The C(16)-N(2) bond length is 1.38 Å. In the seventeenth C site, C(17) is bonded in a trigonal planar geometry to one C(11), one C(16), and one I(6) atom. The C(17)-I(6) bond length is 2.10 Å. In the eighteenth C site, C(18,27) is bonded in a bent 120 degrees geometry to one O(11) and one O(12) atom. The C(18,27)-O(11) bond length is 1.24 Å. The C(18,27)-O(12) bond length is 1.22 Å. In the nineteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one C(20), one O(13), and one O(14) atom. The C(19)-C(20) bond length is 1.52 Å. The C(19)-O(13) bond length is 1.22 Å. The C(19)-O(14) bond length is 1.28 Å. In the twentieth C site, C(20) is bonded in a trigonal planar geometry to one C(19), one C(21), and one C(26) atom. The C(20)-C(21) bond length is 1.38 Å. The C(20)-C(26) bond length is 1.40 Å. In the twenty-first C site, C(21) is bonded in a trigonal planar geometry to one C(20), one C(22), and one I(7) atom. The C(21)-C(22) bond length is 1.41 Å. The C(21)-I(7) bond length is 2.10 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 1.53 Å. The C(22)-C(24) bond length is 1.39 Å. In the twenty-third C site, C(23) is bonded in a distorted bent 120 degrees geometry to one C(22), one O(15), and one O(16) atom. The C(23)-O(15) bond length is 1.25 Å. The C(23)-O(16) bond length is 1.25 Å. In the twenty-fourth C site, C(24) is bonded in a trigonal planar geometry to one C(22), one C(25), and one I(8) atom. The C(24)-C(25) bond length is 1.43 Å. The C(24)-I(8) bond length is 2.10 Å. In the twenty-fifth C site, C(25) is bonded in a single-bond geometry to one C(24), one C(26), and one N(3) atom. The C(25)-C(26) bond length is 1.39 Å. The C(25)-N(3) bond length is 1.38 Å. In the twenty-sixth C site, C(26) is bonded in a trigonal planar geometry to one C(20), one C(25), and one I(9) atom. The C(26)-I(9) bond length is 2.10 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one C(7) and two equivalent H(1,2) atoms. Both N(1)-H(1,2) bond lengths are 1.11 Å. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(16), one H(3), and one H(4) atom. The N(2)-H(3) bond length is 1.11 Å. The N(2)-H(4) bond length is 1.11 Å. In the third N site, N(3) is bonded in a trigonal planar geometry to one C(25), one H(5), and one H(6) atom. The N(3)-H(5) bond length is 1.11 Å. The N(3)-H(6) bond length is 1.11 Å. There are five inequivalent H sites. In the first H site, H(1,2) is bonded in a single-bond geometry to one N(1) atom. In the second H site, H(3) is bonded in a single-bond geometry to one N(2) atom. In the third H site, H(4) is bonded in a single-bond geometry to one N(2) 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 N(3) atom. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Nd(2,3) and one C(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Nd(2,3) and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Nd(1) and one C(5) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Nd(1) and one C(5) atom. In the fifth O site, O(5) is bonded in a distorted L-shaped geometry to one Nd(1) and one C(9) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Nd(1) and one C(9) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Nd(2,3) and one C(10) atom. The O(7)-Nd(2,3) bond length is 2.48 Å. In the eighth O site, O(8) is bonded in a single-bond geometry to one Nd(2,3) and one C(10) atom. The O(8)-Nd(2,3) bond length is 2.63 Å. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Nd(2,3) and one C(14) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Nd(2,3) and one C(14) atom. In the eleventh O site, O(11) is bonded in a distorted L-shaped geometry to one Nd(2,3) and one C(18,27) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to two equivalent Nd(2,3) and one C(18,27) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Nd(1) and one C(19) atom. In the fourteenth O site, O(14) is bonded in a single-bond geometry to one Nd(1) and one C(19) atom. In the fifteenth O site, O(15) is bonded in a distorted single-bond geometry to one Nd(2,3) and one C(23) atom. The O(15)-Nd(2,3) bond length is 2.44 Å. In the sixteenth O site, O(16) is bonded in a distorted single-bond geometry to one Nd(2,3) and one C(23) atom. The O(16)-Nd(2,3) bond length is 2.45 Å. In the seventeenth O site, O(17) is bonded in a distorted L-shaped geometry to one Nd(2,3) and one C(18,27) atom. The O(17)-Nd(2,3) bond length is 2.58 Å. The O(17)-C(18,27) bond length is 1.24 Å. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to two equivalent Nd(2,3) and one C(18,27) atom. There is one shorter (2.44 Å) and one longer (2.63 Å) O(18)-Nd(2,3) bond length. The O(18)-C(18,27) bond length is 1.22 Å. There are nine inequivalent I sites. In the first I site, I(1) is bonded in a single-bond geometry to one C(3) atom. In the second I site, I(2) is bonded in a single-bond geometry to one C(6) atom. In the third I site, I(3) is bonded in a single-bond geometry to one C(8) atom. In the fourth I site, I(4) is bonded in a single-bond geometry to one C(12) atom. In the fifth I site, I(5) is bonded in a single-bond geometry to one C(15) atom. In the sixth I site, I(6) is bonded in a single-bond geometry to one C(17) atom. In the seventh I site, I(7) is bonded in a single-bond geometry to one C(21) atom. In the eighth I site, I(8) is bonded in a single-bond geometry to one C(24) atom. In the ninth I site, I(9) is bonded in a single-bond geometry to one C(26) atom. Linkers: 6 Nc1c(I)c(C([O])=O)c(I)c(C([O])=O)c1I. Metal clusters: 3 [C]1O[Nd]234(O1)O[C]O[Nd]1(O[C]O1)(O[C]O2)(O[C]O3)O[C]O4. RCSR code: nbo. The MOF has largest included sphere 12.82 A, density 1.66 g/cm3, surface area 2310.53 m2/g, accessible volume 0.36 cm3/g

OREZES_clean

CaCu6C18H6(N2O7)3(CH2)6(C2H5S)6 crystallizes in the hexagonal P6_3 space group. The structure consists of twelve 02329_fluka molecules and twelve dimethyl sulfide molecules inside a CaCu6C18H6(N2O7)3 framework. In the CaCu6C18H6(N2O7)3 framework, Ca(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three equivalent O(4) atoms. All Ca(1)-O(1) bond lengths are 2.62 Å. All Ca(1)-O(2) bond lengths are 2.42 Å. All Ca(1)-O(4) bond lengths are 2.54 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one N(1), one O(1), one O(2), one O(3), and one O(7) atom to form corner-sharing CuNO4 square pyramids. The Cu(1)-N(1) bond length is 1.98 Å. The Cu(1)-O(1) bond length is 1.85 Å. The Cu(1)-O(2) bond length is 2.02 Å. The Cu(1)-O(3) bond length is 2.34 Å. The Cu(1)-O(7) bond length is 2.08 Å. In the second Cu site, Cu(2) is bonded to one N(2), one O(1), one O(4), one O(5), and one O(6) atom to form corner-sharing CuNO4 square pyramids. The Cu(2)-N(2) bond length is 1.90 Å. The Cu(2)-O(1) bond length is 2.02 Å. The Cu(2)-O(4) bond length is 1.99 Å. The Cu(2)-O(5) bond length is 2.26 Å. The Cu(2)-O(6) bond length is 2.00 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 1.37 Å. The C(1)-O(3) bond length is 1.27 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one N(1) and one O(6) atom. The C(2)-N(1) bond length is 1.14 Å. The C(2)-O(6) bond length is 1.55 Å. In the third C site, C(3) is bonded in a 2-coordinate geometry to one N(2) and one O(7) atom. The C(3)-N(2) bond length is 1.38 Å. The C(3)-O(7) bond length is 1.19 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one O(4) and one O(5) atom. The C(4)-O(4) bond length is 1.21 Å. The C(4)-O(5) bond length is 1.42 Å. In the fifth C site, C(5) is bonded in a 2-coordinate geometry to one N(2) and one H(1) atom. The C(5)-N(2) bond length is 1.50 Å. The C(5)-H(1) bond length is 1.00 Å. In the sixth C site, C(9) is bonded in a 1-coordinate geometry to one N(1) and one H(9) atom. The C(9)-N(1) bond length is 1.45 Å. The C(9)-H(9) bond length is 1.00 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal non-coplanar geometry to one Cu(1), one C(2), and one C(9) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(2), one C(3), 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(5) atom. In the second H site, H(9) is bonded in a single-bond geometry to one C(9) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one Cu(1), and one Cu(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one Cu(1), and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one Cu(2), and one C(4) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(4) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one Cu(2) and one C(2) atom. In the seventh O site, O(7) is bonded in a water-like geometry to one Cu(1) and one C(3) atom. Linkers: 6 CSCC[C@@H]([N]C(=O)C(=O)[N][C@H](CCSC)C([O])=O)C([O])=O. Metal clusters: 2 [Ca] ,12 [Cu]. The MOF has largest included sphere 6.25 A, density 1.40 g/cm3, surface area 3622.45 m2/g, accessible volume 0.32 cm3/g

