Datasets:

kjappelbaum

/

chemnlp-text-mofdscribe

like 0

RUGKOV_clean

Zn5C26H16(N9O4)2 crystallizes in the orthorhombic P2_12_12 space group. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted tetrahedral geometry to one N(5), one N(6), one N(7), and one O(2) atom. The Zn(1)-N(5) bond length is 1.99 Å. The Zn(1)-N(6) bond length is 2.01 Å. The Zn(1)-N(7) bond length is 2.02 Å. The Zn(1)-O(2) bond length is 2.02 Å. In the second Zn site, Zn(2) is bonded in a trigonal non-coplanar geometry to one N(1), one N(2), and one N(3) atom. The Zn(2)-N(1) bond length is 2.02 Å. The Zn(2)-N(2) bond length is 2.00 Å. The Zn(2)-N(3) bond length is 2.00 Å. In the third Zn site, Zn(3) is bonded in a 4-coordinate geometry to two equivalent N(4) and two equivalent O(1) atoms. Both Zn(3)-N(4) bond lengths are 2.05 Å. Both Zn(3)-O(1) bond lengths are 1.99 Å. There are thirteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(12), one C(5), and one N(4) atom. The C(1)-C(12) bond length is 1.42 Å. The C(1)-C(5) bond length is 1.35 Å. The C(1)-N(4) bond length is 1.40 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(9), one N(3), and one H(1) atom. The C(2)-C(9) bond length is 1.40 Å. The C(2)-N(3) bond length is 1.33 Å. The C(2)-H(1) 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(5), and one H(2) atom. The C(3)-C(4) bond length is 1.37 Å. The C(3)-N(5) bond length is 1.35 Å. The C(3)-H(2) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(3) atom. The C(4)-C(11) bond length is 1.35 Å. The C(4)-C(13) bond length is 1.43 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(1), one N(1), and one N(7) atom. The C(5)-N(1) bond length is 1.36 Å. The C(5)-N(7) bond length is 1.36 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(9), one N(6), and one H(3) atom. The C(6)-C(9) bond length is 1.37 Å. The C(6)-N(6) bond length is 1.31 Å. The C(6)-H(3) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a bent 120 degrees geometry to one C(9), one O(1), and one O(4) atom. The C(7)-C(9) bond length is 1.49 Å. The C(7)-O(1) bond length is 1.27 Å. The C(7)-O(4) bond length is 1.16 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one N(1), one N(4), and one H(4) atom. The C(8)-N(1) bond length is 1.35 Å. The C(8)-N(4) bond length is 1.37 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(2), one C(6), and one C(7) atom. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one N(7), one N(9), and one H(7) atom. The C(10)-N(7) bond length is 1.33 Å. The C(10)-N(9) bond length is 1.34 Å. The C(10)-H(7) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal planar geometry to one C(4), one N(2), and one H(8) atom. The C(11)-N(2) bond length is 1.32 Å. The C(11)-H(8) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(1), one N(8), and one N(9) atom. The C(12)-N(8) bond length is 1.37 Å. The C(12)-N(9) bond length is 1.31 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(2), and one O(3) atom. The C(13)-O(2) bond length is 1.27 Å. The C(13)-O(3) bond length is 1.27 Å. There are nine inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(2), one C(5), and one C(8) atom. In the second N site, N(2) is bonded in a 3-coordinate geometry to one Zn(2), one C(11), and one N(5) atom. The N(2)-N(5) bond length is 1.37 Å. In the third N site, N(3) is bonded in a 3-coordinate geometry to one Zn(2), one C(2), and one N(6) atom. The N(3)-N(6) bond length is 1.35 Å. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Zn(3), one C(1), and one C(8) atom. In the fifth N site, N(5) is bonded in a 3-coordinate geometry to one Zn(1), one C(3), and one N(2) atom. In the sixth N site, N(6) is bonded in a 3-coordinate geometry to one Zn(1), one C(6), and one N(3) atom. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one Zn(1), one C(10), and one C(5) atom. In the eighth N site, N(8) is bonded in a distorted trigonal planar geometry to one C(12), one H(5), and one H(6) atom. The N(8)-H(5) bond length is 0.86 Å. The N(8)-H(6) bond length is 0.86 Å. In the ninth N site, N(9) is bonded in a bent 120 degrees geometry to one C(10) and one C(12) atom. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(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 N(8) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one N(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. There are four inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Zn(3) and one C(7) atom. In the second O site, O(2) is bonded in a water-like geometry to one Zn(1) and one C(13) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(13) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(7) atom. Linkers: 2 Nc1ncnc2=[N]=CN=c12 ,1 NC1=NC=NC2=N[CH]N([Zn](OC(=O)C3=C[N]N=C3)(OC(=O)C3=C[N]N=C3)N3[CH]N=C4N=CN=C(N)[C]43)[C]12 ,2 [O]C(=O)C1=CN=N[CH]1 ,1 [O]C(=O)C1=C[N]N=C1 ,3 [O]C(=O)[C]1C=NN=C1. Metal clusters: 4 O=[C]O[Zn]1N=N[Zn]N=N1 ,1 O=[C]O[Zn]O[C]=O. The MOF has largest included sphere 6.88 A, density 0.93 g/cm3, surface area 3710.72 m2/g, accessible volume 0.74 cm3/g

YAQCAW_clean

In4P7H9O28 crystallizes in the trigonal P-3c1 space group. There are three inequivalent In sites. In the first In site, In(1) is bonded to one O(3), one O(5), one O(6), one O(8), and one O(9) atom to form InO5 square pyramids that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with three equivalent P(2)O4 tetrahedra. The In(1)-O(3) bond length is 2.13 Å. The In(1)-O(5) bond length is 2.15 Å. The In(1)-O(6) bond length is 2.12 Å. The In(1)-O(8) bond length is 2.09 Å. The In(1)-O(9) bond length is 2.10 Å. In the second In site, In(2) is bonded to six equivalent O(1) atoms to form InO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. All In(2)-O(1) bond lengths are 2.14 Å. In the third In site, In(3) is bonded to six equivalent O(2) atoms to form InO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. All In(3)-O(2) bond lengths are 2.09 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one In(2)O6 octahedra, a cornercorner with one In(3)O6 octahedra, and a cornercorner with one In(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 26-45°. The P(1)-O(1) bond length is 1.48 Å. The P(1)-O(2) bond length is 1.44 Å. The P(1)-O(3) bond length is 1.52 Å. The P(1)-O(4) bond length is 1.56 Å. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent In(1)O5 square pyramids. The P(2)-O(5) bond length is 1.51 Å. The P(2)-O(6) bond length is 1.51 Å. The P(2)-O(7) bond length is 1.60 Å. The P(2)-O(8) bond length is 1.50 Å. In the third P site, P(3) is bonded to one O(10) and three equivalent O(9) atoms to form PO4 tetrahedra that share corners with three equivalent In(1)O5 square pyramids. The P(3)-O(10) bond length is 1.58 Å. All P(3)-O(9) bond lengths are 1.50 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(4) atom. The H(1)-O(4) bond length is 0.96 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(7) atom. The H(2)-O(7) bond length is 0.96 Å. In the third H site, H(3) is bonded in a single-bond geometry to one O(10) atom. The H(3)-O(10) bond length is 0.85 Å. There are ten inequivalent O sites. In the first O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one P(3) and three equivalent H(3) atoms. In the second O site, O(1) is bonded in a distorted bent 150 degrees geometry to one In(2) and one P(1) atom. In the third O site, O(2) is bonded in a bent 150 degrees geometry to one In(3) and one P(1) atom. In the fourth O site, O(3) is bonded in a distorted bent 120 degrees geometry to one In(1) and one P(1) atom. In the fifth O site, O(4) is bonded in a water-like geometry to one P(1) and one H(1) atom. In the sixth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one In(1) and one P(2) atom. In the seventh O site, O(6) is bonded in a distorted bent 150 degrees geometry to one In(1) and one P(2) atom. In the eighth O site, O(7) is bonded in a water-like geometry to one P(2) and one H(2) atom. In the ninth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one In(1) and one P(2) atom. In the tenth O site, O(9) is bonded in a bent 150 degrees geometry to one In(1) and one P(3) atom. Linkers: 24 [O]P([O])(=O)O ,4 O.[H].[O]P([O])[O]. Metal clusters: 16 [In]. The MOF has largest included sphere 4.92 A, density 2.39 g/cm3, surface area 2341.25 m2/g, accessible volume 0.13 cm3/g

IXAZEO_clean

KLa(CO2)5 crystallizes in the monoclinic C2/c space group. K(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(4), and one O(7) atom. The K(1)-O(1) bond length is 2.95 Å. The K(1)-O(2) bond length is 2.93 Å. The K(1)-O(4) bond length is 2.64 Å. The K(1)-O(7) bond length is 2.78 Å. La(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(3), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. The La(1)-O(1) bond length is 2.55 Å. The La(1)-O(10) bond length is 2.58 Å. The La(1)-O(3) bond length is 2.47 Å. The La(1)-O(5) bond length is 2.54 Å. The La(1)-O(6) bond length is 2.54 Å. The La(1)-O(7) bond length is 2.56 Å. The La(1)-O(8) bond length is 2.56 Å. The La(1)-O(9) bond length is 2.59 Å. There are five inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(1)-O(1) bond length is 1.25 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 1.22 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one O(10) and one O(5) atom. The C(3)-O(10) bond length is 1.25 Å. The C(3)-O(5) bond length is 1.23 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one O(6) and one O(8) atom. The C(4)-O(6) bond length is 1.25 Å. The C(4)-O(8) bond length is 1.24 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one O(7) and one O(9) atom. The C(5)-O(7) bond length is 1.25 Å. The C(5)-O(9) bond length is 1.24 Å. There are ten inequivalent O sites. In the first O site, O(9) is bonded in a distorted bent 120 degrees geometry to one La(1) and one C(5) atom. In the second O site, O(10) is bonded in a distorted bent 120 degrees geometry to one La(1) and one C(3) atom. In the third O site, O(1) is bonded in a distorted single-bond geometry to one K(1), one La(1), and one C(1) atom. In the fourth O site, O(2) is bonded in a distorted single-bond geometry to one K(1) and one C(1) atom. In the fifth O site, O(3) is bonded in a bent 120 degrees geometry to one La(1) and one C(2) atom. In the sixth O site, O(4) is bonded in a bent 120 degrees geometry to one K(1) and one C(2) atom. In the seventh O site, O(5) is bonded in a distorted bent 120 degrees geometry to one La(1) and one C(3) atom. In the eighth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one La(1) and one C(4) atom. In the ninth O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one K(1), one La(1), and one C(5) atom. In the tenth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one La(1) and one C(4) atom. Linkers: 20 [O]C(=O)C([O])=O. Metal clusters: 8 [K] ,8 [La]. The MOF has largest included sphere 4.95 A, density 1.50 g/cm3, surface area 2852.96 m2/g, accessible volume 0.29 cm3/g

SUSZOW_clean

AlPO4 is Low Tridymite-derived structured and crystallizes in the orthorhombic Iba2 space group. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(10), one O(2), one O(4), and one O(5) atom to form AlO4 tetrahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The Al(1)-O(10) bond length is 1.69 Å. The Al(1)-O(2) bond length is 1.72 Å. The Al(1)-O(4) bond length is 1.68 Å. The Al(1)-O(5) bond length is 1.70 Å. In the second Al site, Al(2) is bonded to one O(1), one O(7), one O(8), and one O(9) atom to form AlO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Al(2)-O(1) bond length is 1.69 Å. The Al(2)-O(7) bond length is 1.68 Å. The Al(2)-O(8) bond length is 1.71 Å. The Al(2)-O(9) bond length is 1.71 Å. In the third Al site, Al(3) is bonded to one O(12), one O(13), one O(14), and one O(16) atom to form AlO4 tetrahedra that share a cornercorner with one P(3)O4 tetrahedra and corners with three equivalent P(4)O4 tetrahedra. The Al(3)-O(12) bond length is 1.70 Å. The Al(3)-O(13) bond length is 1.73 Å. The Al(3)-O(14) bond length is 1.68 Å. The Al(3)-O(16) bond length is 1.68 Å. In the fourth Al site, Al(4) is bonded to one O(11), one O(15), one O(3), and one O(6) atom to form AlO4 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 Al(4)-O(11) bond length is 1.68 Å. The Al(4)-O(15) bond length is 1.70 Å. The Al(4)-O(3) bond length is 1.69 Å. The Al(4)-O(6) bond length is 1.72 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one Al(2)O4 tetrahedra, a cornercorner with one Al(4)O4 tetrahedra, and corners with two equivalent Al(1)O4 tetrahedra. The P(1)-O(1) bond length is 1.50 Å. The P(1)-O(2) bond length is 1.53 Å. The P(1)-O(3) bond length is 1.50 Å. The P(1)-O(4) bond length is 1.48 Å. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Al(1)O4 tetrahedra, a cornercorner with one Al(4)O4 tetrahedra, and corners with two equivalent Al(2)O4 tetrahedra. The P(2)-O(5) bond length is 1.49 Å. The P(2)-O(6) bond length is 1.52 Å. The P(2)-O(7) bond length is 1.48 Å. The P(2)-O(8) bond length is 1.52 Å. In the third P site, P(3) is bonded to one O(10), one O(11), one O(12), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Al(1)O4 tetrahedra, a cornercorner with one Al(2)O4 tetrahedra, a cornercorner with one Al(3)O4 tetrahedra, and a cornercorner with one Al(4)O4 tetrahedra. The P(3)-O(10) bond length is 1.50 Å. The P(3)-O(11) bond length is 1.49 Å. The P(3)-O(12) bond length is 1.49 Å. The P(3)-O(9) bond length is 1.52 Å. In the fourth P site, P(4) is bonded to one O(13), one O(14), one O(15), and one O(16) atom to form PO4 tetrahedra that share a cornercorner with one Al(4)O4 tetrahedra and corners with three equivalent Al(3)O4 tetrahedra. The P(4)-O(13) bond length is 1.54 Å. The P(4)-O(14) bond length is 1.49 Å. The P(4)-O(15) bond length is 1.51 Å. The P(4)-O(16) bond length is 1.48 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Al(2) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Al(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Al(4) and one P(1) atom. In the fourth O site, O(4) is bonded in a linear geometry to one Al(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Al(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Al(4) and one P(2) atom. In the seventh O site, O(7) is bonded in a linear geometry to one Al(2) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Al(2) and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Al(2) and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Al(1) and one P(3) atom. In the eleventh O site, O(11) is bonded in a linear geometry to one Al(4) and one P(3) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Al(3) and one P(3) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Al(3) and one P(4) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Al(3) and one P(4) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Al(4) and one P(4) atom. In the sixteenth O site, O(16) is bonded in a linear geometry to one Al(3) and one P(4) atom. Linkers: 32 [O]P([O])([O])=O. Metal clusters: 32 [Al]. The MOF has largest included sphere 6.37 A, density 1.92 g/cm3, surface area 2572.88 m2/g, accessible volume 0.18 cm3/g

WAWGOQ_clean

ZnC24H13(NO2)2 crystallizes in the monoclinic C2/c space group. The structure consists of a ZnC24H13(NO2)2 framework. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a rectangular see-saw-like geometry to one N(1), one N(2), one N(3), and one N(4) atom. The Zn(1)-N(1) bond length is 2.06 Å. The Zn(1)-N(2) bond length is 2.07 Å. The Zn(1)-N(3) bond length is 2.04 Å. The Zn(1)-N(4) bond length is 2.05 Å. In the second Zn site, Zn(2) is bonded in a distorted tetrahedral geometry to one O(2), one O(4), one O(5), and one O(7) atom. The Zn(2)-O(2) bond length is 1.95 Å. The Zn(2)-O(4) bond length is 1.95 Å. The Zn(2)-O(5) bond length is 1.95 Å. The Zn(2)-O(7) bond length is 1.97 Å. There are forty-eight inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one C(20), and one N(4) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-C(20) bond length is 1.42 Å. The C(1)-N(4) bond length is 1.39 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(21), and one C(3) atom. The C(2)-C(21) bond length is 1.52 Å. The C(2)-C(3) 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), and one N(1) atom. The C(3)-C(4) bond length is 1.44 Å. The C(3)-N(1) bond length is 1.39 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one H(1) atom. The C(4)-H(1) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(6) and one H(2) atom. The C(5)-C(6) bond length is 1.45 Å. The C(5)-H(2) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(5), one C(7), and one N(1) atom. The C(6)-C(7) bond length is 1.38 Å. The C(6)-N(1) bond length is 1.38 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(28), one C(6), and one C(8) atom. The C(7)-C(28) bond length is 1.45 Å. The C(7)-C(8) bond length is 1.44 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(7), one C(9), and one N(2) atom. The C(8)-C(9) bond length is 1.45 Å. The C(8)-N(2) bond length is 1.39 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(8) and one H(3) atom. The C(9)-H(3) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(11) and one H(4) atom. The C(10)-C(11) bond length is 1.43 Å. The C(10)-H(4) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one N(2) atom. The C(11)-C(12) bond length is 1.40 Å. The C(11)-N(2) bond length is 1.39 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(35) atom. The C(12)-C(13) bond length is 1.38 Å. The C(12)-C(35) bond length is 1.52 Å. In the thirteenth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(12), one C(14), and one N(3) atom. The C(13)-C(14) bond length is 1.43 Å. The C(13)-N(3) bond length is 1.37 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13) and one H(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 1.44 Å. The C(15)-H(6) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(15), one C(17), and one N(3) atom. The C(16)-C(17) bond length is 1.40 Å. The C(16)-N(3) bond length is 1.36 Å. In the seventeenth C site, C(17) is bonded in a trigonal planar geometry to one C(16), one C(18), and one C(42) atom. The C(17)-C(18) bond length is 1.39 Å. The C(17)-C(42) bond length is 1.50 Å. In the eighteenth C site, C(18) is bonded in a trigonal planar geometry to one C(17), one C(19), and one N(4) atom. The C(18)-C(19) bond length is 1.42 Å. The C(18)-N(4) 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) and one H(7) atom. The C(19)-H(7) bond length is 0.93 Å. In the twentieth C site, C(20) is bonded in a distorted single-bond geometry to one C(1) and one H(8) atom. The C(20)-H(8) bond length is 0.93 Å. In the twenty-first C site, C(21) is bonded in a trigonal planar geometry to one C(2), one C(22), and one C(26) atom. The C(21)-C(22) bond length is 1.32 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) and one H(9) atom. The C(22)-H(9) bond length is 0.93 Å. In the twenty-third 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 1.35 Å. The C(23)-H(10) bond length is 0.93 Å. In the twenty-fourth C site, C(24) is bonded in a trigonal planar geometry to one C(23), one C(25), and one C(27) atom. The C(24)-C(25) bond length is 1.35 Å. The C(24)-C(27) bond length is 1.52 Å. In the twenty-fifth C site, C(25) is bonded in a distorted single-bond geometry to one C(24) and one H(11) atom. The C(25)-H(11) bond length is 0.93 Å. In the twenty-sixth C site, C(26) is bonded in a distorted single-bond geometry to one C(21) and one H(12) atom. The C(26)-H(12) bond length is 0.93 Å. In the twenty-seventh C site, C(27) is bonded in a distorted bent 120 degrees geometry to one C(24), one O(1), and one O(2) atom. The C(27)-O(1) bond length is 1.29 Å. The C(27)-O(2) bond length is 1.22 Å. In the twenty-eighth C site, C(28) is bonded in a trigonal planar geometry to one C(29), one C(33), and one C(7) atom. The C(28)-C(29) bond length is 1.35 Å. The C(28)-C(33) bond length is 1.39 Å. In the twenty-ninth C site, C(29) is bonded in a distorted single-bond geometry to one C(28) and one H(14) atom. The C(29)-H(14) bond length is 0.93 Å. In the thirtieth C site, C(30) is bonded in a distorted single-bond geometry to one C(31) and one H(15) atom. The C(30)-C(31) bond length is 1.34 Å. The C(30)-H(15) bond length is 0.93 Å. In the thirty-first C site, C(31) is bonded in a trigonal planar geometry to one C(30), one C(32), and one C(34) atom. The C(31)-C(32) bond length is 1.36 Å. The C(31)-C(34) bond length is 1.53 Å. In the thirty-second C site, C(32) is bonded in a distorted trigonal planar geometry to one C(31), one C(33), and one H(16) atom. The C(32)-C(33) bond length is 1.41 Å. The C(32)-H(16) bond length is 0.93 Å. In the thirty-third C site, C(33) is bonded in a distorted single-bond geometry to one C(28), one C(32), and one H(17) atom. The C(33)-H(17) bond length is 0.93 Å. In the thirty-fourth C site, C(34) is bonded in a bent 120 degrees geometry to one C(31), one O(3), and one O(4) atom. The C(34)-O(3) bond length is 1.21 Å. The C(34)-O(4) bond length is 1.34 Å. In the thirty-fifth C site, C(35) is bonded in a trigonal planar geometry to one C(12), one C(36), and one C(40) atom. The C(35)-C(36) bond length is 1.38 Å. The C(35)-C(40) bond length is 1.33 Å. In the thirty-sixth C site, C(36) is bonded in a distorted single-bond geometry to one C(35) and one H(19) atom. The C(36)-H(19) bond length is 0.93 Å. In the thirty-seventh C site, C(37) is bonded in a distorted single-bond geometry to one C(38) and one H(20) atom. The C(37)-C(38) bond length is 1.39 Å. The C(37)-H(20) bond length is 0.93 Å. In the thirty-eighth C site, C(38) is bonded in a trigonal planar geometry to one C(37), one C(39), and one C(41) atom. The C(38)-C(39) bond length is 1.36 Å. The C(38)-C(41) bond length is 1.48 Å. In the thirty-ninth C site, C(39) is bonded in a distorted trigonal planar geometry to one C(38), one C(40), and one H(21) atom. The C(39)-C(40) bond length is 1.39 Å. The C(39)-H(21) bond length is 0.93 Å. In the fortieth C site, C(40) is bonded in a distorted single-bond geometry to one C(35), one C(39), and one H(22) atom. The C(40)-H(22) bond length is 0.93 Å. In the forty-first C site, C(41) is bonded in a distorted bent 120 degrees geometry to one C(38), one O(5), and one O(6) atom. The C(41)-O(5) bond length is 1.23 Å. The C(41)-O(6) bond length is 1.26 Å. In the forty-second C site, C(42) is bonded in a trigonal planar geometry to one C(17), one C(43), and one C(47) atom. The C(42)-C(43) bond length is 1.35 Å. The C(42)-C(47) bond length is 1.41 Å. In the forty-third C site, C(43) is bonded in a distorted single-bond geometry to one C(42) and one H(23) atom. The C(43)-H(23) bond length is 0.93 Å. In the forty-fourth C site, C(44) is bonded in a distorted single-bond geometry to one C(45) and one H(24) atom. The C(44)-C(45) bond length is 1.35 Å. The C(44)-H(24) bond length is 0.93 Å. In the forty-fifth C site, C(45) is bonded in a trigonal planar geometry to one C(44), one C(46), and one C(48) atom. The C(45)-C(46) bond length is 1.36 Å. The C(45)-C(48) bond length is 1.48 Å. In the forty-sixth C site, C(46) is bonded in a distorted trigonal planar geometry to one C(45), one C(47), and one H(25) atom. The C(46)-C(47) bond length is 1.40 Å. The C(46)-H(25) bond length is 0.93 Å. In the forty-seventh C site, C(47) is bonded in a distorted single-bond geometry to one C(42), one C(46), and one H(26) atom. The C(47)-H(26) bond length is 0.93 Å. In the forty-eighth C site, C(48) is bonded in a bent 120 degrees geometry to one C(45), one O(7), and one O(8) atom. The C(48)-O(7) bond length is 1.24 Å. The C(48)-O(8) bond length is 1.29 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(1), one C(3), and one C(6) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Zn(1), one C(11), and one C(8) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Zn(1), one C(13), and one C(16) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Zn(1), one C(1), and one C(18) atom. There are twenty-six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(9) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(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(19) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(20) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(22) 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(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 distorted single-bond geometry to one O(1) and one O(6) atom. The H(13)-O(1) bond length is 0.98 Å. The H(13)-O(6) bond length is 1.63 Å. 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(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 O(4) atom. The H(18)-O(4) bond length is 0.96 Å. In the nineteenth H site, H(19) is bonded in a single-bond geometry to one C(36) atom. In the twentieth H site, H(20) is bonded in a single-bond geometry to one C(37) atom. In the twenty-first H site, H(21) is bonded in a single-bond geometry to one C(39) atom. In the twenty-second H site, H(22) is bonded in a single-bond geometry to one C(40) atom. In the twenty-third H site, H(23) is bonded in a single-bond geometry to one C(43) atom. In the twenty-fourth H site, H(24) is bonded in a single-bond geometry to one C(44) atom. In the twenty-fifth H site, H(25) is bonded in a single-bond geometry to one C(46) atom. In the twenty-sixth H site, H(26) is bonded in a single-bond geometry to one C(47) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one C(27) and one H(13) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(27) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(34) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Zn(2), one C(34), and one H(18) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(41) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one C(41) and one H(13) atom. In the seventh O site, O(7) is bonded in a water-like geometry to one Zn(2) and one C(48) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one C(48) atom. Linkers: 2 [O]C(=O)c1ccc(cc1)C1=C2C=CC3=[N]2[Zn@]24n5c1ccc5C(=C1[N]2=C(C=C1)C(=c1n4c(=C3c2ccc(cc2)C(=O)[O])cc1)c1ccc(cc1)C(=O)O)c1ccc(cc1)C(=O)O ,1 [O]C(=O)c1ccc(cc1)C1=C2C=CC3=[N]2[Zn@@]24n5c1ccc5C(=C1[N]2=C(C=C1)C(=c1n4c(=C3c2ccc(cc2)C(=O)O)cc1)c1ccc(cc1)C(=O)O)c1ccc(cc1)C(=O)[O] ,1 [O]C(=O)c1ccc(cc1)C1=C2C=CC3=[N]2[Zn@@]24n5c1ccc5C(=C1[N]2=C(C=C1)C(=c1n4c(=C3c2ccc(cc2)C(=O)[O])cc1)c1ccc(cc1)C(=O)O)c1ccc(cc1)C(=O)O. Metal clusters: 4 O=[C]O.[O][C]O[Zn](O[C]O)O[C]=O. RCSR code: pts. The MOF has largest included sphere 10.47 A, density 0.69 g/cm3, surface area 4461.79 m2/g, accessible volume 1.00 cm3/g

WULJUJ_clean

CuH2(C3O2)2 crystallizes in the cubic Fm-3m space group. Cu(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(1) atoms. All Cu(1)-O(1) bond lengths are 1.95 Å. There are three inequivalent C sites. In the first C site, C(3) is bonded in a distorted single-bond geometry to two equivalent C(1) and one H(1) atom. Both C(3)-C(1) bond lengths are 1.40 Å. The C(3)-H(1) bond length is 1.08 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(1) and two equivalent O(1) atoms. The C(2)-C(1) bond length is 1.51 Å. Both C(2)-O(1) bond lengths are 1.26 Å. In the third C site, C(1) is bonded in a trigonal planar geometry to one C(2) and two equivalent C(3) atoms. H(1) is bonded in a single-bond geometry to one C(3) atom. O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(2) atom. Linkers: 32 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 24 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: tbo. The MOF has largest included sphere 13.25 A, density 0.88 g/cm3, surface area 3157.46 m2/g, accessible volume 0.79 cm3/g

INOMOP_clean

CaC6H2SO4 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. The Ca(1)-O(3) bond length is 2.37 Å. There is one shorter (2.29 Å) and one longer (2.83 Å) Ca(1)-O(1) bond length. There is one shorter (2.34 Å) and one longer (2.43 Å) Ca(1)-O(2) bond length. There are six inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(4), one O(1), and one O(2) atom. The C(1)-C(4) bond length is 1.48 Å. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.27 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(3), and one O(4) atom. The C(2)-C(5) bond length is 1.50 Å. The C(2)-O(3) bond length is 1.27 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(5) and one H(1) atom. The C(3)-C(5) bond length is 1.37 Å. The C(3)-H(1) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(1), one C(6), and one S(1) atom. The C(4)-C(6) bond length is 1.37 Å. The C(4)-S(1) bond length is 1.72 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(2), one C(3), and one S(1) atom. The C(5)-S(1) bond length is 1.72 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(4) and one H(2) atom. The C(6)-H(2) bond length is 0.95 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. S(1) is bonded in an L-shaped geometry to one C(4) and one C(5) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Ca(1) and one C(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ca(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(2) atom. Linkers: 4 [O]C(=O)c1ccc(C([O])=O)s1. Metal clusters: 4 [Ca]. RCSR code: fes. The MOF has largest included sphere 5.26 A, density 1.10 g/cm3, surface area 4462.40 m2/g, accessible volume 0.43 cm3/g