PEFRID_clean

SmC18H9(NO2)3 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 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Sm(1)-O(1) bond length is 2.38 Å. The Sm(1)-O(2) bond length is 2.42 Å. The Sm(1)-O(3) bond length is 2.36 Å. The Sm(1)-O(4) bond length is 2.41 Å. The Sm(1)-O(5) bond length is 2.34 Å. The Sm(1)-O(6) bond length is 2.42 Å. In the second Sm site, Sm(2) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) atom. The Sm(2)-O(10) bond length is 2.43 Å. The Sm(2)-O(11) bond length is 2.44 Å. The Sm(2)-O(12) bond length is 2.34 Å. The Sm(2)-O(7) bond length is 2.41 Å. The Sm(2)-O(8) bond length is 2.39 Å. The Sm(2)-O(9) bond length is 2.38 Å. There are thirty-six inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(5), and one C(6) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-C(5) bond length is 1.39 Å. The C(1)-C(6) bond length is 1.55 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one N(1), and one H(1) atom. The C(2)-N(1) bond length is 1.39 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(3), one C(4), and one N(1) atom. The C(3)-C(3) bond length is 1.30 Å. The C(3)-C(4) bond length is 1.39 Å. The C(3)-N(1) bond length is 1.39 Å. In the fourth C site, C(4) is bonded in a single-bond geometry to one C(3) and one H(2) atom. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a single-bond geometry to one C(1) 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 bent 120 degrees geometry to one C(1), one O(4), and one O(9) atom. The C(6)-O(4) bond length is 1.29 Å. The C(6)-O(9) bond length is 1.23 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(8) atom. The C(7)-C(11) bond length is 1.39 Å. The C(7)-C(12) bond length is 1.42 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 N(2), and one H(4) atom. The C(8)-N(2) bond length is 1.39 Å. The C(8)-H(4) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(10), one C(9), and one N(2) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-C(9) bond length is 1.47 Å. The C(9)-N(2) bond length is 1.39 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 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 twelfth C site, C(12) is bonded in a bent 120 degrees geometry to one C(7), one O(1), and one O(10) atom. The C(12)-O(1) bond length is 1.25 Å. The C(12)-O(10) bond length is 1.22 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(14), one C(17), and one C(18) atom. The C(13)-C(14) bond length is 1.39 Å. The C(13)-C(17) bond length is 1.39 Å. The C(13)-C(18) bond length is 1.49 Å. In the fourteenth C site, C(14) is bonded in a 3-coordinate geometry to one C(13), one N(3), and one H(7) atom. The C(14)-N(3) bond length is 1.39 Å. The C(14)-H(7) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a distorted trigonal planar geometry to one C(16), one C(21), and one N(3) atom. The C(15)-C(16) bond length is 1.39 Å. The C(15)-C(21) bond length is 1.42 Å. The C(15)-N(3) bond length is 1.39 Å. In the sixteenth C site, C(16) is bonded in a single-bond geometry to one C(15) and one H(8) atom. The C(16)-H(8) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a single-bond geometry to one C(13) 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 bent 120 degrees geometry to one C(13), one O(2), and one O(8) atom. The C(18)-O(2) bond length is 1.23 Å. The C(18)-O(8) bond length is 1.27 Å. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one C(20), one C(23), and one C(24) atom. The C(19)-C(20) bond length is 1.39 Å. The C(19)-C(23) bond length is 1.39 Å. The C(19)-C(24) bond length is 1.48 Å. In the twentieth C site, C(20) is bonded in a 3-coordinate geometry to one C(19), one N(4), and one H(10) atom. The C(20)-N(4) bond length is 1.39 Å. The C(20)-H(10) bond length is 0.93 Å. In the twenty-first C site, C(21) is bonded in a distorted trigonal planar geometry to one C(15), one C(22), and one N(4) atom. The C(21)-C(22) bond length is 1.39 Å. The C(21)-N(4) bond length is 1.39 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(11) atom. The C(22)-C(23) bond length is 1.39 Å. The C(22)-H(11) 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(19), one C(22), and one H(12) atom. The C(23)-H(12) bond length is 0.93 Å. In the twenty-fourth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one C(19), one O(5), and one O(7) atom. The C(24)-O(5) bond length is 1.26 Å. The C(24)-O(7) bond length is 1.23 Å. In the twenty-fifth C site, C(25) is bonded in a trigonal planar geometry to one C(26), one C(29), and one C(30) atom. The C(25)-C(26) bond length is 1.39 Å. The C(25)-C(29) bond length is 1.39 Å. The C(25)-C(30) bond length is 1.48 Å. In the twenty-sixth C site, C(26) is bonded in a distorted bent 120 degrees geometry to one C(25), one N(5), and one H(13) atom. The C(26)-N(5) bond length is 1.39 Å. The C(26)-H(13) bond length is 0.93 Å. In the twenty-seventh C site, C(27) is bonded in a trigonal planar geometry to one C(28), one C(34), and one N(5) atom. The C(27)-C(28) bond length is 1.39 Å. The C(27)-C(34) bond length is 1.39 Å. The C(27)-N(5) bond length is 1.39 Å. In the twenty-eighth C site, C(28) is bonded in a single-bond geometry to one C(27) and one H(14) atom. The C(28)-H(14) bond length is 0.93 Å. In the twenty-ninth C site, C(29) is bonded in a distorted single-bond geometry to one C(25) and one H(15) atom. The C(29)-H(15) bond length is 0.93 Å. In the thirtieth C site, C(30) is bonded in a distorted bent 120 degrees geometry to one C(25), one O(12), and one O(6) atom. The C(30)-O(12) bond length is 1.23 Å. The C(30)-O(6) bond length is 1.22 Å. In the thirty-first C site, C(31) is bonded in a trigonal planar geometry to one C(32), one C(35), and one C(36) atom. The C(31)-C(32) bond length is 1.39 Å. The C(31)-C(35) bond length is 1.39 Å. The C(31)-C(36) bond length is 1.55 Å. In the thirty-second C site, C(32) is bonded in a single-bond geometry to one C(31) and one H(16) atom. The C(32)-H(16) bond length is 0.93 Å. In the thirty-third C site, C(33) is bonded in a single-bond geometry to one C(34) and one H(17) atom. The C(33)-C(34) bond length is 1.39 Å. The C(33)-H(17) bond length is 0.93 Å. In the thirty-fourth C site, C(34) is bonded in a distorted trigonal planar geometry to one C(27), one C(33), and one N(6) atom. The C(34)-N(6) bond length is 1.39 Å. In the thirty-fifth C site, C(35) is bonded in a distorted trigonal planar geometry to one C(31), one N(6), and one H(18) atom. The C(35)-N(6) bond length is 1.39 Å. The C(35)-H(18) bond length is 0.93 Å. In the thirty-sixth C site, C(36) is bonded in a distorted bent 120 degrees geometry to one C(31), one O(11), and one O(3) atom. The C(36)-O(11) bond length is 1.26 Å. The C(36)-O(3) bond length is 1.22 Å. There are six inequivalent N sites. In the first N site, N(6) is bonded in a bent 120 degrees geometry to one C(34) and one C(35) atom. In the second N site, N(1) is bonded in a bent 120 degrees geometry to one C(2) and one C(3) atom. In the third N site, N(2) is bonded in a bent 120 degrees geometry to one C(8) and one C(9) atom. In the fourth N site, N(3) is bonded in a bent 120 degrees geometry to one C(14) and one C(15) atom. In the fifth N site, N(4) is bonded in a bent 120 degrees geometry to one C(20) and one C(21) atom. In the sixth N site, N(5) is bonded in a bent 120 degrees geometry to one C(26) and one C(27) atom. There are eighteen 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(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(11) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(14) 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(20) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(22) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(23) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(26) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(28) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(29) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(32) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(33) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(35) atom. There are twelve inequivalent O sites. In the first O site, O(9) is bonded in a bent 150 degrees geometry to one Sm(2) and one C(6) atom. In the second O site, O(10) is bonded in a distorted water-like geometry to one Sm(2) and one C(12) atom. In the third O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Sm(2) and one C(36) atom. In the fourth O site, O(12) is bonded in a bent 150 degrees geometry to one Sm(2) and one C(30) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Sm(1) and one C(24) atom. In the sixth O site, O(1) is bonded in a distorted linear geometry to one Sm(1) and one C(12) atom. In the seventh O site, O(2) is bonded in a water-like geometry to one Sm(1) and one C(18) atom. In the eighth O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Sm(1) and one C(36) atom. In the ninth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Sm(1) and one C(6) atom. In the tenth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Sm(1) and one C(30) atom. In the eleventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Sm(2) and one C(24) atom. In the twelfth O site, O(8) is bonded in a distorted linear geometry to one Sm(2) and one C(18) atom. Linkers: 13 [O]C(=O)c1ccc(-c2ccc(C([O])=O)cn2)nc1. Metal clusters: 8 [Sm]. The MOF has largest included sphere 9.83 A, density 1.02 g/cm3, surface area 3444.68 m2/g, accessible volume 0.58 cm3/g

KOJZIT_clean

CuH10(C4O)4 crystallizes in the trigonal R-3m space group. Cu(1) is bonded in a distorted rectangular see-saw-like 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 eight 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 1.37 Å. The C(1)-C(6) bond length is 1.37 Å. The C(1)-C(7) 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), one C(3), and one H(1) atom. The C(2)-C(3) bond length is 1.41 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 1.38 Å. The C(3)-C(8) bond length is 1.50 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(4), and one C(5) atom. The C(4)-C(4) bond length is 1.51 Å. The C(4)-C(5) bond length is 1.39 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 1.39 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(2) atom. The C(6)-H(2) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a 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 1.26 Å. In the eighth C site, C(8) is bonded in a trigonal non-coplanar geometry to one C(3) and three equivalent H(3,4,5) atoms. All C(8)-H(3,4,5) bond lengths are 0.96 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(6) atom. In the third H site, H(3,4,5) is bonded in a single-bond geometry to one C(8) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(7) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(7) atom. Linkers: 6 Cc1cc(C([O])=O)c[c]c1-c1[c]cc(C([O])=O)cc1C. 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 16.20 A, density 0.51 g/cm3, surface area 4582.56 m2/g, accessible volume 1.58 cm3/g

FOBNAN_clean

Dy2H30(C19O6)3(CH)12 crystallizes in the monoclinic C2/c space group. The structure consists of forty-eight 02329_fluka molecules inside a Dy2H30(C19O6)3 framework. In the Dy2H30(C19O6)3 framework, Dy(1) is bonded in a 6-coordinate geometry to one O(3), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. The Dy(1)-O(3) bond length is 2.36 Å. The Dy(1)-O(5) bond length is 2.40 Å. The Dy(1)-O(6) bond length is 2.48 Å. The Dy(1)-O(7) bond length is 2.36 Å. The Dy(1)-O(8) bond length is 2.32 Å. The Dy(1)-O(9) bond length is 2.31 Å. There are twenty-nine inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(32), and one C(4) atom. The C(1)-C(2) bond length is 1.44 Å. The C(1)-C(32) bond length is 1.48 Å. The C(1)-C(4) bond length is 1.36 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(5), and one O(1) atom. The C(2)-C(5) bond length is 1.38 Å. The C(2)-O(1) bond length is 1.34 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(5), one C(6), and one C(7) atom. The C(3)-C(5) bond length is 1.41 Å. The C(3)-C(6) bond length is 1.43 Å. The C(3)-C(7) bond length is 1.44 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(1), one C(6), and one H(1) atom. The C(4)-C(6) bond length is 1.40 Å. The C(4)-H(1) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(30) atom. The C(5)-C(30) bond length is 1.50 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(3), one C(33), and one C(4) atom. The C(6)-C(33) bond length is 1.43 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(3) and one H(2) atom. The C(7)-H(2) bond length is 0.93 Å. In the eighth C site, C(35) is bonded in a water-like geometry to two equivalent C(13) and two equivalent H(6) atoms. Both C(35)-C(13) bond lengths are 1.51 Å. Both C(35)-H(6) bond lengths are 0.97 Å. In the ninth C site, C(10) is bonded in a distorted single-bond geometry to one C(13), one C(14), and one O(2) atom. The C(10)-C(13) bond length is 1.39 Å. The C(10)-C(14) bond length is 1.42 Å. The C(10)-O(2) bond length is 1.35 Å. In the tenth C site, C(11) is bonded in a bent 120 degrees geometry to one C(14), one O(3), and one O(9) atom. The C(11)-C(14) bond length is 1.49 Å. The C(11)-O(3) bond length is 1.27 Å. The C(11)-O(9) bond length is 1.24 Å. In the eleventh C site, C(12) is bonded in a trigonal planar geometry to one C(13), one C(16), and one C(17) atom. The C(12)-C(13) bond length is 1.39 Å. The C(12)-C(16) bond length is 1.42 Å. The C(12)-C(17) bond length is 1.42 Å. In the twelfth C site, C(13) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(35) atom. In the thirteenth C site, C(14) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(15) atom. The C(14)-C(15) bond length is 1.34 Å. In the fourteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(14), one C(16), and one H(7) atom. The C(15)-C(16) bond length is 1.42 Å. The C(15)-H(7) bond length is 0.93 Å. In the fifteenth C site, C(16) is bonded in a trigonal planar geometry to one C(12), one C(15), and one C(34) atom. The C(16)-C(34) bond length is 1.43 Å. In the sixteenth C site, C(17) is bonded in a single-bond geometry to one C(12) and one H(8) atom. The C(17)-H(8) bond length is 0.93 Å. In the seventeenth C site, C(20) is bonded in a trigonal planar geometry to one C(21), one C(23), and one C(28) atom. The C(20)-C(21) bond length is 1.42 Å. The C(20)-C(23) bond length is 1.41 Å. The C(20)-C(28) bond length is 1.42 Å. In the eighteenth C site, C(21) is bonded in a distorted single-bond geometry to one C(20) and one H(12) atom. The C(21)-H(12) bond length is 0.93 Å. In the nineteenth C site, C(23) is bonded in a trigonal planar geometry to one C(20), one C(24), and one C(29) atom. The C(23)-C(24) bond length is 1.41 Å. The C(23)-C(29) bond length is 1.41 Å. In the twentieth C site, C(24) is bonded in a distorted single-bond geometry to one C(23) and one H(14) atom. The C(24)-H(14) bond length is 0.93 Å. In the twenty-first C site, C(26) is bonded in a trigonal planar geometry to one C(27), one C(29), and one C(31) atom. The C(26)-C(27) bond length is 1.42 Å. The C(26)-C(29) bond length is 1.36 Å. The C(26)-C(31) bond length is 1.49 Å. In the twenty-second C site, C(27) is bonded in a 3-coordinate geometry to one C(26), one C(28), and one O(4) atom. The C(27)-C(28) bond length is 1.39 Å. The C(27)-O(4) bond length is 1.36 Å. In the twenty-third C site, C(28) is bonded in a trigonal planar geometry to one C(20), one C(27), and one C(30) atom. The C(28)-C(30) bond length is 1.53 Å. In the twenty-fourth C site, C(29) is bonded in a distorted single-bond geometry to one C(23), one C(26), and one H(16) atom. The C(29)-H(16) bond length is 0.93 Å. In the twenty-fifth C site, C(30) is bonded in a water-like geometry to one C(28), one C(5), one H(18), and one H(19) atom. The C(30)-H(18) bond length is 0.97 Å. The C(30)-H(19) bond length is 0.97 Å. In the twenty-sixth C site, C(31) is bonded in a distorted bent 120 degrees geometry to one C(26), one O(7), and one O(8) atom. The C(31)-O(7) bond length is 1.25 Å. The C(31)-O(8) bond length is 1.25 Å. In the twenty-seventh C site, C(32) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(5), and one O(6) atom. The C(32)-O(5) bond length is 1.27 Å. The C(32)-O(6) bond length is 1.27 Å. In the twenty-eighth C site, C(33) is bonded in a distorted single-bond geometry to one C(6) and one H(20) atom. The C(33)-H(20) bond length is 0.93 Å. In the twenty-ninth C site, C(34) is bonded in a distorted single-bond geometry to one C(16) and one H(21) atom. The C(34)-H(21) 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(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 O(1) atom. The H(5)-O(1) bond length is 0.82 Å. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(35) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(15) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(17) atom. In the seventh H site, H(11) is bonded in a single-bond geometry to one O(2) atom. The H(11)-O(2) bond length is 0.82 Å. In the eighth H site, H(12) is bonded in a single-bond geometry to one C(21) atom. In the ninth H site, H(14) is bonded in a single-bond geometry to one C(24) atom. In the tenth H site, H(16) is bonded in a single-bond geometry to one C(29) atom. In the eleventh H site, H(17) is bonded in a single-bond geometry to one O(4) atom. The H(17)-O(4) bond length is 0.82 Å. In the twelfth H site, H(18) is bonded in a single-bond geometry to one C(30) atom. In the thirteenth H site, H(19) is bonded in a single-bond geometry to one C(30) atom. In the fourteenth H site, H(20) is bonded in a single-bond geometry to one C(33) atom. In the fifteenth H site, H(21) is bonded in a single-bond geometry to one C(34) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one C(2) and one H(5) atom. In the second O site, O(2) is bonded in a water-like geometry to one C(10) and one H(11) atom. In the third O site, O(6) is bonded in a distorted single-bond geometry to one Dy(1) and one C(32) atom. In the fourth O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Dy(1) and one C(31) atom. In the fifth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Dy(1) and one C(31) atom. In the sixth O site, O(9) is bonded in a distorted linear geometry to one Dy(1) and one C(11) atom. In the seventh O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Dy(1) and one C(11) atom. In the eighth O site, O(4) is bonded in a water-like geometry to one C(27) and one H(17) atom. In the ninth O site, O(5) is bonded in a distorted single-bond geometry to one Dy(1) and one C(32) atom. Linkers: 12 [O]C(=O)c1cc2ccccc2c(Cc2c(O)c(C([O])=O)cc3ccccc23)c1O. Metal clusters: 4 [C]1O[Dy]234(O1)O[C]O[Dy]1(O[C]O1)(O[C]O2)(O[C]O3)O[C]O4. RCSR code: pcu. The MOF has largest included sphere 8.70 A, density 0.87 g/cm3, surface area 3851.31 m2/g, accessible volume 0.71 cm3/g

AYUWUM_clean

Na3C29H30S7O17CHO2 crystallizes in the triclinic P-1 space group. The structure consists of two formic acid molecules inside a Na3C29H30S7O17 framework. In the Na3C29H30S7O17 framework, there are three inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(17), one O(19), one O(8), and two equivalent O(16) atoms to form distorted edge-sharing NaO5 square pyramids. The Na(1)-O(17) bond length is 2.38 Å. The Na(1)-O(19) bond length is 2.53 Å. The Na(1)-O(8) bond length is 2.44 Å. There is one shorter (2.46 Å) and one longer (2.54 Å) Na(1)-O(16) bond length. In the second Na site, Na(2) is bonded in a rectangular see-saw-like geometry to one O(17), one O(19), and two equivalent O(18) atoms. The Na(2)-O(17) bond length is 2.39 Å. The Na(2)-O(19) bond length is 2.51 Å. There is one shorter (2.43 Å) and one longer (2.50 Å) Na(2)-O(18) bond length. In the third Na site, Na(3) is bonded in a 4-coordinate geometry to one S(3), one O(15), one O(3), one O(4), and one O(7) atom. The Na(3)-S(3) bond length is 3.18 Å. The Na(3)-O(15) bond length is 2.53 Å. The Na(3)-O(3) bond length is 2.59 Å. The Na(3)-O(4) bond length is 2.34 Å. The Na(3)-O(7) bond length is 2.29 Å. There are twenty-nine inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(2), one C(6), and one O(1) atom. The C(1)-C(2) bond length is 1.40 Å. The C(1)-C(6) bond length is 1.40 Å. The C(1)-O(1) bond length is 1.34 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one S(4) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-S(4) bond length is 1.78 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 1.39 Å. The C(3)-H(1) bond length is 0.98 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one S(7) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-S(7) bond length is 1.78 Å. In the fifth C site, C(5) is bonded in a single-bond geometry to one C(4), one C(6), and one H(2) atom. The C(5)-C(6) bond length is 1.40 Å. The C(5)-H(2) bond length is 0.92 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(1), one C(5), and one S(1) atom. The C(6)-S(1) bond length is 1.77 Å. In the seventh C site, C(7) is bonded in a single-bond geometry to one C(12), one C(8), and one O(2) atom. The C(7)-C(12) bond length is 1.39 Å. The C(7)-C(8) bond length is 1.39 Å. The C(7)-O(2) bond length is 1.38 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(2) atom. The C(8)-C(9) bond length is 1.39 Å. The C(8)-S(2) bond length is 1.79 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(3) atom. The C(9)-C(10) bond length is 1.40 Å. The C(9)-H(3) bond length is 1.07 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(27), and one C(9) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-C(27) bond length is 1.53 Å. In the eleventh C site, C(11) is bonded in a single-bond geometry to one C(10), one C(12), and one H(4) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-H(4) 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(7), and one S(1) atom. The C(12)-S(1) bond length is 1.79 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(14), one C(18), and one O(3) atom. The C(13)-C(14) bond length is 1.40 Å. The C(13)-C(18) bond length is 1.41 Å. The C(13)-O(3) bond length is 1.35 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(3) atom. The C(14)-C(15) bond length is 1.40 Å. The C(14)-S(3) bond length is 1.78 Å. In the fifteenth C site, C(15) is bonded in a single-bond geometry to one C(14), one C(16), and one H(5) atom. The C(15)-C(16) bond length is 1.38 Å. The C(15)-H(5) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a trigonal planar geometry to one C(15), one C(17), and one S(5) atom. The C(16)-C(17) bond length is 1.39 Å. The C(16)-S(5) bond length is 1.78 Å. In the seventeenth C site, C(17) is bonded in a distorted single-bond geometry to one C(16), one C(18), and one H(6) atom. The C(17)-C(18) bond length is 1.38 Å. The C(17)-H(6) bond length is 0.90 Å. In the eighteenth C site, C(18) is bonded in a trigonal planar geometry to one C(13), one C(17), and one S(2) atom. The C(18)-S(2) bond length is 1.79 Å. In the nineteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(20), one C(24), and one O(4) atom. The C(19)-C(20) bond length is 1.40 Å. The C(19)-C(24) bond length is 1.39 Å. The C(19)-O(4) bond length is 1.35 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 1.39 Å. The C(20)-S(3) bond length is 1.79 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 1.38 Å. The C(21)-H(7) bond length is 1.13 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 S(6) atom. The C(22)-C(23) bond length is 1.39 Å. The C(22)-S(6) bond length is 1.78 Å. In the twenty-third C site, C(23) is bonded in a distorted single-bond geometry to one C(22), one C(24), and one H(8) atom. The C(23)-C(24) bond length is 1.39 Å. The C(23)-H(8) bond length is 0.94 Å. In the twenty-fourth C site, C(24) is bonded in a trigonal planar geometry to one C(19), one C(23), and one S(4) atom. The C(24)-S(4) bond length is 1.79 Å. In the twenty-fifth C site, C(25) is bonded in a distorted trigonal non-coplanar geometry to one H(18), one H(19), and one O(2) atom. The C(25)-H(18) bond length is 1.05 Å. The C(25)-H(19) bond length is 0.96 Å. The C(25)-O(2) bond length is 1.44 Å. In the twenty-sixth C site, C(27) is bonded in a tetrahedral geometry to one C(10), one C(28), one C(29), and one C(30) atom. The C(27)-C(28) bond length is 1.52 Å. The C(27)-C(29) bond length is 1.52 Å. The C(27)-C(30) bond length is 1.51 Å. In the twenty-seventh C site, C(28) is bonded in a distorted trigonal non-coplanar geometry to one C(27), one H(10), one H(11), and one H(9) atom. The C(28)-H(10) bond length is 0.95 Å. The C(28)-H(11) bond length is 1.16 Å. The C(28)-H(9) bond length is 0.97 Å. In the twenty-eighth C site, C(29) is bonded in a trigonal non-coplanar geometry to one C(27), one H(12), one H(13), and one H(14) atom. The C(29)-H(12) bond length is 0.93 Å. The C(29)-H(13) bond length is 0.95 Å. The C(29)-H(14) bond length is 0.97 Å. In the twenty-ninth C site, C(30) is bonded in a distorted trigonal non-coplanar geometry to one C(27), one H(15), one H(16), and one H(17) atom. The C(30)-H(15) bond length is 0.95 Å. The C(30)-H(16) bond length is 1.11 Å. The C(30)-H(17) bond length is 0.97 Å. There are thirty 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(9) 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(15) 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(21) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(23) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(28) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(28) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(28) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(29) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(29) 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(30) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(30) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(30) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(25) atom. In the nineteenth H site, H(19) is bonded in a single-bond geometry to one C(25) atom. In the twentieth H site, H(21) is bonded in a single-bond geometry to one O(1) atom. The H(21)-O(1) bond length is 0.88 Å. In the twenty-first H site, H(22) is bonded in a single-bond geometry to one O(3) atom. The H(22)-O(3) bond length is 0.97 Å. In the twenty-second H site, H(23) is bonded in a single-bond geometry to one O(4) atom. The H(23)-O(4) bond length is 0.94 Å. In the twenty-third H site, H(24) is bonded in a single-bond geometry to one O(16) atom. The H(24)-O(16) bond length is 0.92 Å. In the twenty-fourth H site, H(25) is bonded in a single-bond geometry to one O(16) atom. The H(25)-O(16) bond length is 0.93 Å. In the twenty-fifth H site, H(26) is bonded in a single-bond geometry to one O(17) atom. The H(26)-O(17) bond length is 0.85 Å. In the twenty-sixth H site, H(27) is bonded in a single-bond geometry to one O(17) atom. The H(27)-O(17) bond length is 0.83 Å. In the twenty-seventh H site, H(28) is bonded in a single-bond geometry to one O(18) atom. The H(28)-O(18) bond length is 0.81 Å. In the twenty-eighth H site, H(29) is bonded in a single-bond geometry to one O(18) atom. The H(29)-O(18) bond length is 0.87 Å. In the twenty-ninth H site, H(30) is bonded in a single-bond geometry to one O(19) atom. The H(30)-O(19) bond length is 0.86 Å. In the thirtieth H site, H(31) is bonded in a single-bond geometry to one O(19) atom. The H(31)-O(19) bond length is 0.98 Å. There are seven inequivalent S sites. In the first S site, S(1) is bonded in a water-like geometry to one C(12) and one C(6) atom. In the second S site, S(2) is bonded in a water-like geometry to one C(18) and one C(8) atom. In the third S site, S(3) is bonded in a 3-coordinate geometry to one Na(3), one C(14), and one C(20) atom. In the fourth S site, S(4) is bonded in a water-like geometry to one C(2) and one C(24) atom. In the fifth S site, S(5) is bonded in a distorted trigonal non-coplanar geometry to one C(16), one O(7), one O(8), and one O(9) atom. The S(5)-O(7) bond length is 1.46 Å. The S(5)-O(8) bond length is 1.46 Å. The S(5)-O(9) bond length is 1.45 Å. In the sixth S site, S(6) is bonded in a distorted trigonal non-coplanar geometry to one C(22), one O(10), one O(11), and one O(12) atom. The S(6)-O(10) bond length is 1.47 Å. The S(6)-O(11) bond length is 1.44 Å. The S(6)-O(12) bond length is 1.45 Å. In the seventh S site, S(7) is bonded in a distorted trigonal non-coplanar geometry to one C(4), one O(13), one O(14), and one O(15) atom. The S(7)-O(13) bond length is 1.47 Å. The S(7)-O(14) bond length is 1.44 Å. The S(7)-O(15) bond length is 1.45 Å. There are seventeen inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one C(1) and one H(21) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one C(25) and one C(7) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Na(3), one C(13), and one H(22) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(3), one C(19), and one H(23) atom. In the fifth O site, O(7) is bonded in a bent 150 degrees geometry to one Na(3) and one S(5) atom. In the sixth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Na(1) and one S(5) atom. In the seventh O site, O(9) is bonded in a single-bond geometry to one S(5) atom. In the eighth O site, O(10) is bonded in a single-bond geometry to one S(6) atom. In the ninth O site, O(11) is bonded in a single-bond geometry to one S(6) atom. In the tenth O site, O(12) is bonded in a single-bond geometry to one S(6) atom. In the eleventh O site, O(13) is bonded in a single-bond geometry to one S(7) atom. In the twelfth O site, O(14) is bonded in a single-bond geometry to one S(7) atom. In the thirteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Na(3) and one S(7) atom. In the fourteenth O site, O(16) is bonded in a distorted bent 120 degrees geometry to two equivalent Na(1), one H(24), and one H(25) atom. In the fifteenth O site, O(17) is bonded in a water-like geometry to one Na(1), one Na(2), one H(26), and one H(27) atom. In the sixteenth O site, O(18) is bonded in a distorted water-like geometry to two equivalent Na(2), one H(28), and one H(29) atom. In the seventeenth O site, O(19) is bonded in a distorted L-shaped geometry to one Na(1), one Na(2), one H(30), and one H(31) atom. Linkers: 2 CC(C)(C)c1cc2c(OCC(=O)O)c(c1)Sc1cc(S([O])([O])[O])cc(c1O)Sc1cc(S([O])([O])[O])cc(c1O)Sc1cc(S([O])([O])[O])cc(c1O)S2. Metal clusters: 6 [Na]. The MOF has largest included sphere 4.54 A, density 1.26 g/cm3, surface area 4308.65 m2/g, accessible volume 0.35 cm3/g