POVXII_clean

Mn3H6(C5O6)2(CH3)2 crystallizes in the orthorhombic Pnma space group. The structure consists of eight 02329_fluka molecules inside a Mn3H6(C5O6)2 framework. In the Mn3H6(C5O6)2 framework, there are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(6), two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form a mixture of distorted edge, corner, and face-sharing MnO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. The Mn(1)-O(6) bond length is 2.30 Å. Both Mn(1)-O(1) bond lengths are 2.29 Å. Both Mn(1)-O(4) bond lengths are 2.25 Å. Both Mn(1)-O(5) bond lengths are 2.32 Å. In the second Mn site, Mn(2) is bonded to one O(6), one O(7), two equivalent O(1), and two equivalent O(4) atoms to form a mixture of edge and face-sharing MnO6 octahedra. The Mn(2)-O(6) bond length is 2.17 Å. The Mn(2)-O(7) bond length is 2.10 Å. Both Mn(2)-O(1) bond lengths are 2.21 Å. Both Mn(2)-O(4) bond lengths are 2.17 Å. In the third Mn site, Mn(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form corner-sharing MnO6 octahedra. Both Mn(3)-O(2) bond lengths are 2.15 Å. Both Mn(3)-O(3) bond lengths are 2.13 Å. Both Mn(3)-O(5) bond lengths are 2.14 Å. There are seven inequivalent C sites. In the first C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(6) and two equivalent O(5) atoms. The C(5)-C(6) bond length is 1.50 Å. Both C(5)-O(5) bond lengths are 1.25 Å. In the second C site, C(6) is bonded in a single-bond geometry to one C(5) atom. In the third C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(6), and one O(7) atom. The C(7)-C(8) bond length is 1.51 Å. The C(7)-O(6) bond length is 1.28 Å. The C(7)-O(7) bond length is 1.24 Å. In the fourth C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one O(1), and one O(3) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.28 Å. The C(1)-O(3) bond length is 1.24 Å. In the fifth C site, C(2) is bonded in a trigonal non-coplanar geometry to one C(1) and three equivalent H(1,2,3) atoms. All C(2)-H(1,2,3) bond lengths are 0.98 Å. In the sixth C site, C(3) is bonded in a distorted bent 120 degrees geometry to one O(2) and one O(4) atom. The C(3)-O(2) bond length is 1.24 Å. The C(3)-O(4) bond length is 1.28 Å. In the seventh C site, C(8) is bonded in a single-bond geometry to one C(7) atom. H(1,2,3) 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 3-coordinate geometry to one Mn(1), one Mn(2), and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Mn(3) and one C(3) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Mn(3) and one C(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one C(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(3), and one C(5) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one C(7) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Mn(2) and one C(7) atom. Linkers: 8 [C]C([O])=O ,16 CC([O])=O. Metal clusters: 12 [Mn]. The MOF has largest included sphere 4.52 A, density 1.58 g/cm3, surface area 3518.08 m2/g, accessible volume 0.25 cm3/g

QOZGAP_clean

CuC14H8(N4O3)2 crystallizes in the monoclinic P2_1/c space group. Cu(1) is bonded in a distorted square co-planar geometry to two equivalent N(1), two equivalent O(2), and two equivalent O(3) atoms. Both Cu(1)-N(1) bond lengths are 1.98 Å. Both Cu(1)-O(2) bond lengths are 2.51 Å. Both Cu(1)-O(3) bond lengths are 2.01 Å. There are seven inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(1), one N(3), and one H(2) atom. The C(1)-N(1) bond length is 1.29 Å. The C(1)-N(3) bond length is 1.34 Å. The C(1)-H(2) bond length is 0.95 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one N(2), one N(3), and one H(3) atom. The C(2)-N(2) bond length is 1.31 Å. The C(2)-N(3) bond length is 1.36 Å. The C(2)-H(3) bond length is 0.95 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(4), one N(4), and one O(1) atom. The C(3)-C(4) bond length is 1.51 Å. The C(3)-N(4) bond length is 1.37 Å. The C(3)-O(1) bond length is 1.22 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 1.42 Å. The C(4)-C(6) bond length is 1.37 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 1.51 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(4), 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 distorted bent 120 degrees geometry to one C(5), one O(2), and one O(3) atom. The C(7)-O(2) bond length is 1.22 Å. The C(7)-O(3) bond length is 1.27 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(1), and one N(2) atom. The N(1)-N(2) bond length is 1.36 Å. In the second N site, N(2) is bonded in a distorted water-like geometry to one C(2) and one N(1) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one C(1), one C(2), and one N(4) atom. The N(3)-N(4) bond length is 1.39 Å. In the fourth N site, N(4) is bonded in a 3-coordinate geometry to one C(3), one N(3), and one H(1) atom. The N(4)-H(1) bond length is 0.88 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(1) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(2) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(6) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one C(3) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Cu(1) and one C(7) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one Cu(1) and one C(7) atom. Linkers: 1 [CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH]=[N].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]=N[Cu][N].[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]C(=O)N[N].[C]C([O])=O.[C][C].[C][C].[C][C].[C][C].[C][C]C=[C].[C][N].[C][N][N].[C][N][N][CH].[Cu].[Cu].[Cu].[Cu].[Cu].[Cu].[Cu].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[NH].[NH].[NH].[NH].[NH].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N]N[C]=O.[N][NH].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O] ,1 [CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH][N][N][CH].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[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[Cu][N].[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]=[C][C]C=[C].[C]C([O])=O.[C][C].[C][C].[C][C][C]=[C].[C][N][NH].[C][N][N][C].[Cu].[Cu].[Cu].[Cu].[Cu].[Cu].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[NH].[NH].[NH].[NH].[NH].[NH].[NH].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[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][C]=O. Metal clusters: 1 O=[C]O[Cu]O[C]=O. The MOF has largest included sphere 4.87 A, density 1.20 g/cm3, surface area 3742.76 m2/g, accessible volume 0.42 cm3/g

UNECUN_clean

CdZn2C18H6O13 crystallizes in the tetragonal I4cm space group. Cd(1) is bonded to one O(7), two equivalent O(1), and two equivalent O(6) atoms to form CdO5 square pyramids that share corners with two equivalent Zn(1)O4 tetrahedra. The Cd(1)-O(7) bond length is 2.17 Å. Both Cd(1)-O(1) bond lengths are 2.16 Å. Both Cd(1)-O(6) bond lengths are 2.10 Å. Zn(1) is bonded to one O(2), one O(3), one O(5), and one O(7) atom to form ZnO4 tetrahedra that share a cornercorner with one Cd(1)O5 square pyramid and a cornercorner with one Zn(1)O4 tetrahedra. The Zn(1)-O(2) bond length is 1.99 Å. The Zn(1)-O(3) bond length is 1.94 Å. The Zn(1)-O(5) bond length is 1.97 Å. The Zn(1)-O(7) bond length is 1.95 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 1.53 Å. The C(1)-O(1) bond length is 1.26 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 1.35 Å. The C(2)-C(7) bond length is 1.41 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 1.41 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(8) atom. The C(4)-C(5) bond length is 1.40 Å. The C(4)-C(8) bond length is 1.51 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4), one C(6), and one H(2) atom. The C(5)-C(6) bond length is 1.41 Å. The C(5)-H(2) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(9) atom. The C(6)-C(7) bond length is 1.38 Å. The C(6)-C(9) bond length is 1.53 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(2), one C(6), and one H(3) atom. The C(7)-H(3) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.26 Å. The C(8)-O(4) bond length is 1.22 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(5), and one O(6) atom. The C(9)-O(5) bond length is 1.28 Å. The C(9)-O(6) 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(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. There are seven inequivalent O sites. In the first O site, O(7) is bonded in a trigonal non-coplanar geometry to one Cd(1) and two equivalent Zn(1) atoms. In the second O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cd(1) and one C(1) atom. In the third O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(1) atom. In the fourth O site, O(3) is bonded in a water-like geometry to one Zn(1) and one C(8) atom. In the fifth O site, O(4) is bonded in a single-bond geometry to one C(8) atom. In the sixth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(9) atom. In the seventh O site, O(6) is bonded in a bent 120 degrees geometry to one Cd(1) and one C(9) atom. Linkers: 16 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 8 O=[C]O[Zn@]12O[C]O[Cd]3(O[C]O[Zn@](O[C]=O)(O[C]O3)O1)O[C]O2. RCSR code: sab. The MOF has largest included sphere 8.21 A, density 1.18 g/cm3, surface area 3356.84 m2/g, accessible volume 0.49 cm3/g

WAHGIY_clean

CuC20N5H13O6 is Hg_xSn structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CuC20N5H13O6 clusters. Cu(1) is bonded in a trigonal bipyramidal geometry to one N(1), one N(4), one O(1), one O(2), and one O(3) atom. The Cu(1)-N(1) bond length is 2.03 Å. The Cu(1)-N(4) bond length is 2.03 Å. The Cu(1)-O(1) bond length is 1.95 Å. The Cu(1)-O(2) bond length is 2.29 Å. The Cu(1)-O(3) bond length is 1.96 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 1.32 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a single-bond geometry to 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 0.93 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 1.38 Å. The C(3)-C(6) bond length is 1.48 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(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 0.93 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(3), one N(2), and one H(13) atom. The C(6)-N(2) bond length is 1.25 Å. The C(6)-H(13) bond length is 0.99 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(8), one N(3), and one H(12) atom. The C(7)-C(8) bond length is 1.46 Å. The C(7)-N(3) bond length is 1.26 Å. The C(7)-H(12) bond length is 0.97 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 1.37 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 0.93 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(6) atom. The C(10)-N(4) bond length is 1.34 Å. The C(10)-H(6) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal planar geometry to one C(12), one N(4), and one H(7) atom. The C(11)-C(12) bond length is 1.37 Å. The C(11)-N(4) bond length is 1.34 Å. The C(11)-H(7) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(11), one C(8), and one H(8) atom. The C(12)-H(8) bond length is 0.93 Å. In the thirteenth 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 1.39 Å. The C(13)-C(18) bond length is 1.39 Å. The C(13)-C(20) bond length is 1.51 Å. In the fourteenth C site, C(14) is bonded in a single-bond geometry to one C(13) and one H(9) atom. The C(14)-H(9) 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(10) atom. The C(15)-C(16) bond length is 1.39 Å. The C(15)-H(10) 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 C(19) atom. The C(16)-C(17) bond length is 1.38 Å. The C(16)-C(19) bond length is 1.52 Å. In the seventeenth C site, C(17) is bonded in a distorted single-bond geometry to one C(16) and one N(5) atom. The C(17)-N(5) bond length is 1.46 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(13) and one H(11) atom. The C(18)-H(11) bond length is 0.93 Å. In the nineteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one C(16), one O(3), and one O(4) atom. The C(19)-O(3) bond length is 1.26 Å. The C(19)-O(4) bond length is 1.23 Å. In the twentieth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(1), and one O(2) atom. The C(20)-O(1) bond length is 1.27 Å. The C(20)-O(2) bond length is 1.23 Å. There are five inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cu(1), one C(1), and one C(5) atom. In the second N site, N(2) is bonded in a distorted bent 120 degrees geometry to one C(6) and one N(3) atom. The N(2)-N(3) bond length is 1.41 Å. In the third N site, N(3) is bonded in a distorted single-bond geometry to one C(7) and one N(2) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Cu(1), one C(10), and one C(11) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one C(17), one O(5), and one O(6) atom. The N(5)-O(5) bond length is 1.22 Å. The N(5)-O(6) bond length is 1.22 Å. There are thirteen 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(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(14) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(15) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(18) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(7) atom. In the thirteenth H site, H(13) 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 bent 120 degrees geometry to one Cu(1) and one C(20) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Cu(1) and one C(20) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(19) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(19) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one N(5) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one N(5) atom. Linkers: 1 [O][C]c1ccc(C([O])=O)cc1[N+](=O)[O-] ,3 [O]C(=O)c1ccc(C([O])=O)c([N+](=O)[O-])c1. Metal clusters: 2 O=[C]O[Cu]1O[C]O[Cu](O[C]=O)O[C]O1. RCSR code: sql. The MOF has largest included sphere 5.37 A, density 1.29 g/cm3, surface area 4567.15 m2/g, accessible volume 0.34 cm3/g

XOTXAG_clean

NaLaC14H4O11 crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(9), and two equivalent O(11) atoms. The Na(1)-O(10) bond length is 2.57 Å. The Na(1)-O(9) bond length is 2.46 Å. There is one shorter (2.41 Å) and one longer (2.46 Å) Na(1)-O(11) bond length. La(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(2), one O(4), one O(5), one O(6), one O(8), and one O(9) atom. The La(1)-O(1) bond length is 2.72 Å. The La(1)-O(10) bond length is 2.63 Å. The La(1)-O(2) bond length is 2.68 Å. The La(1)-O(4) bond length is 2.55 Å. The La(1)-O(5) bond length is 2.70 Å. The La(1)-O(6) bond length is 2.72 Å. The La(1)-O(8) bond length is 2.61 Å. The La(1)-O(9) bond length is 2.60 Å. There are fourteen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(11), one C(2), and one C(6) atom. The C(1)-C(11) bond length is 1.50 Å. The C(1)-C(2) bond length is 1.38 Å. The C(1)-C(6) bond length is 1.43 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 1.37 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(12), one C(3), and one C(5) atom. The C(4)-C(12) bond length is 1.51 Å. The C(4)-C(5) bond length is 1.44 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 1.44 Å. The C(5)-C(6) bond length is 1.42 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(1), 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 trigonal planar geometry to one C(13), one C(6), and one C(8) atom. The C(7)-C(13) bond length is 1.51 Å. The C(7)-C(8) bond length is 1.37 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(7) and one H(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(14), one C(5), and one C(9) atom. The C(10)-C(14) bond length is 1.50 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(11)-O(1) bond length is 1.26 Å. The C(11)-O(2) bond length is 1.26 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(4), 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 C(7), one O(3), and one O(4) atom. The C(13)-O(3) bond length is 1.27 Å. The C(13)-O(4) bond length is 1.26 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(5), and one O(6) atom. The C(14)-O(5) bond length is 1.26 Å. The C(14)-O(6) bond length is 1.26 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(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. There are eleven inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one La(1) and one C(11) atom. In the second O site, O(2) is bonded in a single-bond geometry to one La(1) and one C(11) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(13) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one La(1) and one C(13) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one La(1) and one C(14) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one La(1) and one C(14) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one C(12) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one La(1) and one C(12) atom. In the ninth O site, O(9) is bonded in a water-like geometry to one Na(1) and one La(1) atom. In the tenth O site, O(10) is bonded in a water-like geometry to one Na(1) and one La(1) atom. In the eleventh O site, O(11) is bonded in a water-like geometry to two equivalent Na(1) atoms. Linkers: 4 [O]C(=O)c1ccc(C([O])=O)c2c(C([O])=O)ccc(C([O])=O)c12. Metal clusters: 2 [O][La]12([O])(O[C]=O)(O[C]=O)(O[C]O1)O[C]O2.[O][La]12([O])(O[C]=O)(O[C]=O)(O[C]O1)O[C]O2.[O][Na].[O][Na]. RCSR code: scu. The MOF has largest included sphere 4.59 A, density 1.46 g/cm3, surface area 3171.95 m2/g, accessible volume 0.32 cm3/g