AVESAW_clean

Cd3C10N15H10Cl crystallizes in the orthorhombic Cmc2_1 space group. There are six inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a square pyramidal geometry to one N(13), two equivalent N(1), and two equivalent N(12) atoms. The Cd(1)-N(13) bond length is 2.35 Å. Both Cd(1)-N(1) bond lengths are 2.30 Å. Both Cd(1)-N(12) bond lengths are 2.31 Å. In the second Cd site, Cd(2) is bonded to one N(14), two equivalent N(2), two equivalent N(4), and one Cl(1) atom to form corner-sharing CdN5Cl octahedra. The corner-sharing octahedral tilt angles are 90°. The Cd(2)-N(14) bond length is 2.39 Å. Both Cd(2)-N(2) bond lengths are 2.34 Å. Both Cd(2)-N(4) bond lengths are 2.34 Å. The Cd(2)-Cl(1) bond length is 2.69 Å. In the third Cd site, Cd(3) is bonded to two equivalent N(5), two equivalent N(8), one Cl(1), and one Cl(2) atom to form corner-sharing CdN4Cl2 octahedra. The corner-sharing octahedral tilt angles range from 88-90°. Both Cd(3)-N(5) bond lengths are 2.30 Å. Both Cd(3)-N(8) bond lengths are 2.32 Å. The Cd(3)-Cl(1) bond length is 2.64 Å. The Cd(3)-Cl(2) bond length is 2.69 Å. In the fourth Cd site, Cd(4) is bonded to one N(15), two equivalent N(6), two equivalent N(7), and one Cl(2) atom to form corner-sharing CdN5Cl octahedra. The corner-sharing octahedral tilt angles are 88°. The Cd(4)-N(15) bond length is 2.45 Å. Both Cd(4)-N(6) bond lengths are 2.31 Å. Both Cd(4)-N(7) bond lengths are 2.37 Å. The Cd(4)-Cl(2) bond length is 2.67 Å. In the fifth Cd site, Cd(5) is bonded in a square pyramidal geometry to one N(16), two equivalent N(10), and two equivalent N(9) atoms. The Cd(5)-N(16) bond length is 2.31 Å. Both Cd(5)-N(10) bond lengths are 2.32 Å. Both Cd(5)-N(9) bond lengths are 2.30 Å. In the sixth Cd site, Cd(6) is bonded in an octahedral geometry to one N(17), one N(18), two equivalent N(11), and two equivalent N(3) atoms. The Cd(6)-N(17) bond length is 2.51 Å. The Cd(6)-N(18) bond length is 2.42 Å. Both Cd(6)-N(11) bond lengths are 2.35 Å. Both Cd(6)-N(3) bond lengths are 2.31 Å. There are twelve inequivalent C sites. In the first C site, C(9) is bonded in a trigonal planar geometry to one N(13), one N(15), and one H(9) atom. The C(9)-N(13) bond length is 1.32 Å. The C(9)-N(15) bond length is 1.33 Å. The C(9)-H(9) bond length is 0.93 Å. In the second C site, C(10) is bonded in a trigonal planar geometry to one N(14), one N(15), and one H(10) atom. The C(10)-N(14) bond length is 1.32 Å. The C(10)-N(15) bond length is 1.35 Å. The C(10)-H(10) bond length is 0.93 Å. In the third C site, C(11) is bonded in a trigonal planar geometry to one N(17), one N(18), and one H(11) atom. The C(11)-N(17) bond length is 1.30 Å. The C(11)-N(18) bond length is 1.35 Å. The C(11)-H(11) bond length is 0.93 Å. In the fourth C site, C(12) is bonded in a trigonal planar geometry to one N(16), one N(18), and one H(12) atom. The C(12)-N(16) bond length is 1.35 Å. The C(12)-N(18) bond length is 1.30 Å. The C(12)-H(12) bond length is 0.93 Å. In the fifth 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 1.36 Å. The C(1)-H(1) bond length is 0.93 Å. In the sixth C site, C(2) is bonded in a trigonal planar geometry to one N(2), one N(3), and one H(2) atom. The C(2)-N(2) bond length is 1.32 Å. The C(2)-N(3) bond length is 1.34 Å. The C(2)-H(2) bond length is 0.93 Å. In the seventh C site, C(3) is bonded in a trigonal planar geometry to one N(4), one N(6), and one H(3) atom. The C(3)-N(4) bond length is 1.32 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 eighth C site, C(4) is bonded in a trigonal planar geometry to one N(5), one N(6), and one H(4) atom. The C(4)-N(5) bond length is 1.32 Å. The C(4)-N(6) bond length is 1.34 Å. The C(4)-H(4) bond length is 0.93 Å. In the ninth C site, C(5) is bonded in a trigonal planar geometry to one N(7), one N(9), and one H(5) atom. The C(5)-N(7) bond length is 1.33 Å. The C(5)-N(9) bond length is 1.35 Å. The C(5)-H(5) bond length is 0.93 Å. In the tenth C site, C(6) is bonded in a trigonal planar geometry to one N(8), one N(9), and one H(6) atom. The C(6)-N(8) bond length is 1.33 Å. The C(6)-N(9) bond length is 1.33 Å. The C(6)-H(6) bond length is 0.93 Å. In the eleventh C site, C(7) is bonded in a trigonal planar geometry to one N(10), one N(12), and one H(7) atom. The C(7)-N(10) bond length is 1.31 Å. The C(7)-N(12) bond length is 1.33 Å. The C(7)-H(7) bond length is 0.93 Å. In the twelfth C site, C(8) is bonded in a trigonal planar geometry to one N(11), one N(12), and one H(8) atom. The C(8)-N(11) bond length is 1.32 Å. The C(8)-N(12) bond length is 1.33 Å. The C(8)-H(8) bond length is 0.93 Å. There are eighteen inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(1), and one N(2) atom. The N(1)-N(2) bond length is 1.36 Å. In the second N site, N(2) is bonded in a 3-coordinate geometry to one Cd(2), one C(2), and one N(1) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Cd(6), one C(1), and one C(2) atom. In the fourth N site, N(4) is bonded in a 3-coordinate geometry to one Cd(2), one C(3), and one N(5) atom. The N(4)-N(5) bond length is 1.37 Å. In the fifth N site, N(5) is bonded in a 3-coordinate geometry to one Cd(3), one C(4), and one N(4) atom. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one Cd(4), one C(3), and one C(4) atom. In the seventh N site, N(7) is bonded in a 3-coordinate geometry to one Cd(4), one C(5), and one N(8) atom. The N(7)-N(8) bond length is 1.35 Å. In the eighth N site, N(8) is bonded in a distorted trigonal planar geometry to one Cd(3), one C(6), and one N(7) atom. In the ninth N site, N(9) is bonded in a distorted trigonal planar geometry to one Cd(5), one C(5), and one C(6) atom. In the tenth N site, N(10) is bonded in a distorted trigonal planar geometry to one Cd(5), one C(7), and one N(11) atom. The N(10)-N(11) bond length is 1.37 Å. In the eleventh N site, N(11) is bonded in a 3-coordinate geometry to one Cd(6), one C(8), and one N(10) atom. In the twelfth N site, N(12) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(7), and one C(8) atom. In the thirteenth N site, N(13) is bonded in a 3-coordinate geometry to one Cd(1), one C(9), and one N(14) atom. The N(13)-N(14) bond length is 1.39 Å. In the fourteenth N site, N(14) is bonded in a 3-coordinate geometry to one Cd(2), one C(10), and one N(13) atom. In the fifteenth N site, N(15) is bonded in a 3-coordinate geometry to one Cd(4), one C(10), and one C(9) atom. In the sixteenth N site, N(16) is bonded in a 3-coordinate geometry to one Cd(5), one C(12), and one N(17) atom. The N(16)-N(17) bond length is 1.39 Å. In the seventeenth N site, N(17) is bonded in a distorted single-bond geometry to one Cd(6), one C(11), and one N(16) atom. In the eighteenth N site, N(18) is bonded in a distorted trigonal planar geometry to one Cd(6), one C(11), and one C(12) 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(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. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(7) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(8) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(9) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(10) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(11) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(12) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in an L-shaped geometry to one Cd(2) and one Cd(3) atom. In the second Cl site, Cl(2) is bonded in an L-shaped geometry to one Cd(3) and one Cd(4) atom. Linkers: 5 [N]1=CN=NC=1 ,15 C1=NN=C[N]1. Metal clusters: 2 Cl[Cd]1N=N[Cd]2(Cl)(N=N1)N=N[Cd]13(N=N[Cd](N=N1)N=N3)N=N2 ,2 [N]1[N][Cd]2[N][N][Cd]1N=N2. The MOF has largest included sphere 4.33 A, density 2.03 g/cm3, surface area 3073.34 m2/g, accessible volume 0.25 cm3/g

WOGHOP_clean

Fe2P3H3(CO8)2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra 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 Fe(1)-O(1) bond length is 1.90 Å. The Fe(1)-O(2) bond length is 1.96 Å. The Fe(1)-O(3) bond length is 1.97 Å. The Fe(1)-O(4) bond length is 2.02 Å. The Fe(1)-O(5) bond length is 2.09 Å. The Fe(1)-O(6) bond length is 2.12 Å. In the second Fe site, Fe(2) is bonded to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) atom to form FeO6 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 Fe(2)-O(10) bond length is 1.97 Å. The Fe(2)-O(11) bond length is 2.14 Å. The Fe(2)-O(12) bond length is 2.12 Å. The Fe(2)-O(7) bond length is 1.94 Å. The Fe(2)-O(8) bond length is 1.94 Å. The Fe(2)-O(9) bond length is 1.97 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(12) and one O(5) atom. The C(1)-O(12) bond length is 1.24 Å. The C(1)-O(5) 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(11) and one O(6) atom. The C(2)-O(11) bond length is 1.25 Å. The C(2)-O(6) bond length is 1.26 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(13), one O(4), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-41°. The P(1)-O(10) bond length is 1.52 Å. The P(1)-O(13) bond length is 1.59 Å. The P(1)-O(4) bond length is 1.53 Å. The P(1)-O(8) bond length is 1.51 Å. In the second P site, P(2) is bonded to one O(1), one O(14), one O(3), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Fe(2)O6 octahedra and corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-41°. The P(2)-O(1) bond length is 1.51 Å. The P(2)-O(14) bond length is 1.58 Å. The P(2)-O(3) bond length is 1.52 Å. The P(2)-O(9) bond length is 1.51 Å. In the third P site, P(3) is bonded to one O(15), one O(16), one O(2), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Fe(1)O6 octahedra and a cornercorner with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-50°. The P(3)-O(15) bond length is 1.60 Å. The P(3)-O(16) bond length is 1.49 Å. The P(3)-O(2) bond length is 1.54 Å. The P(3)-O(7) bond length is 1.51 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(13) atom. The H(1)-O(13) bond length is 0.82 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(14) atom. The H(2)-O(14) bond length is 0.82 Å. In the third H site, H(3) is bonded in a single-bond geometry to one O(15) atom. The H(3)-O(15) bond length is 0.82 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Fe(1) and one P(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(3) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Fe(1) and one C(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Fe(1) and one C(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Fe(2) and one C(2) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Fe(2) and one C(1) atom. In the thirteenth O site, O(13) is bonded in a water-like geometry to one P(1) and one H(1) atom. In the fourteenth O site, O(14) is bonded in a water-like geometry to one P(2) and one H(2) atom. In the fifteenth O site, O(15) is bonded in a water-like geometry to one P(3) and one H(3) atom. In the sixteenth O site, O(16) is bonded in a single-bond geometry to one P(3) atom. Linkers: 4 [O]C(=O)C([O])=O. Metal clusters: 8 [Fe]. The MOF has largest included sphere 4.04 A, density 1.90 g/cm3, surface area 2756.37 m2/g, accessible volume 0.21 cm3/g

FUSMOW_clean

AgC10N2H7OCH is Indium-derived structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of eighteen 02329_fluka molecules and three AgC10N2H7O clusters. In each AgC10N2H7O cluster, Ag(1) is bonded in a bent 150 degrees geometry to one N(1) and one N(2) atom. The Ag(1)-N(1) bond length is 2.19 Å. The Ag(1)-N(2) bond length is 2.20 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 N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.35 Å. The C(1)-H(1) bond length is 0.95 Å. In the second C site, C(3) is bonded in a distorted single-bond geometry to one C(4) and one H(3) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-H(3) bond length is 0.95 Å. In the third C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(6) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-C(6) bond length is 1.49 Å. In the fourth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(4), one N(1), and one H(4) atom. The C(5)-N(1) bond length is 1.35 Å. The C(5)-H(4) bond length is 0.95 Å. In the fifth C site, C(6) is bonded in a single-bond geometry to one C(4), 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 sixth C site, C(7) is bonded in a trigonal planar geometry to one C(11), one C(6), and one C(8) atom. The C(7)-C(11) bond length is 1.38 Å. The C(7)-C(8) bond length is 1.39 Å. In the seventh C site, C(8) is bonded in a distorted single-bond geometry to one C(7), one C(9), and one H(5) atom. The C(8)-C(9) bond length is 1.39 Å. The C(8)-H(5) bond length is 0.95 Å. In the eighth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(10), one C(8), and one H(6) atom. The C(9)-C(10) bond length is 1.38 Å. The C(9)-H(6) bond length is 0.95 Å. In the ninth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(9), one N(2), and one H(7) atom. The C(10)-N(2) bond length is 1.34 Å. The C(10)-H(7) bond length is 0.95 Å. In the tenth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(7), one N(2), and one H(8) atom. The C(11)-N(2) bond length is 1.34 Å. The C(11)-H(8) bond length is 0.95 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one 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(11) 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(3) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(5) atom. 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(9) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(10) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(11) atom. O(1) is bonded in a single-bond geometry to one C(6) atom. Linkers: 18 O=C(c1cccnc1)c1cccnc1. Metal clusters: 18 [Ag]. The MOF has largest included sphere 10.55 A, density 1.03 g/cm3, surface area 3879.70 m2/g, accessible volume 0.63 cm3/g

EKIDEH_clean

RbGa6P6(O6F)4 crystallizes in the orthorhombic Pbcn space group. Rb(1) is bonded to two equivalent O(12), two equivalent O(7), and two equivalent O(9) atoms to form distorted RbO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent Ga(3)O4F trigonal bipyramids, edges with two equivalent P(3)O4 tetrahedra, and edges with two equivalent Ga(2)O4F trigonal bipyramids. Both Rb(1)-O(12) bond lengths are 3.20 Å. Both Rb(1)-O(7) bond lengths are 3.30 Å. Both Rb(1)-O(9) bond lengths are 2.94 Å. 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 F(1), and one F(2) atom to form GaO4F2 octahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, a cornercorner with one Ga(2)O4F trigonal bipyramid, and a cornercorner with one Ga(3)O4F trigonal bipyramid. The Ga(1)-O(1) bond length is 1.93 Å. The Ga(1)-O(2) bond length is 1.94 Å. The Ga(1)-O(3) bond length is 1.93 Å. The Ga(1)-O(4) bond length is 1.91 Å. The Ga(1)-F(1) bond length is 1.93 Å. The Ga(1)-F(2) bond length is 1.99 Å. In the second Ga site, Ga(2) is bonded to one O(5), one O(7), one O(8), one O(9), and one F(1) atom to form GaO4F trigonal bipyramids that share a cornercorner with one Ga(1)O4F2 octahedra, 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 Rb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. The Ga(2)-O(5) bond length is 1.85 Å. The Ga(2)-O(7) bond length is 1.84 Å. The Ga(2)-O(8) bond length is 1.85 Å. The Ga(2)-O(9) bond length is 1.91 Å. The Ga(2)-F(1) bond length is 2.03 Å. In the third Ga site, Ga(3) is bonded to one O(10), one O(11), one O(12), one O(6), and one F(2) atom to form GaO4F trigonal bipyramids that share a cornercorner with one Rb(1)O6 octahedra, a cornercorner with one Ga(1)O4F2 octahedra, 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 corner-sharing octahedral tilt angles range from 58-68°. The Ga(3)-O(10) bond length is 1.99 Å. The Ga(3)-O(11) bond length is 1.82 Å. The Ga(3)-O(12) bond length is 1.84 Å. The Ga(3)-O(6) bond length is 1.84 Å. The Ga(3)-F(2) bond length is 2.03 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Ga(1)O4F2 octahedra, a cornercorner with one Ga(2)O4F trigonal bipyramid, and a cornercorner with one Ga(3)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 50-51°. The P(1)-O(1) bond length is 1.52 Å. The P(1)-O(4) bond length is 1.53 Å. The P(1)-O(5) bond length is 1.54 Å. The P(1)-O(6) bond length is 1.53 Å. In the second P site, P(2) is bonded to one O(10), one O(11), one O(2), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Rb(1)O6 octahedra, a cornercorner with one Ga(1)O4F2 octahedra, a cornercorner with one Ga(2)O4F trigonal bipyramid, and corners with two equivalent Ga(3)O4F trigonal bipyramids. The corner-sharing octahedral tilt angles range from 46-58°. The P(2)-O(10) bond length is 1.54 Å. The P(2)-O(11) bond length is 1.53 Å. The P(2)-O(2) bond length is 1.53 Å. The P(2)-O(7) bond length is 1.55 Å. In the third P site, P(3) is bonded to one O(12), one O(3), one O(8), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Ga(1)O4F2 octahedra, a cornercorner with one Ga(3)O4F trigonal bipyramid, corners with two equivalent Ga(2)O4F trigonal bipyramids, and an edgeedge with one Rb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 47°. The P(3)-O(12) bond length is 1.55 Å. The P(3)-O(3) bond length is 1.53 Å. The P(3)-O(8) bond length is 1.53 Å. The P(3)-O(9) bond length is 1.53 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Ga(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ga(1) and one P(2) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ga(1) and one P(3) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ga(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Ga(2) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Ga(3) and one P(1) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Rb(1), one Ga(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Ga(2) and one P(3) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Rb(1), one Ga(2), and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Ga(3) and one P(2) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Ga(3) and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Rb(1), one Ga(3), and one P(3) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Ga(1) and one Ga(2) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Ga(1) and one Ga(3) atom. Linkers: 24 [O]P([O])([O])=O. Metal clusters: 4 [Rb] ,24 [Ga]. The MOF has largest included sphere 5.83 A, density 2.42 g/cm3, surface area 1870.48 m2/g, accessible volume 0.18 cm3/g