PAPVIN_clean

TmC23H20(SO3)2(CH)4 crystallizes in the monoclinic P2_1/c space group. The structure consists of sixteen 02329_fluka molecules inside a TmC23H20(SO3)2 framework. In the TmC23H20(SO3)2 framework, Tm(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms. The Tm(1)-O(1) bond length is 2.30 Å. The Tm(1)-O(2) bond length is 2.32 Å. The Tm(1)-O(3) bond length is 2.29 Å. The Tm(1)-O(4) bond length is 2.24 Å. The Tm(1)-O(5) bond length is 2.53 Å. There is one shorter (2.32 Å) and one longer (2.52 Å) Tm(1)-O(6) bond length. There are twenty-three inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.51 Å. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.26 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(7) bond length is 1.40 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(21) atom. The C(3)-H(21) bond length is 0.92 Å. In the fourth C site, C(6) is bonded in a distorted single-bond geometry to one C(7) and one H(24) atom. The C(6)-C(7) bond length is 1.38 Å. The C(6)-H(24) bond length is 0.81 Å. In the fifth C site, C(7) is bonded in a trigonal planar geometry to one C(2), one C(6), and one S(1) atom. The C(7)-S(1) bond length is 1.78 Å. In the sixth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(9), one H(16), one H(19), and one S(1) atom. The C(8)-C(9) bond length is 1.51 Å. The C(8)-H(16) bond length is 0.94 Å. The C(8)-H(19) bond length is 0.95 Å. The C(8)-S(1) bond length is 1.82 Å. In the seventh C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(8) atom. The C(9)-C(10) bond length is 1.40 Å. The C(9)-C(11) bond length is 1.40 Å. In the eighth C site, C(10) is bonded in a trigonal planar geometry to one C(24), one C(25), and one C(9) atom. The C(10)-C(24) bond length is 1.39 Å. The C(10)-C(25) bond length is 1.54 Å. In the ninth C site, C(11) is bonded in a trigonal planar geometry to one C(12), one C(13), and one C(9) atom. The C(11)-C(12) bond length is 1.51 Å. The C(11)-C(13) bond length is 1.41 Å. In the tenth C site, C(12) is bonded in a trigonal non-coplanar geometry to one C(11); one H(2); and two equivalent H(1,3) atoms. The C(12)-H(2) bond length is 0.96 Å. Both C(12)-H(1,3) bond lengths are 0.96 Å. In the eleventh C site, C(13) is bonded in a trigonal planar geometry to one C(11), one C(14), and one C(23) atom. The C(13)-C(14) bond length is 1.50 Å. The C(13)-C(23) bond length is 1.40 Å. In the twelfth C site, C(14) is bonded in a trigonal non-coplanar geometry to one C(13); one H(6); and two equivalent H(4,5) atoms. The C(14)-H(6) bond length is 0.96 Å. Both C(14)-H(4,5) bond lengths are 0.96 Å. In the thirteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(16), one O(3), and one O(4) atom. The C(15)-C(16) bond length is 1.51 Å. The C(15)-O(3) bond length is 1.26 Å. The C(15)-O(4) bond length is 1.26 Å. In the fourteenth 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 1.39 Å. The C(16)-C(21) bond length is 1.42 Å. In the fifteenth C site, C(17) is bonded in a single-bond geometry to one C(16) and one H(7) atom. The C(17)-H(7) bond length is 0.93 Å. In the sixteenth C site, C(20) is bonded in a distorted single-bond geometry to one C(21) and one H(18) atom. The C(20)-C(21) bond length is 1.39 Å. The C(20)-H(18) bond length is 0.87 Å. In the seventeenth C site, C(21) is bonded in a trigonal planar geometry to one C(16), one C(20), and one S(2) atom. The C(21)-S(2) bond length is 1.77 Å. In the eighteenth C site, C(22) is bonded in a water-like geometry to one C(23); two equivalent H(8,9); and one S(2) atom. The C(22)-C(23) bond length is 1.52 Å. Both C(22)-H(8,9) bond lengths are 0.97 Å. The C(22)-S(2) bond length is 1.82 Å. In the nineteenth C site, C(23) is bonded in a trigonal planar geometry to one C(13), one C(22), and one C(24) atom. The C(23)-C(24) bond length is 1.40 Å. In the twentieth C site, C(24) is bonded in a trigonal planar geometry to one C(10), one C(23), and one C(26) atom. The C(24)-C(26) bond length is 1.53 Å. In the twenty-first C site, C(25) is bonded in a trigonal non-coplanar geometry to one C(10) and three equivalent H(10,11,12) atoms. All C(25)-H(10,11,12) bond lengths are 0.96 Å. In the twenty-second C site, C(26) is bonded in a trigonal non-coplanar geometry to one C(24); one H(15); and two equivalent H(13,14) atoms. The C(26)-H(15) bond length is 0.96 Å. Both C(26)-H(13,14) bond lengths are 0.96 Å. In the twenty-third C site, C(27) is bonded in a bent 120 degrees geometry to one O(5) and one O(6) atom. The C(27)-O(5) bond length is 1.25 Å. The C(27)-O(6) bond length is 1.27 Å. There are fourteen inequivalent H sites. In the first H site, H(1,3) is bonded in a single-bond geometry to one C(12) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(12) atom. In the third H site, H(4,5) is bonded in a single-bond geometry to one C(14) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(14) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(17) atom. In the sixth H site, H(8,9) is bonded in a single-bond geometry to one C(22) atom. In the seventh H site, H(10,11,12) is bonded in a single-bond geometry to one C(25) atom. In the eighth H site, H(13,14) is bonded in a single-bond geometry to one C(26) atom. In the ninth H site, H(15) is bonded in a single-bond geometry to one C(26) atom. In the tenth H site, H(16) is bonded in a single-bond geometry to one C(8) atom. In the eleventh H site, H(18) is bonded in a single-bond geometry to one C(20) atom. In the twelfth H site, H(19) is bonded in a single-bond geometry to one C(8) atom. In the thirteenth H site, H(21) is bonded in a single-bond geometry to one C(3) atom. In the fourteenth H site, H(24) is bonded in a single-bond geometry to one C(6) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a water-like geometry to one C(7) and one C(8) atom. In the second S site, S(2) is bonded in a water-like geometry to one C(21) and one C(22) 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 Tm(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Tm(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Tm(1) and one C(15) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Tm(1) and one C(15) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Tm(1) and one C(27) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Tm(1) and one C(27) atom. Linkers: 4 Cc1c(C)c(CSc2ccccc2C([O])=O)c(C)c(C)c1CSc1ccccc1C([O])=O. Metal clusters: 4 [Tm]. The MOF has largest included sphere 4.82 A, density 1.46 g/cm3, surface area 4019.36 m2/g, accessible volume 0.28 cm3/g

HIBGEF_clean

Mg(HCOO)2 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Mg sites. In the first Mg site, Mg(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 a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles range from 63-66°. The Mg(1)-O(1) bond length is 2.09 Å. The Mg(1)-O(2) bond length is 2.10 Å. The Mg(1)-O(3) bond length is 2.09 Å. The Mg(1)-O(4) bond length is 2.08 Å. The Mg(1)-O(5) bond length is 2.10 Å. The Mg(1)-O(6) bond length is 2.05 Å. In the second Mg site, Mg(2) is bonded to one O(1), one O(12), one O(2), one O(3), one O(5), and one O(9) atom to form edge-sharing MgO6 octahedra. The Mg(2)-O(1) bond length is 2.05 Å. The Mg(2)-O(12) bond length is 2.04 Å. The Mg(2)-O(2) bond length is 2.08 Å. The Mg(2)-O(3) bond length is 2.10 Å. The Mg(2)-O(5) bond length is 2.10 Å. The Mg(2)-O(9) bond length is 2.02 Å. In the third Mg site, Mg(3) is bonded to two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 63°. Both Mg(3)-O(6) bond lengths are 2.11 Å. Both Mg(3)-O(7) bond lengths are 2.06 Å. Both Mg(3)-O(8) bond lengths are 2.05 Å. In the fourth Mg site, Mg(4) is bonded to two equivalent O(10), two equivalent O(11), and two equivalent O(4) atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 66°. Both Mg(4)-O(10) bond lengths are 2.05 Å. Both Mg(4)-O(11) bond lengths are 2.03 Å. Both Mg(4)-O(4) bond lengths are 2.11 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(7) atom. The C(1)-H(1) bond length is 0.95 Å. The C(1)-O(1) bond length is 1.28 Å. The C(1)-O(7) bond length is 1.23 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one H(2), one O(2), and one O(8) atom. The C(2)-H(2) bond length is 0.95 Å. The C(2)-O(2) bond length is 1.28 Å. The C(2)-O(8) 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(12), and one O(3) atom. The C(3)-H(3) bond length is 0.95 Å. The C(3)-O(12) bond length is 1.25 Å. The C(3)-O(3) bond length is 1.28 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(9) atom. The C(4)-H(4) bond length is 0.95 Å. The C(4)-O(4) bond length is 1.28 Å. The C(4)-O(9) 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(5) atom. The C(5)-H(5) bond length is 0.95 Å. The C(5)-O(10) bond length is 1.24 Å. The C(5)-O(5) 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(6) 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(6) bond length is 1.28 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(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 Mg(1), one Mg(2), and one C(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mg(2), and one C(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mg(2), and one C(3) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mg(1), one Mg(4), and one C(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mg(2), and one C(5) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Mg(1), one Mg(3), and one C(6) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Mg(3) and one C(1) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Mg(3) and one C(2) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Mg(2) and one C(4) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Mg(4) and one C(5) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Mg(4) and one C(6) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Mg(2) and one C(3) atom. Linkers: 24 [O]C=O. Metal clusters: 12 [Mg]. The MOF has largest included sphere 4.68 A, density 1.42 g/cm3, surface area 3626.36 m2/g, accessible volume 0.27 cm3/g

ILAXEA_clean

CuH16(C7N3)4(CH)8 crystallizes in the tetragonal I4_1/a space group. The structure consists of sixty-four 02329_fluka molecules inside a CuH16(C7N3)4 framework. In each CuH16(C7N3)4 framework, Cu(1) is bonded in a rectangular see-saw-like geometry to two equivalent N(3) and two equivalent N(6) atoms. Both Cu(1)-N(3) bond lengths are 2.01 Å. Both Cu(1)-N(6) bond lengths are 2.01 Å. There are fourteen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(2), one N(3), and one H(1) atom. The C(1)-N(2) bond length is 1.31 Å. The C(1)-N(3) bond length is 1.35 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one N(1), one N(3), and one H(2) atom. The C(2)-N(1) bond length is 1.33 Å. The C(2)-N(3) bond length is 1.32 Å. The C(2)-H(2) bond length is 0.93 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(16), one C(4), and one N(1) atom. The C(3)-C(16) bond length is 1.40 Å. The C(3)-C(4) bond length is 1.40 Å. The C(3)-N(1) bond length is 1.44 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 1.43 Å. The C(4)-C(9) bond length is 1.44 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one H(3) atom. The C(5)-H(3) bond length is 0.93 Å. In the sixth C site, C(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 1.43 Å. The C(8)-H(6) bond length is 0.93 Å. In the seventh C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(4), and one C(8) atom. The C(9)-C(10) bond length is 1.39 Å. In the eighth C site, C(10) is bonded in a distorted single-bond geometry to one C(11), one C(9), and one N(4) atom. The C(10)-C(11) bond length is 1.40 Å. The C(10)-N(4) bond length is 1.44 Å. In the ninth C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(16) atom. The C(11)-C(12) bond length is 1.42 Å. The C(11)-C(16) bond length is 1.43 Å. In the tenth C site, C(12) is bonded in a distorted single-bond geometry to one C(11) and one H(7) atom. The C(12)-H(7) bond length is 0.93 Å. In the eleventh C site, C(15) is bonded in a distorted single-bond geometry to one C(16) and one H(10) atom. The C(15)-C(16) bond length is 1.43 Å. The C(15)-H(10) bond length is 0.93 Å. In the twelfth C site, C(16) is bonded in a trigonal planar geometry to one C(11), one C(15), and one C(3) atom. In the thirteenth C site, C(17) is bonded in a trigonal planar geometry to one N(5), one N(6), and one H(11) atom. The C(17)-N(5) bond length is 1.31 Å. The C(17)-N(6) bond length is 1.37 Å. The C(17)-H(11) bond length is 0.93 Å. In the fourteenth C site, C(18) is bonded in a trigonal planar geometry to one N(4), one N(6), and one H(12) atom. The C(18)-N(4) bond length is 1.33 Å. The C(18)-N(6) bond length is 1.33 Å. The C(18)-H(12) bond length is 0.93 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one C(2), one C(3), 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 water-like geometry to one C(1) and one N(1) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(1), and one C(2) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one C(10), one C(18), 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 water-like geometry to one C(17) and one N(4) atom. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(17), and one C(18) 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(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(5) 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(12) atom. In the sixth H site, H(10) is bonded in a single-bond geometry to one C(15) atom. In the seventh H site, H(11) is bonded in a single-bond geometry to one C(17) atom. In the eighth H site, H(12) is bonded in a single-bond geometry to one C(18) atom. Linkers: 15 c1ccc2c(-n3cncn3)c3ccccc3c(-n3cncn3)c2c1 ,1 [CH]1N=C[N]N1c1c2ccccc2c(-n2cncn2)c2ccccc12. Metal clusters: 8 [Cu]. The MOF has largest included sphere 5.56 A, density 1.04 g/cm3, surface area 4960.15 m2/g, accessible volume 0.51 cm3/g

HAWWEK_clean

CuH8(C2N)4 is Indium-like structured and crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of eight CuH8(C2N)4 clusters. Cu(1) is bonded in a tetrahedral geometry to two equivalent N(1) and two equivalent N(2) atoms. Both Cu(1)-N(1) bond lengths are 2.02 Å. Both Cu(1)-N(2) bond lengths are 2.03 Å. There are four inequivalent C sites. In the first C site, C(2) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(2) atom. The C(2)-N(2) bond length is 1.33 Å. The C(2)-H(2) 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(2) and one H(3) atom. The C(3)-N(2) bond length is 1.35 Å. The C(3)-H(3) bond length is 0.93 Å. In the third C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.35 Å. The C(1)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(4)-N(1) bond length is 1.32 Å. The C(4)-H(4) 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 Cu(1), one C(1), and one C(4) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(1), one C(2), and one C(3) atom. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(4) 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(3) is bonded in a single-bond geometry to one C(3) atom. Linkers: 16 c1cnccn1. Metal clusters: 8 [Cu]. The MOF has largest included sphere 6.09 A, density 0.82 g/cm3, surface area 4892.90 m2/g, accessible volume 0.79 cm3/g

IYOWID_manual

ZnC23NH14O4 crystallizes in the triclinic P1 space group. Zn(1,2,3,4,5,6,7,8,9,10,11,12) is bonded in a square pyramidal geometry to one N(1,2,3,4,5,6,10) and four equivalent O(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48) atoms. The Zn(1,2,3,4,5,6,7,8,9,10,11,12)-N(1,2,3,4,5,6,10) bond length is 2.02 Å. All Zn(1,2,3,4,5,6,7,8,9,10,11,12)-O(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48) bond lengths are 2.05 Å. There are forty inequivalent C sites. In the first C site, C(205,206,207,208,217,218,219,220) is bonded in a single-bond geometry to one C(112,120,164,172); one C(128,180,188); and one H(97,98,99,100,109,110,111,112) atom. The C(205,206,207,208,217,218,219,220)-C(112,120,164,172) bond length is 1.39 Å. The C(205,206,207,208,217,218,219,220)-C(128,180,188) bond length is 1.39 Å. The C(205,206,207,208,217,218,219,220)-H(97,98,99,100,109,110,111,112) bond length is 1.14 Å. In the second C site, C(209,211,212,213,221,222,223,226) is bonded in a single-bond geometry to one C(128,180,188); one C(144,152,196,204); and one H(101,102,103,104,113,114,115,116) atom. The C(209,211,212,213,221,222,223,226)-C(128,180,188) bond length is 1.39 Å. The C(209,211,212,213,221,222,223,226)-C(144,152,196,204) bond length is 1.39 Å. The C(209,211,212,213,221,222,223,226)-H(101,102,103,104,113,114,115,116) bond length is 1.14 Å. In the third C site, C(210,214,215,216,224,225,227,228) is bonded in a single-bond geometry to one C(132); one C(144,152,196,204); and one H(101,102,103,104,113,114,115,116) atom. The C(210,214,215,216,224,225,227,228)-C(132) bond length is 1.39 Å. The C(210,214,215,216,224,225,227,228)-C(144,152,196,204) bond length is 1.39 Å. The C(210,214,215,216,224,225,227,228)-H(101,102,103,104,113,114,115,116) bond length is 1.14 Å. In the fourth C site, C(97,98,99,100,101,102) is bonded in a trigonal planar geometry to one C(97,98,99,100,101,102) and two equivalent C(230,232,234,236,238,240,242,244,246,248,250,252,264,268) atoms. The C(97,98,99,100,101,102)-C(97,98,99,100,101,102) bond length is 1.45 Å. Both C(97,98,99,100,101,102)-C(230,232,234,236,238,240,242,244,246,248,250,252,264,268) bond lengths are 1.37 Å. In the fifth C site, C(229,231,233,235,237,239,241,243,245,247,249,251,253,259,261,263,267,271,273) is bonded in a distorted bent 120 degrees geometry to one C(230,232,234,236,238,240,242,244,246,248,250,252,264,268); one N(1,2,3,4,5,6,10); and one H(121,123,125,127,129,131,133,135,137,139,141,143,145,151,153,155,159,163,165) atom. The C(229,231,233,235,237,239,241,243,245,247,249,251,253,259,261,263,267,271,273)-C(230,232,234,236,238,240,242,244,246,248,250,252,264,268) bond length is 1.43 Å. The C(229,231,233,235,237,239,241,243,245,247,249,251,253,259,261,263,267,271,273)-N(1,2,3,4,5,6,10) bond length is 1.31 Å. The C(229,231,233,235,237,239,241,243,245,247,249,251,253,259,261,263,267,271,273)-H(121,123,125,127,129,131,133,135,137,139,141,143,145,151,153,155,159,163,165) bond length is 1.14 Å. In the sixth C site, C(230,232,234,236,238,240,242,244,246,248,250,252,264,268) is bonded in a distorted trigonal planar geometry to one C(229,231,233,235,237,239,241,243,245,247,249,251,253,259,261,263,267,271,273); one C(97,98,99,100,101,102); and one H(122,124,126,128,130,132,134,136,138,140,142,144,146,152,154,156,160,164,166) atom. The C(230,232,234,236,238,240,242,244,246,248,250,252,264,268)-H(122,124,126,128,130,132,134,136,138,140,142,144,146,152,154,156,160,164,166) bond length is 1.14 Å. In the seventh C site, C(103,108) is bonded in a trigonal planar geometry to one C(104,107); one C(254,260,262,272,274); and one C(256,258,266,270,276) atom. The C(103,108)-C(104,107) bond length is 1.45 Å. The C(103,108)-C(254,260,262,272,274) bond length is 1.37 Å. The C(103,108)-C(256,258,266,270,276) bond length is 1.37 Å. In the eighth C site, C(104,107) is bonded in a trigonal planar geometry to one C(103,108); one C(254,260,262,272,274); and one C(256,258,266,270,276) atom. The C(104,107)-C(254,260,262,272,274) bond length is 1.37 Å. The C(104,107)-C(256,258,266,270,276) bond length is 1.37 Å. In the ninth C site, C(105) is bonded in a trigonal planar geometry to one C(106); one C(254,260,262,272,274); and one C(256,258,266,270,276) atom. The C(105)-C(106) bond length is 1.45 Å. The C(105)-C(254,260,262,272,274) bond length is 1.37 Å. The C(105)-C(256,258,266,270,276) bond length is 1.37 Å. In the tenth C site, C(106) is bonded in a trigonal planar geometry to one C(105) and two equivalent C(230,232,234,236,238,240,242,244,246,248,250,252,264,268) atoms. Both C(106)-C(230,232,234,236,238,240,242,244,246,248,250,252,264,268) bond lengths are 1.37 Å. In the eleventh C site, C(109,113,117,121,157,161,165,169) is bonded in a bent 120 degrees geometry to one C(110,114,118,122,158,162,166,170) and two equivalent O(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48) atoms. The C(109,113,117,121,157,161,165,169)-C(110,114,118,122,158,162,166,170) bond length is 1.48 Å. Both C(109,113,117,121,157,161,165,169)-O(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48) bond lengths are 1.25 Å. In the twelfth C site, C(110,114,118,122,158,162,166,170) is bonded in a trigonal planar geometry to one C(109,113,117,121,157,161,165,169) and two equivalent C(2,4,6,8,42,44,46,48,50,52,54,56,90,92,94,96) atoms. Both C(110,114,118,122,158,162,166,170)-C(2,4,6,8,42,44,46,48,50,52,54,56,90,92,94,96) bond lengths are 1.39 Å. In the thirteenth C site, C(111,115,119,123,159,163,167,171) is bonded in a trigonal planar geometry to one C(112,120,164,172) and two equivalent C(1,3,5,7,41,43,45,47,49,51,53,55,89,91,93,95) atoms. The C(111,115,119,123,159,163,167,171)-C(112,120,164,172) bond length is 1.49 Å. Both C(111,115,119,123,159,163,167,171)-C(1,3,5,7,41,43,45,47,49,51,53,55,89,91,93,95) bond lengths are 1.37 Å. In the fourteenth C site, C(112,120,164,172) is bonded in a trigonal planar geometry to one C(111,115,119,123,159,163,167,171); one C(205,206,207,208,217,218,219,220); and one C(209,211,212,213,221,222,223,226) atom. The C(112,120,164,172)-C(209,211,212,213,221,222,223,226) bond length is 1.39 Å. In the fifteenth C site, C(116,124,160,168) is bonded in a trigonal planar geometry to one C(111,115,119,123,159,163,167,171); one C(205,206,207,208,217,218,219,220); and one C(210,214,215,216,224,225,227,228) atom. The C(116,124,160,168)-C(111,115,119,123,159,163,167,171) bond length is 1.49 Å. The C(116,124,160,168)-C(205,206,207,208,217,218,219,220) bond length is 1.39 Å. The C(116,124,160,168)-C(210,214,215,216,224,225,227,228) bond length is 1.39 Å. In the sixteenth C site, C(125,129,133,137,173,177,181,185) is bonded in a bent 120 degrees geometry to one C(126,130,134,174,178,186) and two equivalent O(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48) atoms. The C(125,129,133,137,173,177,181,185)-C(126,130,134,174,178,186) bond length is 1.48 Å. Both C(125,129,133,137,173,177,181,185)-O(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48) bond lengths are 1.25 Å. In the seventeenth C site, C(126,130,134,174,178,186) is bonded in a trigonal planar geometry to one C(10,12,14,16,58,60,62,64); one C(125,129,133,137,173,177,181,185); and one C(34,36,38,40,82,84,86,88) atom. The C(126,130,134,174,178,186)-C(10,12,14,16,58,60,62,64) bond length is 1.39 Å. The C(126,130,134,174,178,186)-C(34,36,38,40,82,84,86,88) bond length is 1.39 Å. In the eighteenth C site, C(127,135,139,175,179,187) is bonded in a trigonal planar geometry to one C(128,180,188); one C(33,35,37,39,81,83,85,87); and one C(9,11,13,15,57,59,61,63) atom. The C(127,135,139,175,179,187)-C(128,180,188) bond length is 1.49 Å. The C(127,135,139,175,179,187)-C(33,35,37,39,81,83,85,87) bond length is 1.37 Å. The C(127,135,139,175,179,187)-C(9,11,13,15,57,59,61,63) bond length is 1.37 Å. In the nineteenth C site, C(128,180,188) is bonded in a trigonal planar geometry to one C(127,135,139,175,179,187); one C(205,206,207,208,217,218,219,220); and one C(209,211,212,213,221,222,223,226) atom. In the twentieth C site, C(1,3,5,7,41,43,45,47,49,51,53,55,89,91,93,95) is bonded in a distorted trigonal planar geometry to one C(111,115,119,123,159,163,167,171); one C(2,4,6,8,42,44,46,48,50,52,54,56,90,92,94,96); and one H(1,3,5,7,41,43,45,47,49,51,53,55,89,91,93,95) atom. The C(1,3,5,7,41,43,45,47,49,51,53,55,89,91,93,95)-C(2,4,6,8,42,44,46,48,50,52,54,56,90,92,94,96) bond length is 1.38 Å. The C(1,3,5,7,41,43,45,47,49,51,53,55,89,91,93,95)-H(1,3,5,7,41,43,45,47,49,51,53,55,89,91,93,95) bond length is 1.14 Å. In the twenty-first C site, C(2,4,6,8,42,44,46,48,50,52,54,56,90,92,94,96) is bonded in a distorted trigonal planar geometry to one C(1,3,5,7,41,43,45,47,49,51,53,55,89,91,93,95); one C(110,114,118,122,158,162,166,170); and one H(2,4,6,8,34,36,38,40,42,44,46,48,50,52,54,56,82,84,86,88,90,92,94,96) atom. The C(2,4,6,8,42,44,46,48,50,52,54,56,90,92,94,96)-H(2,4,6,8,34,36,38,40,42,44,46,48,50,52,54,56,82,84,86,88,90,92,94,96) bond length is 1.14 Å. In the twenty-second C site, C(131,183) is bonded in a trigonal planar geometry to one C(132); one C(33,35,37,39,81,83,85,87); and one C(9,11,13,15,57,59,61,63) atom. The C(131,183)-C(132) bond length is 1.49 Å. The C(131,183)-C(33,35,37,39,81,83,85,87) bond length is 1.37 Å. The C(131,183)-C(9,11,13,15,57,59,61,63) bond length is 1.37 Å. In the twenty-third C site, C(132) is bonded in a trigonal planar geometry to one C(131,183); one C(205,206,207,208,217,218,219,220); and one C(210,214,215,216,224,225,227,228) atom. The C(132)-C(205,206,207,208,217,218,219,220) bond length is 1.39 Å. In the twenty-fourth C site, C(254,260,262,272,274) is bonded in a distorted trigonal planar geometry to one C(103,108); one C(229,231,233,235,237,239,241,243,245,247,249,251,253,259,261,263,267,271,273); and one H(122,124,126,128,130,132,134,136,138,140,142,144,146,152,154,156,160,164,166) atom. The C(254,260,262,272,274)-C(229,231,233,235,237,239,241,243,245,247,249,251,253,259,261,263,267,271,273) bond length is 1.43 Å. The C(254,260,262,272,274)-H(122,124,126,128,130,132,134,136,138,140,142,144,146,152,154,156,160,164,166) bond length is 1.14 Å. In the twenty-fifth C site, C(255,257,265,269,275) is bonded in a distorted bent 120 degrees geometry to one C(256,258,266,270,276); one N(8,9); and one H(147,149,157,161,167) atom. The C(255,257,265,269,275)-C(256,258,266,270,276) bond length is 1.43 Å. The C(255,257,265,269,275)-N(8,9) bond length is 1.31 Å. The C(255,257,265,269,275)-H(147,149,157,161,167) bond length is 1.14 Å. In the twenty-sixth C site, C(256,258,266,270,276) is bonded in a distorted trigonal planar geometry to one C(104,107); one C(255,257,265,269,275); and one H(148,150,158,162,168) atom. The C(256,258,266,270,276)-H(148,150,158,162,168) bond length is 1.14 Å. In the twenty-seventh C site, C(136,140,176) is bonded in a trigonal planar geometry to one C(127,135,139,175,179,187); one C(205,206,207,208,217,218,219,220); and one C(209,211,212,213,221,222,223,226) atom. The C(136,140,176)-C(127,135,139,175,179,187) bond length is 1.49 Å. The C(136,140,176)-C(205,206,207,208,217,218,219,220) bond length is 1.39 Å. The C(136,140,176)-C(209,211,212,213,221,222,223,226) bond length is 1.39 Å. In the twenty-eighth C site, C(9,11,13,15,57,59,61,63) is bonded in a distorted trigonal planar geometry to one C(10,12,14,16,58,60,62,64); one C(127,135,139,175,179,187); and one H(9,11,13,15,57,59,61,63) atom. The C(9,11,13,15,57,59,61,63)-C(10,12,14,16,58,60,62,64) bond length is 1.38 Å. The C(9,11,13,15,57,59,61,63)-H(9,11,13,15,57,59,61,63) bond length is 1.14 Å. In the twenty-ninth C site, C(10,12,14,16,58,60,62,64) is bonded in a distorted trigonal planar geometry to one C(126,130,134,174,178,186); one C(9,11,13,15,57,59,61,63); and one H(10,12,14,16,18,20,22,24,26,28,30,32,58,60,62,64,66,68,70,72,74,76,78,80) atom. The C(10,12,14,16,58,60,62,64)-H(10,12,14,16,18,20,22,24,26,28,30,32,58,60,62,64,66,68,70,72,74,76,78,80) bond length is 1.14 Å. In the thirtieth C site, C(138,182) is bonded in a trigonal planar geometry to one C(10,12,14,16,58,60,62,64); one C(125,129,133,137,173,177,181,185); and one C(34,36,38,40,82,84,86,88) atom. The C(138,182)-C(10,12,14,16,58,60,62,64) bond length is 1.39 Å. The C(138,182)-C(125,129,133,137,173,177,181,185) bond length is 1.48 Å. The C(138,182)-C(34,36,38,40,82,84,86,88) bond length is 1.39 Å. In the thirty-first C site, C(141,145,149,153,189,193,197,201) is bonded in a bent 120 degrees geometry to one C(142,146,150,154,190,194,198,202) and two equivalent O(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48) atoms. The C(141,145,149,153,189,193,197,201)-C(142,146,150,154,190,194,198,202) bond length is 1.48 Å. Both C(141,145,149,153,189,193,197,201)-O(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48) bond lengths are 1.25 Å. In the thirty-second C site, C(142,146,150,154,190,194,198,202) is bonded in a trigonal planar geometry to one C(141,145,149,153,189,193,197,201) and two equivalent C(18,20,22,24,26,28,30,32,66,68,70,72,74,76,78,80) atoms. Both C(142,146,150,154,190,194,198,202)-C(18,20,22,24,26,28,30,32,66,68,70,72,74,76,78,80) bond lengths are 1.39 Å. In the thirty-third C site, C(143,147,151,155,191,195,199,203) is bonded in a trigonal planar geometry to one C(144,152,196,204) and two equivalent C(17,19,21,23,25,27,29,31,65,67,69,71,73,75,77,79) atoms. The C(143,147,151,155,191,195,199,203)-C(144,152,196,204) bond length is 1.49 Å. Both C(143,147,151,155,191,195,199,203)-C(17,19,21,23,25,27,29,31,65,67,69,71,73,75,77,79) bond lengths are 1.37 Å. In the thirty-fourth C site, C(144,152,196,204) is bonded in a trigonal planar geometry to one C(143,147,151,155,191,195,199,203) and two equivalent C(209,211,212,213,221,222,223,226) atoms. In the thirty-fifth C site, C(17,19,21,23,25,27,29,31,65,67,69,71,73,75,77,79) is bonded in a distorted trigonal planar geometry to one C(143,147,151,155,191,195,199,203); one C(18,20,22,24,26,28,30,32,66,68,70,72,74,76,78,80); and one H(17,19,21,23,25,27,29,31,65,67,69,71,73,75,77,79) atom. The C(17,19,21,23,25,27,29,31,65,67,69,71,73,75,77,79)-C(18,20,22,24,26,28,30,32,66,68,70,72,74,76,78,80) bond length is 1.38 Å. The C(17,19,21,23,25,27,29,31,65,67,69,71,73,75,77,79)-H(17,19,21,23,25,27,29,31,65,67,69,71,73,75,77,79) bond length is 1.14 Å. In the thirty-sixth C site, C(18,20,22,24,26,28,30,32,66,68,70,72,74,76,78,80) is bonded in a distorted trigonal planar geometry to one C(142,146,150,154,190,194,198,202); one C(17,19,21,23,25,27,29,31,65,67,69,71,73,75,77,79); and one H(10,12,14,16,18,20,22,24,26,28,30,32,58,60,62,64,66,68,70,72,74,76,78,80) atom. The C(18,20,22,24,26,28,30,32,66,68,70,72,74,76,78,80)-H(10,12,14,16,18,20,22,24,26,28,30,32,58,60,62,64,66,68,70,72,74,76,78,80) bond length is 1.14 Å. In the thirty-seventh C site, C(148,156,192,200) is bonded in a trigonal planar geometry to one C(143,147,151,155,191,195,199,203); one C(209,211,212,213,221,222,223,226); and one C(210,214,215,216,224,225,227,228) atom. The C(148,156,192,200)-C(143,147,151,155,191,195,199,203) bond length is 1.49 Å. The C(148,156,192,200)-C(209,211,212,213,221,222,223,226) bond length is 1.39 Å. The C(148,156,192,200)-C(210,214,215,216,224,225,227,228) bond length is 1.39 Å. In the thirty-eighth C site, C(33,35,37,39,81,83,85,87) is bonded in a distorted trigonal planar geometry to one C(127,135,139,175,179,187); one C(34,36,38,40,82,84,86,88); and one H(33,35,37,39,81,83,85,87) atom. The C(33,35,37,39,81,83,85,87)-C(34,36,38,40,82,84,86,88) bond length is 1.38 Å. The C(33,35,37,39,81,83,85,87)-H(33,35,37,39,81,83,85,87) bond length is 1.14 Å. In the thirty-ninth C site, C(34,36,38,40,82,84,86,88) is bonded in a distorted trigonal planar geometry to one C(126,130,134,174,178,186); one C(33,35,37,39,81,83,85,87); and one H(2,4,6,8,34,36,38,40,42,44,46,48,50,52,54,56,82,84,86,88,90,92,94,96) atom. The C(34,36,38,40,82,84,86,88)-H(2,4,6,8,34,36,38,40,42,44,46,48,50,52,54,56,82,84,86,88,90,92,94,96) bond length is 1.14 Å. In the fortieth C site, C(184) is bonded in a trigonal planar geometry to one C(131,183); one C(205,206,207,208,217,218,219,220); and one C(209,211,212,213,221,222,223,226) atom. The C(184)-C(131,183) bond length is 1.49 Å. The C(184)-C(205,206,207,208,217,218,219,220) bond length is 1.39 Å. The C(184)-C(209,211,212,213,221,222,223,226) bond length is 1.39 Å. There are three inequivalent N sites. In the first N site, N(1,2,3,4,5,6,10) is bonded in a trigonal planar geometry to one Zn(1,2,3,4,5,6,7,8,9,10,11,12) and two equivalent C(229,231,233,235,237,239,241,243,245,247,249,251,253,259,261,263,267,271,273) atoms. In the second N site, N(7,11,12) is bonded in a trigonal planar geometry to one Zn(1,2,3,4,5,6,7,8,9,10,11,12); one C(229,231,233,235,237,239,241,243,245,247,249,251,253,259,261,263,267,271,273); and one C(255,257,265,269,275) atom. The N(7,11,12)-Zn(1,2,3,4,5,6,7,8,9,10,11,12) bond length is 2.02 Å. The N(7,11,12)-C(229,231,233,235,237,239,241,243,245,247,249,251,253,259,261,263,267,271,273) bond length is 1.31 Å. The N(7,11,12)-C(255,257,265,269,275) bond length is 1.31 Å. In the third N site, N(8,9) is bonded in a trigonal planar geometry to one Zn(1,2,3,4,5,6,7,8,9,10,11,12); one C(229,231,233,235,237,239,241,243,245,247,249,251,253,259,261,263,267,271,273); and one C(255,257,265,269,275) atom. The N(8,9)-Zn(1,2,3,4,5,6,7,8,9,10,11,12) bond length is 2.02 Å. The N(8,9)-C(229,231,233,235,237,239,241,243,245,247,249,251,253,259,261,263,267,271,273) bond length is 1.31 Å. There are thirteen inequivalent H sites. In the first H site, H(121,123,125,127,129,131,133,135,137,139,141,143,145,151,153,155,159,163,165) is bonded in a single-bond geometry to one C(229,231,233,235,237,239,241,243,245,247,249,251,253,259,261,263,267,271,273) atom. In the second H site, H(122,124,126,128,130,132,134,136,138,140,142,144,146,152,154,156,160,164,166) is bonded in a single-bond geometry to one C(230,232,234,236,238,240,242,244,246,248,250,252,264,268) atom. In the third H site, H(1,3,5,7,41,43,45,47,49,51,53,55,89,91,93,95) is bonded in a single-bond geometry to one C(1,3,5,7,41,43,45,47,49,51,53,55,89,91,93,95) atom. In the fourth H site, H(2,4,6,8,34,36,38,40,42,44,46,48,50,52,54,56,82,84,86,88,90,92,94,96) is bonded in a single-bond geometry to one C(2,4,6,8,42,44,46,48,50,52,54,56,90,92,94,96) atom. In the fifth H site, H(9,11,13,15,57,59,61,63) is bonded in a single-bond geometry to one C(9,11,13,15,57,59,61,63) atom. In the sixth H site, H(10,12,14,16,18,20,22,24,26,28,30,32,58,60,62,64,66,68,70,72,74,76,78,80) is bonded in a single-bond geometry to one C(10,12,14,16,58,60,62,64) atom. In the seventh H site, H(17,19,21,23,25,27,29,31,65,67,69,71,73,75,77,79) is bonded in a single-bond geometry to one C(17,19,21,23,25,27,29,31,65,67,69,71,73,75,77,79) atom. In the eighth H site, H(147,149,157,161,167) is bonded in a single-bond geometry to one C(255,257,265,269,275) atom. In the ninth H site, H(148,150,158,162,168) is bonded in a single-bond geometry to one C(256,258,266,270,276) atom. In the tenth H site, H(33,35,37,39,81,83,85,87) is bonded in a single-bond geometry to one C(33,35,37,39,81,83,85,87) atom. In the eleventh H site, H(97,98,99,100,109,110,111,112) is bonded in a single-bond geometry to one C(205,206,207,208,217,218,219,220) atom. In the twelfth H site, H(101,102,103,104,113,114,115,116) is bonded in a single-bond geometry to one C(209,211,212,213,221,222,223,226) atom. In the thirteenth H site, H(105,106,107,108,117,118,119,120) is bonded in a single-bond geometry to one C(209,211,212,213,221,222,223,226) atom. The H(105,106,107,108,117,118,119,120)-C(209,211,212,213,221,222,223,226) bond length is 1.14 Å. O(1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48) is bonded in a bent 120 degrees geometry to one Zn(1,2,3,4,5,6,7,8,9,10,11,12) and one C(109,113,117,121,157,161,165,169) atom. Linkers: 6 c1cc(-c2ccncc2)ccn1 ,8 [O]C(=O)c1ccc(-c2cc(-c3ccc(C([O])=O)cc3)cc(-c3ccc(C([O])=O)cc3)c2)cc1. Metal clusters: 6 [C]1O[Zn]234O[C]O[Zn]2(O1)(O[C]O3)O[C]O4. RCSR code: pto. The MOF has largest included sphere 20.52 A, density 0.41 g/cm3, surface area 4784.37 m2/g, accessible volume 2.00 cm3/g