PEJNUP_clean

ZnH3(C3O2)3 crystallizes in the monoclinic P2/c space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a tetrahedral geometry to one O(1), one O(3), one O(4), and one O(5) atom. The Zn(1)-O(1) bond length is 1.90 Å. The Zn(1)-O(3) bond length is 1.94 Å. The Zn(1)-O(4) bond length is 1.93 Å. The Zn(1)-O(5) bond length is 1.91 Å. In the second Zn site, Zn(2) is bonded in a tetrahedral geometry to two equivalent O(6) and two equivalent O(8) atoms. Both Zn(2)-O(6) bond lengths are 1.94 Å. Both Zn(2)-O(8) bond lengths are 1.91 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(14), one C(2), and one H(1) atom. The C(1)-C(14) bond length is 1.39 Å. The C(1)-C(2) 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(13), and one C(3) atom. The C(2)-C(13) bond length is 1.40 Å. The C(2)-C(3) bond length is 1.48 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 1.25 Å. The C(3)-O(2) bond length is 1.21 Å. In the fourth C site, C(4) is bonded in a single-bond geometry to one C(5), one C(9), and one H(2) atom. The C(4)-C(5) bond length is 1.36 Å. The C(4)-C(9) 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(11), one C(4), and one C(6) atom. The C(5)-C(11) bond length is 1.47 Å. The C(5)-C(6) bond length is 1.36 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(5), one C(7), and one H(3) atom. The C(6)-C(7) bond length is 1.41 Å. The C(6)-H(3) 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 1.45 Å. The C(7)-C(8) bond length is 1.42 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(7), one C(9), and one H(4) atom. The C(8)-C(9) 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(12), one C(4), and one C(8) atom. The C(9)-C(12) bond length is 1.49 Å. In the tenth C site, C(10) is bonded in a bent 120 degrees geometry to one C(7), one O(4), and one O(5) atom. The C(10)-O(4) bond length is 1.25 Å. The C(10)-O(5) 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(5), one O(6), and one O(7) atom. The C(11)-O(6) bond length is 1.28 Å. The C(11)-O(7) bond length is 1.26 Å. In the twelfth C site, C(12) is bonded in a bent 120 degrees geometry to one C(9), one O(8), and one O(9) atom. The C(12)-O(8) bond length is 1.27 Å. The C(12)-O(9) bond length is 1.24 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to two equivalent C(2) 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 trigonal planar geometry to one C(15) and two equivalent C(1) atoms. The C(14)-C(15) bond length is 1.49 Å. In the fifteenth C site, C(15) is bonded in a bent 120 degrees geometry to one C(14) and two equivalent O(3) atoms. Both C(15)-O(3) bond lengths are 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(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(13) atom. There are nine 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(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 distorted bent 120 degrees geometry to one Zn(1) and one C(15) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one C(10) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one C(10) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(11) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one C(11) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(12) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one C(12) atom. Linkers: 6 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 2 O=[C]O[Zn@]12O[C]O[Zn@](O[C]=O)(O[C]O1)O[C]O2 ,2 O=[C]O[Zn](O[C]=O)(O[C]=O)O[C]=O. The MOF has largest included sphere 9.74 A, density 0.77 g/cm3, surface area 3983.20 m2/g, accessible volume 0.86 cm3/g

CAVSUP_clean

LaC10P4(NO6)2 crystallizes in the monoclinic P2_1 space group. La(1) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(2), one O(5), one O(6), and one O(8) atom. The La(1)-O(11) bond length is 2.78 Å. The La(1)-O(12) bond length is 2.27 Å. The La(1)-O(2) bond length is 2.77 Å. The La(1)-O(5) bond length is 2.46 Å. The La(1)-O(6) bond length is 2.60 Å. The La(1)-O(8) bond length is 2.31 Å. There are ten inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one P(1) and one N(1) atom. The C(1)-P(1) bond length is 1.82 Å. The C(1)-N(1) bond length is 1.51 Å. In the second C site, C(2) is bonded in a bent 120 degrees geometry to one P(2) and one N(2) atom. The C(2)-P(2) bond length is 1.80 Å. The C(2)-N(2) bond length is 1.51 Å. In the third C site, C(3) is bonded in a single-bond geometry to one C(4) and one N(1) atom. The C(3)-C(4) bond length is 1.50 Å. The C(3)-N(1) bond length is 1.50 Å. In the fourth C site, C(4) is bonded in a bent 120 degrees geometry to one C(3) and one C(5) atom. The C(4)-C(5) bond length is 1.50 Å. In the fifth C site, C(5) is bonded in a bent 120 degrees geometry to one C(10) and one C(4) atom. The C(5)-C(10) bond length is 1.50 Å. In the sixth C site, C(6) is bonded in a bent 120 degrees geometry to one P(3) and one N(2) atom. The C(6)-P(3) bond length is 1.81 Å. The C(6)-N(2) bond length is 1.51 Å. In the seventh C site, C(7) is bonded in a water-like geometry to one P(4) and one N(1) atom. The C(7)-P(4) bond length is 1.81 Å. The C(7)-N(1) bond length is 1.51 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(9) and one N(2) atom. The C(8)-C(9) bond length is 1.49 Å. The C(8)-N(2) bond length is 1.51 Å. In the ninth C site, C(9) is bonded in a bent 120 degrees geometry to one C(10) and one C(8) atom. The C(9)-C(10) bond length is 1.50 Å. In the tenth C site, C(10) is bonded in a bent 120 degrees geometry to one C(5) and one C(9) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one C(1), one O(1), one O(2), and one O(3) atom. The P(1)-O(1) bond length is 1.54 Å. The P(1)-O(2) bond length is 1.54 Å. The P(1)-O(3) bond length is 1.54 Å. In the second P site, P(2) is bonded in a tetrahedral geometry to one C(2), one O(4), one O(5), and one O(6) atom. The P(2)-O(4) bond length is 1.54 Å. The P(2)-O(5) bond length is 1.54 Å. The P(2)-O(6) bond length is 1.54 Å. In the third P site, P(3) is bonded in a tetrahedral geometry to one C(6), one O(7), one O(8), and one O(9) atom. The P(3)-O(7) bond length is 1.54 Å. The P(3)-O(8) bond length is 1.54 Å. The P(3)-O(9) bond length is 1.54 Å. In the fourth P site, P(4) is bonded in a tetrahedral geometry to one C(7), one O(10), one O(11), and one O(12) atom. The P(4)-O(10) bond length is 1.54 Å. The P(4)-O(11) bond length is 1.54 Å. The P(4)-O(12) bond length is 1.54 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal non-coplanar geometry to one C(1), one C(3), and one C(7) atom. In the second N site, N(2) is bonded in a trigonal non-coplanar geometry to one C(2), one C(6), and one C(8) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one La(1) and one P(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one P(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one La(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one La(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one P(3) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one La(1) and one P(3) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one P(3) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one La(1) and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one La(1) and one P(4) atom. Linkers: 2 [O]P([O])(=O)[C]N([C][C][C][C]/[C]=[C]/N([C]P([O])([O])=O)[C]P([O])([O])=O)[C]P([O])([O])=O ,2 [O]P([O])[C]N([C]P([O])[O])/[C]=[C]/[C][C][C][C]N([C]P([O])([O])=O)[C]P([O])([O])=O ,2 [O]P([O])[C]N([C][C][C][C]/[C]=[C]/N([C]P([O])([O])=O)[C]P([O])([O])=O)[C]P([O])[O]. Metal clusters: 2 [La]. The MOF has largest included sphere 6.03 A, density 1.38 g/cm3, surface area 3863.55 m2/g, accessible volume 0.31 cm3/g