VAHPUR_clean

DyH8(C2O)8CuH12(C7N2)2(C3H2)6 is Indium-derived structured and crystallizes in the tetragonal I-4 space group. The structure is zero-dimensional and consists of twenty-four 2,3-dimethyl-1,3-butadiene molecules; eight CuH12(C7N2)2 clusters; and eight DyH8(C2O)8 clusters. In each CuH12(C7N2)2 cluster, Cu(1) is bonded in a tetrahedral geometry to one N(1), one N(2), one N(3), and one N(4) atom. The Cu(1)-N(1) bond length is 2.04 Å. The Cu(1)-N(2) bond length is 1.99 Å. The Cu(1)-N(3) bond length is 2.08 Å. The Cu(1)-N(4) bond length is 2.18 Å. There are fourteen inequivalent C sites. In the first C site, C(4) is bonded in a distorted single-bond geometry to one C(7) and one H(2) atom. The C(4)-C(7) bond length is 1.39 Å. The C(4)-H(2) bond length is 0.93 Å. In the second 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)-C(8) bond length is 1.41 Å. The C(9)-H(5) bond length is 0.93 Å. In the third C site, C(10) is bonded in a distorted trigonal planar geometry to one C(9), one N(1), and one H(6) atom. The C(10)-N(1) bond length is 1.35 Å. The C(10)-H(6) bond length is 0.93 Å. In the fourth C site, C(11) is bonded in a distorted single-bond geometry to one C(8) and one H(7,29) atom. The C(11)-C(8) bond length is 1.38 Å. The C(11)-H(7,29) bond length is 0.93 Å. In the fifth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(8) atom. The C(12)-N(1) bond length is 1.33 Å. The C(12)-H(8) bond length is 0.93 Å. In the sixth C site, C(8) is bonded in a trigonal planar geometry to one C(11), one C(7), and one C(9) atom. The C(8)-C(7) bond length is 1.47 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(8) atom. The C(7)-C(6) bond length is 1.39 Å. In the eighth C site, C(22) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(14) atom. The C(22)-N(2) bond length is 1.34 Å. The C(22)-H(14) bond length is 0.93 Å. In the ninth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(16) atom. The C(24)-N(2) bond length is 1.35 Å. The C(24)-H(16) bond length is 0.93 Å. In the tenth C site, C(34) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(22) atom. The C(34)-N(3) bond length is 1.34 Å. The C(34)-H(22) bond length is 0.93 Å. In the eleventh C site, C(36) is bonded in a distorted bent 120 degrees geometry to 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. In the twelfth C site, C(46) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(30) atom. The C(46)-N(4) bond length is 1.34 Å. The C(46)-H(30) bond length is 0.93 Å. In the thirteenth C site, C(48) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(32) atom. The C(48)-N(4) bond length is 1.33 Å. The C(48)-H(32) bond length is 0.93 Å. In the fourteenth C site, C(6) is bonded in a distorted single-bond geometry to one C(7) and one H(4) atom. The C(6)-H(4) 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(10), and one C(12) atom. In the second N site, N(3) is bonded in a trigonal planar geometry to one Cu(1), one C(34), and one C(36) atom. In the third N site, N(2) is bonded in a trigonal planar geometry to one Cu(1), one C(22), and one C(24) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Cu(1), one C(46), and one C(48) atom. There are twelve inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the third H site, H(6) is bonded in a single-bond geometry to one C(10) atom. In the fourth H site, H(8) is bonded in a single-bond geometry to one C(12) atom. In the fifth H site, H(7,29) is bonded in a single-bond geometry to one C(11) atom. In the sixth H site, H(14) is bonded in a single-bond geometry to one C(22) atom. In the seventh H site, H(16) is bonded in a single-bond geometry to one C(24) atom. In the eighth H site, H(22) is bonded in a single-bond geometry to one C(34) atom. In the ninth H site, H(24) is bonded in a single-bond geometry to one C(36) atom. In the tenth H site, H(30) is bonded in a single-bond geometry to one C(46) atom. In the eleventh H site, H(32) is bonded in a single-bond geometry to one C(48) atom. In the twelfth H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In each DyH8(C2O)8 cluster, Dy(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. The Dy(1)-O(1) bond length is 2.35 Å. The Dy(1)-O(2) bond length is 2.40 Å. The Dy(1)-O(3) bond length is 2.43 Å. The Dy(1)-O(4) bond length is 2.37 Å. The Dy(1)-O(5) bond length is 2.41 Å. The Dy(1)-O(6) bond length is 2.34 Å. The Dy(1)-O(7) bond length is 2.42 Å. The Dy(1)-O(8) bond length is 2.37 Å. There are sixteen inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.51 Å. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.25 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(5) atom. The C(2)-C(3) bond length is 1.37 Å. The C(2)-C(5) bond length is 1.41 Å. In the third C site, C(5) is bonded in a distorted single-bond geometry to one C(2) and one H(3) atom. The C(5)-H(3) bond length is 0.93 Å. In the fourth 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 fifth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(3), and one O(4) atom. The C(13)-C(14) bond length is 1.50 Å. The C(13)-O(3) bond length is 1.27 Å. The C(13)-O(4) bond length is 1.24 Å. In the sixth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(17) atom. The C(14)-C(15) bond length is 1.38 Å. The C(14)-C(17) bond length is 1.37 Å. In the seventh C site, C(15) is bonded in a distorted single-bond geometry to one C(14) and one H(9) atom. The C(15)-H(9) bond length is 0.93 Å. In the eighth C site, C(17) is bonded in a distorted single-bond geometry to one C(14) and one H(11) atom. The C(17)-H(11) bond length is 0.93 Å. In the ninth C site, C(25) is bonded in a bent 120 degrees geometry to one C(26), one O(5), and one O(6) atom. The C(25)-C(26) bond length is 1.48 Å. The C(25)-O(5) bond length is 1.27 Å. The C(25)-O(6) bond length is 1.27 Å. In the tenth C site, C(26) is bonded in a trigonal planar geometry to one C(25), one C(27), and one C(29) atom. The C(26)-C(27) bond length is 1.38 Å. The C(26)-C(29) bond length is 1.39 Å. In the eleventh C site, C(27) is bonded in a single-bond geometry to one C(26) and one H(17) atom. The C(27)-H(17) bond length is 0.93 Å. In the twelfth C site, C(29) is bonded in a single-bond geometry to one C(26) and one H(19) atom. The C(29)-H(19) bond length is 0.93 Å. In the thirteenth C site, C(37) is bonded in a bent 120 degrees geometry to one C(38), one O(7), and one O(8) atom. The C(37)-C(38) bond length is 1.51 Å. The C(37)-O(7) bond length is 1.23 Å. The C(37)-O(8) bond length is 1.27 Å. In the fourteenth C site, C(38) is bonded in a trigonal planar geometry to one C(37), one C(39), and one C(41) atom. The C(38)-C(39) bond length is 1.33 Å. The C(38)-C(41) bond length is 1.38 Å. In the fifteenth C site, C(39) is bonded in a distorted single-bond geometry to one C(38) and one H(25) atom. The C(39)-H(25) bond length is 0.93 Å. In the sixteenth C site, C(41) is bonded in a single-bond geometry to one C(38) and one H(27) atom. The C(41)-H(27) bond length is 0.93 Å. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(3) 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(15) atom. In the fourth H site, H(11) is bonded in a single-bond geometry to one C(17) atom. In the fifth H site, H(17) is bonded in a single-bond geometry to one C(27) atom. In the sixth H site, H(19) is bonded in a single-bond geometry to one C(29) atom. In the seventh H site, H(25) is bonded in a single-bond geometry to one C(39) atom. In the eighth H site, H(27) is bonded in a single-bond geometry to one C(41) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in an L-shaped geometry to one Dy(1) and one C(1) atom. In the second O site, O(2) is bonded in an L-shaped geometry to one Dy(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted L-shaped geometry to one Dy(1) and one C(13) atom. In the fourth O site, O(4) is bonded in a distorted L-shaped geometry to one Dy(1) and one C(13) atom. In the fifth O site, O(5) is bonded in a distorted L-shaped geometry to one Dy(1) and one C(25) atom. In the sixth O site, O(6) is bonded in an L-shaped geometry to one Dy(1) and one C(25) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Dy(1) and one C(37) atom. In the eighth O site, O(8) is bonded in a distorted L-shaped geometry to one Dy(1) and one C(37) atom. Linkers: 4 [O]C(=O)c1ccc(C2=C[CH]N([Cu](N3[CH]C=C(c4ccc(C([O])=O)cc4)C=C3)(N3[CH]C=C(c4ccc(C([O])=O)cc4)C=C3)N3[CH]C=C(c4ccc(C([O])=O)cc4)C=C3)C=C2)cc1 ,1 [CH][N][Cu](N1[CH]C=C(c2ccc(C([O])=O)cc2)C=C1)(N1[CH]C=C(c2ccc(C([O])=O)cc2)C=C1)N1[CH]C=C(c2ccc(C([O])=O)cc2)C=C1 ,1 [O]C(=O)c1ccc(C2=C[CH]N([Cu](N3[CH]C=C(c4ccc([C]=O)cc4)C=C3)(N3[CH]C=C(c4ccc(C([O])=O)cc4)C=C3)N3[CH]C=C(c4ccc(C([O])=O)cc4)C=C3)C=C2)cc1. Metal clusters: 4 O=[C]O[Dy]12(O[C]=O)(O[C]O1)O[C]O2. RCSR code: mdf. The MOF has largest included sphere 5.82 A, density 1.30 g/cm3, surface area 4454.92 m2/g, accessible volume 0.35 cm3/g

HEGNAJ_clean

CrCoGa2C8P4H26(N3O8)2 crystallizes in the trigonal R3 space group. Cr(1) is bonded to one N(1), one N(2), one N(3), one O(1), one O(15), and one O(16) atom to form CrN3O3 octahedra that share a cornercorner with one P(1)O4 tetrahedra and corners with two equivalent P(4)O4 tetrahedra. The Cr(1)-N(1) bond length is 2.07 Å. The Cr(1)-N(2) bond length is 2.07 Å. The Cr(1)-N(3) bond length is 2.07 Å. The Cr(1)-O(1) bond length is 1.95 Å. The Cr(1)-O(15) bond length is 2.00 Å. The Cr(1)-O(16) bond length is 1.90 Å. Co(1) is bonded to one O(11), one O(2), one O(5), and one O(6) atom to form CoO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Co(1)-O(11) bond length is 1.84 Å. The Co(1)-O(2) bond length is 1.84 Å. The Co(1)-O(5) bond length is 1.84 Å. The Co(1)-O(6) bond length is 1.85 Å. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one O(10), one O(13), one O(14), and one O(3) atom to form GaO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The Ga(1)-O(10) bond length is 1.84 Å. The Ga(1)-O(13) bond length is 1.84 Å. The Ga(1)-O(14) bond length is 1.85 Å. The Ga(1)-O(3) bond length is 1.84 Å. In the second Ga site, Ga(2) is bonded to one N(4), one N(5), one N(6), one O(7), one O(8), and one O(9) atom to form GaN3O3 octahedra that share a cornercorner with one P(3)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. The Ga(2)-N(4) bond length is 2.07 Å. The Ga(2)-N(5) bond length is 2.07 Å. The Ga(2)-N(6) bond length is 2.07 Å. The Ga(2)-O(7) bond length is 2.00 Å. The Ga(2)-O(8) bond length is 1.90 Å. The Ga(2)-O(9) bond length is 1.95 Å. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a 4-coordinate geometry to one C(2); one N(1); one H(6,19); and one H(7,20) atom. The C(1)-C(2) bond length is 1.49 Å. The C(1)-N(1) bond length is 1.49 Å. The C(1)-H(6,19) bond length is 1.03 Å. The C(1)-H(7,20) bond length is 0.95 Å. In the second C site, C(2) is bonded in a 3-coordinate geometry to one C(1); one N(2); one H(8,21); and one H(9,22) atom. The C(2)-N(2) bond length is 1.46 Å. The C(2)-H(8,21) bond length is 0.96 Å. The C(2)-H(9,22) bond length is 1.01 Å. In the third C site, C(3) is bonded in a 3-coordinate geometry to one N(2); one H(10,23); and one H(11,24) atom. The C(3)-N(2) bond length is 1.47 Å. The C(3)-H(10,23) bond length is 1.04 Å. The C(3)-H(11,24) bond length is 0.97 Å. In the fourth C site, C(4) is bonded in a 3-coordinate geometry to one N(3); one H(12,25); and one H(13,26) atom. The C(4)-N(3) bond length is 1.49 Å. The C(4)-H(12,25) bond length is 0.99 Å. The C(4)-H(13,26) bond length is 1.00 Å. In the fifth C site, C(5) is bonded in a 4-coordinate geometry to one C(6); one N(4); one H(6,19); and one H(7,20) atom. The C(5)-C(6) bond length is 1.49 Å. The C(5)-N(4) bond length is 1.49 Å. The C(5)-H(6,19) bond length is 1.03 Å. The C(5)-H(7,20) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a 3-coordinate geometry to one C(5); one N(5); one H(8,21); and one H(9,22) atom. The C(6)-N(5) bond length is 1.46 Å. The C(6)-H(8,21) bond length is 0.96 Å. The C(6)-H(9,22) bond length is 1.01 Å. In the seventh C site, C(7) is bonded in a 3-coordinate geometry to one N(5); one H(10,23); and one H(11,24) atom. The C(7)-N(5) bond length is 1.47 Å. The C(7)-H(10,23) bond length is 1.04 Å. The C(7)-H(11,24) bond length is 0.97 Å. In the eighth C site, C(8) is bonded in a 3-coordinate geometry to one N(6); one H(12,25); and one H(13,26) atom. The C(8)-N(6) bond length is 1.49 Å. The C(8)-H(12,25) bond length is 0.99 Å. The C(8)-H(13,26) bond length is 1.00 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one Cr(1)N3O3 octahedra, a cornercorner with one Co(1)O4 tetrahedra, and a cornercorner with one Ga(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. The P(1)-O(1) bond length is 1.53 Å. The P(1)-O(2) bond length is 1.56 Å. The P(1)-O(3) bond length is 1.57 Å. The P(1)-O(4) bond length is 1.49 Å. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Ga(2)N3O3 octahedra and corners with two equivalent Co(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-41°. The P(2)-O(5) bond length is 1.55 Å. The P(2)-O(6) bond length is 1.56 Å. The P(2)-O(7) bond length is 1.51 Å. The P(2)-O(8) bond length is 1.52 Å. In the third P site, P(3) is bonded to one O(10), one O(11), one O(12), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Ga(2)N3O3 octahedra, a cornercorner with one Co(1)O4 tetrahedra, and a cornercorner with one Ga(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. The P(3)-O(10) bond length is 1.56 Å. The P(3)-O(11) bond length is 1.57 Å. The P(3)-O(12) bond length is 1.49 Å. The P(3)-O(9) bond length is 1.53 Å. In the fourth P site, P(4) is bonded to one O(13), one O(14), one O(15), and one O(16) atom to form PO4 tetrahedra that share corners with two equivalent Cr(1)N3O3 octahedra and corners with two equivalent Ga(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-41°. The P(4)-O(13) bond length is 1.55 Å. The P(4)-O(14) bond length is 1.56 Å. The P(4)-O(15) bond length is 1.51 Å. The P(4)-O(16) bond length is 1.52 Å. There are six inequivalent N sites. In the first N site, N(4) is bonded in a distorted water-like geometry to one Ga(2); one C(5); and two equivalent H(14,15) atoms. Both N(4)-H(14,15) bond lengths are 0.90 Å. In the second N site, N(5) is bonded in a distorted single-bond geometry to one Ga(2), one C(6), one C(7), and one H(16) atom. The N(5)-H(16) bond length is 0.89 Å. In the third N site, N(6) is bonded in a distorted water-like geometry to one Ga(2), one C(8), one H(17), and one H(18) atom. The N(6)-H(17) bond length is 0.84 Å. The N(6)-H(18) bond length is 0.91 Å. In the fourth N site, N(1) is bonded in a distorted water-like geometry to one Cr(1); one C(1); and two equivalent H(1,2) atoms. Both N(1)-H(1,2) bond lengths are 0.90 Å. In the fifth N site, N(2) is bonded in a distorted single-bond geometry to one Cr(1), one C(2), one C(3), and one H(3) atom. The N(2)-H(3) bond length is 0.89 Å. In the sixth N site, N(3) is bonded in a distorted water-like geometry to one Cr(1), one C(4), one H(4), and one H(5) atom. The N(3)-H(4) bond length is 0.84 Å. The N(3)-H(5) bond length is 0.91 Å. There are sixteen 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(3) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one N(3) atom. In the fifth H site, H(6,19) is bonded in a single-bond geometry to one C(1) atom. In the sixth H site, H(7,20) is bonded in a single-bond geometry to one C(1) atom. In the seventh H site, H(8,21) is bonded in a single-bond geometry to one C(2) atom. In the eighth H site, H(9,22) is bonded in a single-bond geometry to one C(2) atom. In the ninth H site, H(10,23) is bonded in a single-bond geometry to one C(3) atom. In the tenth H site, H(11,24) is bonded in a single-bond geometry to one C(3) atom. In the eleventh H site, H(12,25) is bonded in a single-bond geometry to one C(4) atom. In the twelfth H site, H(13,26) is bonded in a single-bond geometry to one C(4) atom. In the thirteenth H site, H(14,15) is bonded in a single-bond geometry to one N(4) atom. In the fourteenth H site, H(16) is bonded in a single-bond geometry to one N(5) atom. In the fifteenth H site, H(17) is bonded in a single-bond geometry to one N(6) atom. In the sixteenth H site, H(18) is bonded in a single-bond geometry to one N(6) atom. There are sixteen inequivalent O sites. In the first O site, O(11) is bonded in a bent 120 degrees geometry to one Co(1) and one P(3) atom. In the second O site, O(12) is bonded in a single-bond geometry to one P(3) atom. In the third O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Cr(1) and one P(1) atom. In the fourth O site, O(2) is bonded in a bent 120 degrees geometry to one Co(1) and one P(1) atom. In the fifth O site, O(3) is bonded in a bent 120 degrees geometry to one Ga(1) and one P(1) atom. In the sixth O site, O(4) is bonded in a single-bond geometry to one P(1) atom. In the seventh O site, O(5) is bonded in a bent 120 degrees geometry to one Co(1) and one P(2) atom. In the eighth O site, O(6) is bonded in a bent 120 degrees geometry to one Co(1) and one P(2) atom. In the ninth O site, O(7) is bonded in a bent 150 degrees geometry to one Ga(2) and one P(2) atom. In the tenth O site, O(8) is bonded in a bent 150 degrees geometry to one Ga(2) and one P(2) atom. In the eleventh O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Ga(2) and one P(3) atom. In the twelfth O site, O(13) is bonded in a bent 120 degrees geometry to one Ga(1) and one P(4) atom. In the thirteenth O site, O(14) is bonded in a bent 120 degrees geometry to one Ga(1) and one P(4) atom. In the fourteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(4) atom. In the fifteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(4) atom. In the sixteenth O site, O(10) is bonded in a bent 120 degrees geometry to one Ga(1) and one P(3) atom. Linkers: 36 [O]P([O])([O])=O ,3 NCCNCCN. Metal clusters: 9 [Cr] ,18 [Ga] ,9 [Co]. The MOF has largest included sphere 6.02 A, density 1.90 g/cm3, surface area 2920.66 m2/g, accessible volume 0.22 cm3/g