HIFGIO_SL

Zn3H34(C22O5)2 crystallizes in the triclinic P-1 space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in an octahedral geometry to two equivalent O(1); two equivalent O(3); and two O(5,5) atoms. Both Zn(1)-O(1) bond lengths are 1.98 Å. Both Zn(1)-O(3) bond lengths are 1.98 Å. Both Zn(1)-O(5,5) bond lengths are 2.04 Å. In the second Zn site, Zn(2) is bonded in a 5-coordinate geometry to one H(17); one O(2); one O(4); and two O(5,5) atoms. The Zn(2)-H(17) bond length is 2.01 Å. The Zn(2)-O(2) bond length is 1.93 Å. The Zn(2)-O(4) bond length is 1.93 Å. Both Zn(2)-O(5,5) bond lengths are 2.00 Å. There are fifteen 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 1.48 Å. The C(1)-O(1) bond length is 1.17 Å. The C(1)-O(2) bond length is 1.23 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 1.33 Å. The C(2)-C(7) bond length is 1.38 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(2); one C(4,15); and one H(1,9) atom. The C(3)-C(4,15) bond length is 1.38 Å. The C(3)-H(1,9) bond length is 0.95 Å. In the fourth C site, C(4,15) is bonded in a distorted single-bond geometry to one C(3); one C(5,16); and one H(2,10) atom. The C(4,15)-C(5,16) bond length is 1.34 Å. The C(4,15)-H(2,10) bond length is 0.95 Å. In the fifth C site, C(5,16) is bonded in a trigonal planar geometry to one C(4,15); one C(6,17); and one C(8,19) atom. The C(5,16)-C(6,17) bond length is 1.32 Å. The C(5,16)-C(8,19) bond length is 1.49 Å. In the sixth C site, C(6,17) is bonded in a distorted single-bond geometry to one C(5,16) and one H(3,11) atom. The C(6,17)-H(3,11) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(2) and one H(4,12) atom. The C(7)-H(4,12) bond length is 0.95 Å. In the eighth C site, C(8,19) is bonded in a trigonal planar geometry to one C(10,21); one C(5,16); and one C(9,20) atom. The C(8,19)-C(10,21) bond length is 1.32 Å. The C(8,19)-C(9,20) bond length is 1.40 Å. In the ninth C site, C(9,20) is bonded in a trigonal planar geometry to one C(10,21); one C(11,22); and one C(8,19) atom. The C(9,20)-C(10,21) bond length is 1.40 Å. The C(9,20)-C(11,22) bond length is 1.56 Å. In the tenth C site, C(10,21) is bonded in a distorted single-bond geometry to one C(8,19); one C(9,20); and one H(5,13) atom. The C(10,21)-H(5,13) bond length is 0.95 Å. In the eleventh C site, C(11,22) is bonded in a trigonal non-coplanar geometry to one C(9,20); one H(8,16); and two equivalent H(6,7,14,15) atoms. The C(11,22)-H(8,16) bond length is 0.98 Å. Both C(11,22)-H(6,7,14,15) bond lengths are 0.98 Å. In the twelfth C site, C(12) is bonded in a bent 120 degrees geometry to one C(13), one O(3), and one O(4) atom. The C(12)-C(13) bond length is 1.48 Å. The C(12)-O(3) bond length is 1.17 Å. The C(12)-O(4) bond length is 1.23 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(18) atom. The C(13)-C(14) bond length is 1.33 Å. The C(13)-C(18) bond length is 1.38 Å. In the fourteenth C site, C(14) is bonded in a distorted trigonal planar geometry to one C(13); one C(4,15); and one H(1,9) atom. The C(14)-C(4,15) bond length is 1.38 Å. The C(14)-H(1,9) bond length is 0.95 Å. In the fifteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(13) and one H(4,12) atom. The C(18)-H(4,12) bond length is 0.95 Å. There are eight inequivalent H sites. In the first H site, H(1,9) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2,10) is bonded in a single-bond geometry to one C(4,15) atom. In the third H site, H(3,11) is bonded in a single-bond geometry to one C(6,17) atom. In the fourth H site, H(4,12) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(5,13) is bonded in a single-bond geometry to one C(10,21) atom. In the sixth H site, H(6,7,14,15) is bonded in a single-bond geometry to one C(11,22) atom. In the seventh H site, H(8,16) is bonded in a single-bond geometry to one C(11,22) atom. In the eighth H site, H(17) is bonded in a single-bond geometry to one Zn(2) and one O(5) atom. The H(17)-O(5) bond length is 1.00 Å. There are six 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(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Zn(1) and one C(12) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(12) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Zn(1), two equivalent Zn(2), and one H(17) atom. The O(5)-H(17) bond length is 1.00 Å. In the sixth O site, O(5) is bonded in a 4-coordinate geometry to one Zn(1), two equivalent Zn(2), and one H(17) atom. Linkers: 2 Cc1cc(-c2ccc(C([O])=O)cc2)c(C)cc1-c1ccc(C([O])=O)cc1. Metal clusters: 3 [Zn]. The MOF has largest included sphere 12.58 A, density 0.73 g/cm3, surface area 4420.25 m2/g, accessible volume 1.00 cm3/g

REZJIR_clean

MnH3(CO2)3 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in an octahedral geometry to one O(1), one O(10), one O(11), one O(12), one O(2), and one O(3) atom. The Mn(1)-O(1) bond length is 2.14 Å. The Mn(1)-O(10) bond length is 2.18 Å. The Mn(1)-O(11) bond length is 2.20 Å. The Mn(1)-O(12) bond length is 2.18 Å. The Mn(1)-O(2) bond length is 2.16 Å. The Mn(1)-O(3) bond length is 2.17 Å. In the second Mn site, Mn(2) is bonded in an octahedral geometry to one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. The Mn(2)-O(4) bond length is 2.21 Å. The Mn(2)-O(5) bond length is 2.18 Å. The Mn(2)-O(6) bond length is 2.15 Å. The Mn(2)-O(7) bond length is 2.17 Å. The Mn(2)-O(8) bond length is 2.16 Å. The Mn(2)-O(9) bond length is 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(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 1.24 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), one O(1), and one O(9) atom. The C(2)-H(2) bond length is 0.93 Å. The C(2)-O(1) bond length is 1.21 Å. The C(2)-O(9) bond length is 1.24 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one H(3), one O(2), and one O(8) atom. The C(3)-H(3) bond length is 0.93 Å. The C(3)-O(2) bond length is 1.23 Å. The C(3)-O(8) bond length is 1.22 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one H(4), one O(11), and one O(7) atom. The C(4)-H(4) bond length is 0.93 Å. The C(4)-O(11) bond length is 1.25 Å. The C(4)-O(7) bond length is 1.23 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one H(5), one O(12), and one O(5) atom. The C(5)-H(5) bond length is 0.93 Å. The C(5)-O(12) bond length is 1.25 Å. The C(5)-O(5) bond length is 1.22 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one H(6), one O(10), and one O(6) atom. The C(6)-H(6) bond length is 0.93 Å. The C(6)-O(10) bond length is 1.25 Å. The C(6)-O(6) bond length is 1.24 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 bent 120 degrees geometry to one Mn(1) and one C(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mn(1) and one C(3) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Mn(2) and one C(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Mn(2) and one C(5) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Mn(2) and one C(6) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to 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(2) and one C(3) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Mn(2) and one C(2) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one C(6) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Mn(1) and one C(4) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(5) atom. Linkers: 24 [O]C=O. Metal clusters: 8 [Mn]. The MOF has largest included sphere 4.72 A, density 1.28 g/cm3, surface area 4083.39 m2/g, accessible volume 0.42 cm3/g

QQQGTA01_clean

CdCH2C2O4 crystallizes in the trigonal R-3 space group. Cd(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form distorted corner-sharing CdO6 pentagonal pyramids. The Cd(1)-O(2) bond length is 2.29 Å. The Cd(1)-O(4) bond length is 2.33 Å. There is one shorter (2.29 Å) and one longer (2.55 Å) Cd(1)-O(1) bond length. There is one shorter (2.29 Å) and one longer (2.53 Å) Cd(1)-O(3) bond length. There are three inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(2) is bonded in a distorted water-like geometry to one C(3), one H(1), and one H(2) atom. The C(2)-C(3) bond length is 1.52 Å. The C(2)-H(1) bond length is 0.98 Å. The C(2)-H(2) bond length is 1.18 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(2), one O(3), and one O(4) atom. The C(3)-O(3) bond length is 1.25 Å. The C(3)-O(4) bond length is 1.26 Å. There are 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(2) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Cd(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Cd(1) and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Cd(1) and one C(3) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one Cd(1) and one C(3) atom. Linkers: 6 [O]C(=O)CC([O])=O. Metal clusters: 6 [Cd]. The MOF has largest included sphere 4.75 A, density 2.05 g/cm3, surface area 2632.04 m2/g, accessible volume 0.26 cm3/g

IVOWOG_clean

CdC18N5H22C5H5NCH3 is Indium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four allylamine, n,n,2-trimethyl- molecules and four CdC18N5H22 clusters. In each CdC18N5H22 cluster, Cd(1) is bonded in a T-shaped geometry to one N(1), one N(3), and one N(5) atom. The Cd(1)-N(1) bond length is 2.38 Å. The Cd(1)-N(3) bond length is 2.32 Å. The Cd(1)-N(5) bond length is 2.33 Å. There are eighteen inequivalent C sites. In the first 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)-C(3) bond length is 1.51 Å. The C(6)-N(2) bond length is 1.46 Å. Both C(6)-H(5,6) bond lengths are 0.99 Å. In the second C site, C(7) is bonded in a 3-coordinate geometry to one N(2) and two equivalent H(7,8,9,10,27,28,29,30) atoms. The C(7)-N(2) bond length is 1.47 Å. Both C(7)-H(7,8,9,10,27,28,29,30) bond lengths are 0.99 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 1.34 Å. The C(5)-H(4) bond length is 0.95 Å. In the fourth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(11,14) atom. The C(9)-N(3) bond length is 1.34 Å. The C(9)-H(11,14) bond length is 0.95 Å. In the fifth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(11,14) atom. The C(13)-N(3) bond length is 1.34 Å. The C(13)-H(11,14) bond length is 0.95 Å. In the sixth C site, C(8) is bonded in a 3-coordinate geometry to one N(2) and two equivalent H(7,8,9,10,27,28,29,30) atoms. The C(8)-N(2) bond length is 1.46 Å. Both C(8)-H(7,8,9,10,27,28,29,30) bond lengths are 0.99 Å. In the seventh C site, C(17) is bonded in a distorted trigonal planar geometry to one C(18), one N(5), and one H(21) atom. The C(17)-C(18) bond length is 1.38 Å. The C(17)-N(5) bond length is 1.34 Å. The C(17)-H(21) bond length is 0.95 Å. In the eighth C site, C(18) is bonded in a distorted single-bond geometry to one C(17), one C(19), and one H(22) atom. The C(18)-C(19) bond length is 1.38 Å. The C(18)-H(22) bond length is 0.95 Å. In the ninth 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 1.39 Å. The C(19)-C(22) bond length is 1.51 Å. In the tenth C site, C(21) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(24) atom. The C(21)-N(5) bond length is 1.35 Å. The C(21)-H(24) bond length is 0.95 Å. In the eleventh C site, C(20) is bonded in a distorted single-bond geometry to one C(19) and one H(23) atom. The C(20)-H(23) bond length is 0.95 Å. In the twelfth C site, C(22) is bonded in a 3-coordinate geometry to one C(19); one N(6); and two equivalent H(25,26) atoms. The C(22)-N(6) bond length is 1.47 Å. Both C(22)-H(25,26) bond lengths are 0.99 Å. In the thirteenth C site, C(23) is bonded in a 3-coordinate geometry to one N(6) and two equivalent H(7,8,9,10,27,28,29,30) atoms. The C(23)-N(6) bond length is 1.47 Å. Both C(23)-H(7,8,9,10,27,28,29,30) bond lengths are 0.99 Å. In the fourteenth C site, C(24) is bonded in a 3-coordinate geometry to one N(6) and two equivalent H(7,8,9,10,27,28,29,30) atoms. The C(24)-N(6) bond length is 1.47 Å. Both C(24)-H(7,8,9,10,27,28,29,30) bond lengths are 0.99 Å. In the fifteenth 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 1.35 Å. The C(1)-H(1) bond length is 0.95 Å. In the sixteenth 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 1.38 Å. The C(2)-H(2) bond length is 0.95 Å. In the seventeenth 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. In the eighteenth 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. There are five 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 trigonal non-coplanar geometry to one C(6), one C(7), and one C(8) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cd(1), one C(13), and one C(9) atom. In the fourth N site, N(5) is bonded in a trigonal planar geometry to one Cd(1), one C(17), and one C(21) atom. In the fifth N site, N(6) is bonded in a trigonal non-coplanar geometry to one C(22), one C(23), and one C(24) atom. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(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(11,14) is bonded in a single-bond geometry to one C(9) atom. In the seventh H site, H(21) is bonded in a single-bond geometry to one C(17) atom. In the eighth H site, H(22) is bonded in a single-bond geometry to one C(18) atom. In the ninth H site, H(23) is bonded in a single-bond geometry to one C(20) atom. In the tenth H site, H(24) is bonded in a single-bond geometry to one C(21) atom. In the eleventh H site, H(25,26) is bonded in a single-bond geometry to one C(22) atom. In the twelfth H site, H(7,8,9,10,27,28,29,30) is bonded in a single-bond geometry to one C(7) atom. Linkers: 9 c1cc(CN2CCN(Cc3ccncc3)CC2)ccn1. Metal clusters: 4 [Cd]. The MOF has largest included sphere 4.90 A, density 0.99 g/cm3, surface area 5129.46 m2/g, accessible volume 0.53 cm3/g

LACZAT_clean

Mn6Zn3C81H33(N3O16)2 crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(6), one O(7), and one O(8) atom. The Mn(1)-O(2) bond length is 2.17 Å. The Mn(1)-O(3) bond length is 2.28 Å. The Mn(1)-O(4) bond length is 2.15 Å. The Mn(1)-O(6) bond length is 2.28 Å. The Mn(1)-O(7) bond length is 2.21 Å. The Mn(1)-O(8) bond length is 2.10 Å. In the second Mn site, Mn(2) is bonded in an octahedral geometry to one O(8), one O(9), two equivalent O(1), and two equivalent O(5) atoms. The Mn(2)-O(8) bond length is 2.17 Å. The Mn(2)-O(9) bond length is 2.18 Å. Both Mn(2)-O(1) bond lengths are 2.15 Å. Both Mn(2)-O(5) bond lengths are 2.16 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a single-bond geometry to one Zn(1), two equivalent N(1), and two equivalent N(2) atoms. The Zn(1)-Zn(1) bond length is 0.72 Å. Both Zn(1)-N(1) bond lengths are 2.08 Å. Both Zn(1)-N(2) bond lengths are 2.08 Å. In the second Zn site, Zn(2) is bonded in a single-bond geometry to one Zn(2), one N(3), one N(4), and two equivalent N(5) atoms. The Zn(2)-Zn(2) bond length is 0.92 Å. The Zn(2)-N(3) bond length is 2.06 Å. The Zn(2)-N(4) bond length is 2.10 Å. Both Zn(2)-N(5) bond lengths are 2.08 Å. There are thirty-two inequivalent C sites. In the first C site, C(23) is bonded in a distorted single-bond geometry to one C(11) and one H(9) atom. The C(23)-C(11) bond length is 1.49 Å. The C(23)-H(9) bond length is 0.95 Å. In the second C site, C(24) is bonded in a distorted single-bond geometry to one C(12) and one H(10) atom. The C(24)-C(12) bond length is 1.45 Å. The C(24)-H(10) bond length is 0.95 Å. In the third C site, C(1) is bonded in a trigonal planar geometry to one C(29), one C(3), and one C(6) atom. The C(1)-C(29) bond length is 1.39 Å. The C(1)-C(3) bond length is 1.41 Å. The C(1)-C(6) bond length is 1.49 Å. In the fourth C site, C(2) is bonded in a distorted single-bond geometry to one C(13), one C(4), and one H(1) atom. The C(2)-C(13) bond length is 1.39 Å. The C(2)-C(4) bond length is 1.39 Å. The C(2)-H(1) bond length is 0.95 Å. In the fifth C site, C(3) is bonded in a distorted single-bond geometry to one C(1), one C(28), and one H(2) atom. The C(3)-C(28) bond length is 1.39 Å. The C(3)-H(2) bond length is 0.95 Å. In the sixth C site, C(4) is bonded in a trigonal planar geometry to one C(2), one C(20), and one C(8) atom. The C(4)-C(20) bond length is 1.38 Å. The C(4)-C(8) bond length is 1.51 Å. In the seventh C site, C(5) is bonded in a trigonal planar geometry to one C(22), one C(7), and one C(9) atom. The C(5)-C(22) bond length is 1.40 Å. The C(5)-C(7) bond length is 1.35 Å. The C(5)-C(9) bond length is 1.53 Å. In the eighth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(6)-O(1) bond length is 1.25 Å. The C(6)-O(2) bond length is 1.24 Å. In the ninth C site, C(7) is bonded in a distorted single-bond geometry to one C(17), one C(5), and one H(3) atom. The C(7)-C(17) bond length is 1.38 Å. The C(7)-H(3) bond length is 0.95 Å. In the tenth C site, C(8) is bonded in a bent 120 degrees geometry to one C(4), one O(4), and one O(5) atom. The C(8)-O(4) bond length is 1.24 Å. The C(8)-O(5) bond length is 1.23 Å. In the eleventh C site, C(9) is bonded in a bent 120 degrees geometry to one C(5), one O(3), and one O(6) atom. The C(9)-O(3) bond length is 1.24 Å. The C(9)-O(6) bond length is 1.25 Å. In the twelfth C site, C(25) is bonded in a distorted trigonal planar geometry to one C(27), one C(31), and one N(1) atom. The C(25)-C(27) bond length is 1.41 Å. The C(25)-C(31) bond length is 1.44 Å. The C(25)-N(1) bond length is 1.37 Å. In the thirteenth C site, C(26) is bonded in a distorted trigonal planar geometry to one C(27), one C(30), and one N(2) atom. The C(26)-C(27) bond length is 1.38 Å. The C(26)-C(30) bond length is 1.43 Å. The C(26)-N(2) bond length is 1.38 Å. In the fourteenth C site, C(27) is bonded in a trigonal planar geometry to one C(25), one C(26), and one C(28) atom. The C(27)-C(28) bond length is 1.50 Å. In the fifteenth C site, C(28) is bonded in a trigonal planar geometry to one C(27) and two equivalent C(3) atoms. In the sixteenth C site, C(29) is bonded in a distorted trigonal planar geometry to two equivalent C(1) and one H(11) atom. The C(29)-H(11) bond length is 0.95 Å. In the seventeenth C site, C(30) is bonded in a distorted single-bond geometry to one C(26) and one H(12) atom. The C(30)-H(12) bond length is 0.95 Å. In the eighteenth C site, C(31) is bonded in a distorted single-bond geometry to one C(25) and one H(13) atom. The C(31)-H(13) bond length is 0.95 Å. In the nineteenth C site, C(32) is bonded in a trigonal planar geometry to one H(14) and two equivalent O(9) atoms. The C(32)-H(14) bond length is 0.95 Å. Both C(32)-O(9) bond lengths are 1.27 Å. In the twentieth C site, C(10) is bonded in a trigonal planar geometry to one H(4) and two equivalent O(7) atoms. The C(10)-H(4) bond length is 0.95 Å. Both C(10)-O(7) bond lengths are 1.08 Å. In the twenty-first C site, C(11) is bonded in a distorted trigonal planar geometry to one C(14), one C(23), and one N(4) atom. The C(11)-C(14) bond length is 1.35 Å. The C(11)-N(4) bond length is 1.36 Å. In the twenty-second C site, C(12) is bonded in a distorted trigonal planar geometry to one C(14), one C(24), and one N(5) atom. The C(12)-C(14) bond length is 1.41 Å. The C(12)-N(5) bond length is 1.35 Å. In the twenty-third C site, C(13) is bonded in a trigonal planar geometry to one C(18) and two equivalent C(2) atoms. The C(13)-C(18) bond length is 1.45 Å. In the twenty-fourth C site, C(14) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(17) atom. The C(14)-C(17) bond length is 1.51 Å. In the twenty-fifth C site, C(15) is bonded in a distorted trigonal planar geometry to one C(18), one C(21), and one N(5) atom. The C(15)-C(18) bond length is 1.41 Å. The C(15)-C(21) bond length is 1.44 Å. The C(15)-N(5) bond length is 1.39 Å. In the twenty-sixth C site, C(16) is bonded in a distorted single-bond geometry to one C(19) and one H(5) atom. The C(16)-C(19) bond length is 1.44 Å. The C(16)-H(5) bond length is 0.95 Å. In the twenty-seventh C site, C(17) is bonded in a trigonal planar geometry to one C(14) and two equivalent C(7) atoms. In the twenty-eighth C site, C(18) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(19) atom. The C(18)-C(19) bond length is 1.38 Å. In the twenty-ninth C site, C(19) is bonded in a distorted trigonal planar geometry to one C(16), one C(18), and one N(3) atom. The C(19)-N(3) bond length is 1.42 Å. In the thirtieth C site, C(20) is bonded in a distorted trigonal planar geometry to two equivalent C(4) and one H(6) atom. The C(20)-H(6) bond length is 0.95 Å. In the thirty-first C site, C(21) is bonded in a distorted single-bond geometry to one C(15) and one H(7) atom. The C(21)-H(7) bond length is 0.95 Å. In the thirty-second C site, C(22) is bonded in a distorted trigonal planar geometry to two equivalent C(5) and one H(8) atom. The C(22)-H(8) bond length is 0.95 Å. There are five inequivalent N sites. In the first N site, N(5) is bonded in a 4-coordinate geometry to two equivalent Zn(2), one C(12), and one C(15) atom. In the second N site, N(1) is bonded in a 4-coordinate geometry to two equivalent Zn(1) and two equivalent C(25) atoms. In the third N site, N(2) is bonded in a distorted water-like geometry to two equivalent Zn(1) and two equivalent C(26) atoms. In the fourth N site, N(3) is bonded in a 4-coordinate geometry to two equivalent Zn(2) and two equivalent C(19) atoms. In the fifth N site, N(4) is bonded in a 4-coordinate geometry to two equivalent Zn(2) and two equivalent C(11) atoms. There are fourteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(16) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(20) 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(23) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(24) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(29) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(30) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(31) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(32) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Mn(2) and one C(6) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(6) atom. In the third O site, O(3) is bonded in an L-shaped geometry to one Mn(1) and one C(9) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one Mn(1) and one C(8) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Mn(2) and one C(8) atom. In the sixth O site, O(6) is bonded in an L-shaped geometry to one Mn(1) and one C(9) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Mn(1) and one C(10) atom. In the eighth O site, O(8) is bonded in a trigonal non-coplanar geometry to one Mn(2) and two equivalent Mn(1) atoms. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Mn(2) and one C(32) atom. Linkers: 6 [O]C(=O)c1cc(C([O])=O)cc(/C2=C3\C=C/C(=C(\c4cc(C([O])=O)cc(C([O])=O)c4)C4=N/C(=C(/c5cc(C([O])=O)cc(C([O])=O)c5)C5=CC=C([N]5)/C(c5cc(C([O])=O)cc(C([O])=O)c5)=C5/C=CC2=N5)C=C4)[N]3)c1. Metal clusters: 4 [C]1O[Mn]23(O[CH]O[Mn]456O[C]O[Mn]78(O[C]O4)(O[C]O7)O[CH]O[Mn]4(O[C]O5)(O[C]O6)(O[C]O4)O8)O[C]O[Mn]45(O1)(O[C]O4)O[CH]O[Mn]1(O[C]O2)(O[C]O3)(O[C]O1)O5 ,4 [N][Zn]([N])([N])([N])[Zn] ,1 [N][Zn]([N])[Zn]([N])[N] ,1 [N][Zn][Zn]([N])([N])[N]. The MOF has largest included sphere 8.30 A, density 0.95 g/cm3, surface area 3521.66 m2/g, accessible volume 0.66 cm3/g