ZELROZ_manual

Zn4C42H24O19 crystallizes in the triclinic P1 space group. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1); one O(10,11); one O(15,17); and one O(2,7) atom to form corner-sharing ZnO4 tetrahedra. The Zn(1)-O(1) bond length is 1.94 Å. The Zn(1)-O(10,11) bond length is 1.94 Å. The Zn(1)-O(15,17) bond length is 1.94 Å. The Zn(1)-O(2,7) bond length is 1.94 Å. In the second Zn site, Zn(2) is bonded to one O(1); one O(15,17); one O(4,6); and one O(8,13,14,18) atom to form corner-sharing ZnO4 tetrahedra. The Zn(2)-O(1) bond length is 1.94 Å. The Zn(2)-O(15,17) bond length is 1.94 Å. The Zn(2)-O(4,6) bond length is 1.94 Å. The Zn(2)-O(8,13,14,18) bond length is 1.94 Å. In the third Zn site, Zn(3) is bonded to one O(1); one O(10,11); one O(4,6); and one O(8,13,14,18) atom to form corner-sharing ZnO4 tetrahedra. The Zn(3)-O(1) bond length is 1.94 Å. The Zn(3)-O(10,11) bond length is 1.94 Å. The Zn(3)-O(4,6) bond length is 1.94 Å. The Zn(3)-O(8,13,14,18) bond length is 1.94 Å. In the fourth Zn site, Zn(4) is bonded to one O(1); one O(2,7); and two equivalent O(8,13,14,18) atoms to form corner-sharing ZnO4 tetrahedra. The Zn(4)-O(1) bond length is 1.94 Å. The Zn(4)-O(2,7) bond length is 1.94 Å. Both Zn(4)-O(8,13,14,18) bond lengths are 1.94 Å. There are forty-two 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 H(1) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-C(26) bond length is 1.28 Å. The C(1)-H(1) bond length is 1.14 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(27), and one O(3) atom. The C(2)-C(27) bond length is 1.36 Å. The C(2)-O(3) bond length is 1.37 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(29), one C(4), and one H(3) atom. The C(3)-C(29) bond length is 1.28 Å. The C(3)-C(4) bond length is 1.39 Å. The C(3)-H(3) bond length is 1.14 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(30), and one O(5) atom. The C(4)-C(30) bond length is 1.36 Å. The C(4)-O(5) bond length is 1.37 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(29), one C(6), and one H(5) atom. The C(5)-C(29) bond length is 1.28 Å. The C(5)-C(6) bond length is 1.39 Å. The C(5)-H(5) bond length is 1.14 Å. In the sixth C site, C(6) is bonded in a 3-coordinate geometry to one C(30), one C(5), and one H(19) atom. The C(6)-C(30) bond length is 1.36 Å. The C(6)-H(19) bond length is 1.14 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(26), one C(8), and one H(6) atom. The C(7)-C(26) bond length is 1.28 Å. The C(7)-C(8) bond length is 1.39 Å. The C(7)-H(6) bond length is 1.14 Å. In the eighth C site, C(8) is bonded in a 3-coordinate geometry to one C(27), one C(7), and one H(20) atom. The C(8)-C(27) bond length is 1.36 Å. The C(8)-H(20) bond length is 1.14 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(10), one C(32), and one H(7) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-C(32) bond length is 1.28 Å. The C(9)-H(7) bond length is 1.14 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(33), one C(9), and one O(9) atom. The C(10)-C(33) bond length is 1.36 Å. The C(10)-O(9) bond length is 1.37 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal planar geometry to one C(12), one C(35), and one H(9) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-C(35) bond length is 1.28 Å. The C(11)-H(9) bond length is 1.14 Å. In the twelfth C site, C(12) is bonded in a 3-coordinate geometry to one C(11), one C(36), and one H(21) atom. The C(12)-C(36) bond length is 1.36 Å. The C(12)-H(21) bond length is 1.14 Å. In the thirteenth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(14), one C(35), and one H(10) atom. The C(13)-C(14) bond length is 1.39 Å. The C(13)-C(35) bond length is 1.28 Å. The C(13)-H(10) bond length is 1.14 Å. In the fourteenth C site, C(14) is bonded in a 1-coordinate geometry to one C(13), one C(36), and one O(12) atom. The C(14)-C(36) bond length is 1.36 Å. The C(14)-O(12) bond length is 1.37 Å. In the fifteenth C site, C(15) is bonded in a distorted trigonal planar geometry to one C(16); one C(32); and one H(12,13,17) atom. The C(15)-C(16) bond length is 1.39 Å. The C(15)-C(32) bond length is 1.28 Å. The C(15)-H(12,13,17) bond length is 1.14 Å. In the sixteenth C site, C(16) is bonded in a 3-coordinate geometry to one C(15), one C(33), and one H(22) atom. The C(16)-C(33) bond length is 1.36 Å. The C(16)-H(22) bond length is 1.14 Å. In the seventeenth C site, C(17) is bonded in a distorted trigonal planar geometry to one C(18); one C(38); and one H(12,13,17) atom. The C(17)-C(18) bond length is 1.39 Å. The C(17)-C(38) bond length is 1.28 Å. The C(17)-H(12,13,17) bond length is 1.14 Å. In the eighteenth C site, C(18) is bonded in a 3-coordinate geometry to one C(17), one C(39), and one H(23) atom. The C(18)-C(39) bond length is 1.36 Å. The C(18)-H(23) bond length is 1.14 Å. In the nineteenth C site, C(19) is bonded in a distorted trigonal planar geometry to one C(20), one C(41), and one H(14) atom. The C(19)-C(20) bond length is 1.39 Å. The C(19)-C(41) bond length is 1.28 Å. The C(19)-H(14) bond length is 1.14 Å. In the twentieth C site, C(20) is bonded in a distorted single-bond geometry to one C(19), one C(42), and one O(16) atom. The C(20)-C(42) bond length is 1.36 Å. The C(20)-O(16) bond length is 1.37 Å. In the twenty-first C site, C(21) is bonded in a distorted trigonal planar geometry to one C(22), one C(41), and one H(16) atom. The C(21)-C(22) bond length is 1.39 Å. The C(21)-C(41) bond length is 1.28 Å. The C(21)-H(16) bond length is 1.14 Å. In the twenty-second C site, C(22) is bonded in a 3-coordinate geometry to one C(21), one C(42), and one H(24) atom. The C(22)-C(42) bond length is 1.36 Å. The C(22)-H(24) bond length is 1.14 Å. In the twenty-third C site, C(23) is bonded in a distorted trigonal planar geometry to one C(24); one C(38); and one H(12,13,17) atom. The C(23)-C(24) bond length is 1.39 Å. The C(23)-C(38) bond length is 1.28 Å. The C(23)-H(12,13,17) bond length is 1.14 Å. In the twenty-fourth C site, C(24) is bonded in a 3-coordinate geometry to one C(23), one C(39), and one O(19) atom. The C(24)-C(39) bond length is 1.36 Å. The C(24)-O(19) bond length is 1.37 Å. In the twenty-fifth C site, C(25) is bonded in a bent 120 degrees geometry to one C(26) and two equivalent O(2,7) atoms. The C(25)-C(26) bond length is 1.34 Å. Both C(25)-O(2,7) bond lengths are 1.28 Å. In the twenty-sixth C site, C(26) is bonded in a trigonal planar geometry to one C(1), one C(25), and one C(7) atom. In the twenty-seventh C site, C(27) is bonded in a trigonal planar geometry to one C(2), one C(30), and one C(8) atom. The C(27)-C(30) bond length is 1.41 Å. In the twenty-eighth C site, C(28) is bonded in a bent 120 degrees geometry to one C(29) and two equivalent O(4,6) atoms. The C(28)-C(29) bond length is 1.34 Å. Both C(28)-O(4,6) bond lengths are 1.28 Å. In the twenty-ninth C site, C(29) is bonded in a trigonal planar geometry to one C(28), one C(3), and one C(5) atom. In the thirtieth C site, C(30) is bonded in a trigonal planar geometry to one C(27), one C(4), and one C(6) atom. In the thirty-first C site, C(31) is bonded in a bent 120 degrees geometry to one C(32) and two equivalent O(8,13,14,18) atoms. The C(31)-C(32) bond length is 1.34 Å. Both C(31)-O(8,13,14,18) bond lengths are 1.28 Å. In the thirty-second C site, C(32) is bonded in a trigonal planar geometry to one C(15), one C(31), and one C(9) atom. In the thirty-third C site, C(33) is bonded in a trigonal planar geometry to one C(10), one C(16), and one C(36) atom. The C(33)-C(36) bond length is 1.41 Å. In the thirty-fourth C site, C(34) is bonded in a bent 120 degrees geometry to one C(35) and two equivalent O(10,11) atoms. The C(34)-C(35) bond length is 1.34 Å. Both C(34)-O(10,11) bond lengths are 1.28 Å. In the thirty-fifth C site, C(35) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(34) atom. In the thirty-sixth C site, C(36) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(33) atom. In the thirty-seventh C site, C(37) is bonded in a bent 120 degrees geometry to one C(38) and two equivalent O(8,13,14,18) atoms. The C(37)-C(38) bond length is 1.34 Å. Both C(37)-O(8,13,14,18) bond lengths are 1.28 Å. In the thirty-eighth C site, C(38) is bonded in a trigonal planar geometry to one C(17), one C(23), and one C(37) atom. In the thirty-ninth C site, C(39) is bonded in a trigonal planar geometry to one C(18), one C(24), and one C(42) atom. The C(39)-C(42) bond length is 1.41 Å. In the fortieth C site, C(40) is bonded in a bent 120 degrees geometry to one C(41) and two equivalent O(15,17) atoms. The C(40)-C(41) bond length is 1.34 Å. Both C(40)-O(15,17) bond lengths are 1.28 Å. In the forty-first C site, C(41) is bonded in a trigonal planar geometry to one C(19), one C(21), and one C(40) atom. In the forty-second C site, C(42) is bonded in a trigonal planar geometry to one C(20), one C(22), and one C(39) atom. There are twenty-two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(3) atom. The H(2)-O(3) bond length is 1.11 Å. 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 O(5) atom. The H(4)-O(5) bond length is 1.11 Å. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(5) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(7) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(9) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one O(9) atom. The H(8)-O(9) bond length is 1.11 Å. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(11) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(13) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one O(12) atom. The H(11)-O(12) bond length is 1.11 Å. In the twelfth H site, H(12,13,17) is bonded in a single-bond geometry to one C(15) atom. In the thirteenth H site, H(14) is bonded in a single-bond geometry to one C(19) atom. In the fourteenth H site, H(15) is bonded in a single-bond geometry to one O(16) atom. The H(15)-O(16) bond length is 1.11 Å. In the fifteenth H site, H(16) is bonded in a single-bond geometry to one C(21) atom. In the sixteenth H site, H(18) is bonded in a single-bond geometry to one O(19) atom. The H(18)-O(19) bond length is 1.11 Å. In the seventeenth H site, H(19) is bonded in a single-bond geometry to one C(6) atom. In the eighteenth H site, H(20) is bonded in a single-bond geometry to one C(8) atom. In the nineteenth H site, H(21) is bonded in a single-bond geometry to one C(12) atom. In the twentieth H site, H(22) is bonded in a single-bond geometry to one C(16) atom. In the twenty-first H site, H(23) is bonded in a single-bond geometry to one C(18) atom. In the twenty-second H site, H(24) is bonded in a single-bond geometry to one C(22) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a tetrahedral geometry to one Zn(1), one Zn(2), one Zn(3), and one Zn(4) atom. In the second O site, O(2,7) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one C(25) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one C(2) and one H(2) atom. In the fourth O site, O(4,6) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one C(28) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one C(4) and one H(4) atom. In the sixth O site, O(8,13,14,18) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one C(31) atom. In the seventh O site, O(9) is bonded in a distorted single-bond geometry to one C(10) and one H(8) atom. In the eighth O site, O(10,11) is bonded in a distorted bent 120 degrees geometry to one Zn(3) and one C(34) atom. In the ninth O site, O(12) is bonded in a single-bond geometry to one C(14) and one H(11) atom. In the tenth O site, O(15,17) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one C(40) atom. In the eleventh O site, O(16) is bonded in a single-bond geometry to one C(20) and one H(15) atom. In the twelfth O site, O(19) is bonded in a distorted single-bond geometry to one C(24) and one H(18) atom. Linkers: 3 [O]C(=O)c1ccc(-c2ccc(C([O])=O)cc2O)c(O)c1. Metal clusters: 1 [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 16.91 A, density 0.36 g/cm3, surface area 4155.80 m2/g, accessible volume 2.32 cm3/g

GACVIS_clean

Ni3C18H6O13 crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(4) and four equivalent O(1) atoms to form distorted corner-sharing NiO5 square pyramids. The Ni(1)-O(4) bond length is 1.94 Å. All Ni(1)-O(1) bond lengths are 2.07 Å. In the second Ni site, Ni(2) is bonded to one O(4), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing NiO5 square pyramids. The Ni(2)-O(4) bond length is 1.96 Å. Both Ni(2)-O(2) bond lengths are 2.02 Å. Both Ni(2)-O(3) bond lengths are 2.01 Å. There are six inequivalent C sites. In the first C site, C(6) is bonded in a bent 120 degrees geometry to one C(5) and two equivalent O(3) atoms. The C(6)-C(5) bond length is 1.50 Å. Both C(6)-O(3) bond lengths are 1.24 Å. In the second C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(4) atom. The C(1)-C(2) bond length is 1.37 Å. The C(1)-C(3) bond length is 1.51 Å. The C(1)-C(4) bond length is 1.37 Å. In the third C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(5), and one H(1) atom. The C(2)-C(5) bond length is 1.37 Å. The C(2)-H(1) bond length is 0.95 Å. In the fourth C site, C(3) is bonded in a distorted trigonal planar geometry to one C(1), one O(1), and one O(2) atom. The C(3)-O(1) bond length is 1.23 Å. The C(3)-O(2) bond length is 1.24 Å. In the fifth C site, C(4) is bonded in a single-bond geometry to two equivalent C(1) and one H(2) atom. The C(4)-H(2) bond length is 0.95 Å. In the sixth C site, C(5) is bonded in a trigonal planar geometry to one C(6) and two equivalent C(2) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. There are four inequivalent O sites. In the first O site, O(4) is bonded in a trigonal planar geometry to one Ni(1) and two equivalent Ni(2) atoms. In the second O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one C(3) atom. In the third O site, O(2) is bonded in a bent 120 degrees geometry to one Ni(2) and one C(3) atom. In the fourth O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ni(2) and one C(6) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 2 [C]1O[Ni]23O[C]O[Ni]45(O1)O[C]O[Ni](O[C]O2)(O[C]O3)(O[C]O4)O5. RCSR code: sit. The MOF has largest included sphere 7.01 A, density 1.11 g/cm3, surface area 3307.82 m2/g, accessible volume 0.52 cm3/g

GITTOT01_manual

Co3H29(C2N)12 crystallizes in the triclinic P1 space group. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded in a tetrahedral geometry to one N(1), one N(15), one N(16), and one N(2) atom. The Co(1)-N(1) bond length is 1.99 Å. The Co(1)-N(15) bond length is 1.99 Å. The Co(1)-N(16) bond length is 1.99 Å. The Co(1)-N(2) bond length is 1.99 Å. In the second Co site, Co(2) is bonded in a tetrahedral geometry to one N(13), one N(14), one N(3), and one N(4) atom. The Co(2)-N(13) bond length is 1.99 Å. The Co(2)-N(14) bond length is 1.99 Å. The Co(2)-N(3) bond length is 1.99 Å. The Co(2)-N(4) bond length is 1.99 Å. In the third Co site, Co(3) is bonded in a tetrahedral geometry to one N(23); one N(5); one N(6); and one N(7,24) atom. The Co(3)-N(23) bond length is 1.99 Å. The Co(3)-N(5) bond length is 1.99 Å. The Co(3)-N(6) bond length is 1.99 Å. The Co(3)-N(7,24) bond length is 1.99 Å. In the fourth Co site, Co(4) is bonded in a tetrahedral geometry to one N(21); one N(22); one N(7,24); and one N(8) atom. The Co(4)-N(21) bond length is 1.99 Å. The Co(4)-N(22) bond length is 1.99 Å. The Co(4)-N(7,24) bond length is 1.99 Å. The Co(4)-N(8) bond length is 1.99 Å. In the fifth Co site, Co(5) is bonded in a tetrahedral geometry to one N(10), one N(19), one N(20), and one N(9) atom. The Co(5)-N(10) bond length is 1.99 Å. The Co(5)-N(19) bond length is 1.99 Å. The Co(5)-N(20) bond length is 1.99 Å. The Co(5)-N(9) bond length is 1.99 Å. In the sixth Co site, Co(6) is bonded in a tetrahedral geometry to one N(11), one N(12), one N(17), and one N(18) atom. The Co(6)-N(11) bond length is 1.99 Å. The Co(6)-N(12) bond length is 1.99 Å. The Co(6)-N(17) bond length is 1.99 Å. The Co(6)-N(18) bond length is 1.99 Å. There are thirty-four inequivalent C sites. In the first C site, C(1,6,7,21,23,24) is bonded in a 2-coordinate geometry to one N(1) and one H(1) atom. The C(1,6,7,21,23,24)-N(1) bond length is 1.37 Å. The C(1,6,7,21,23,24)-H(1) bond length is 1.14 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 1.37 Å. In the third C site, C(3,4,11,13,17,18) is bonded in a 2-coordinate geometry to one N(3) and one H(2,4,20) atom. The C(3,4,11,13,17,18)-N(3) bond length is 1.37 Å. The C(3,4,11,13,17,18)-H(2,4,20) bond length is 1.14 Å. In the fourth C site, C(5,22) is bonded in a 2-coordinate geometry to one N(5) and one H(2,4,20) atom. The C(5,22)-N(5) bond length is 1.37 Å. The C(5,22)-H(2,4,20) bond length is 1.14 Å. In the fifth C site, C(8) is bonded in a 2-coordinate geometry to one N(8) and one H(7,21) atom. The C(8)-N(8) bond length is 1.37 Å. The C(8)-H(7,21) bond length is 1.14 Å. In the sixth C site, C(9) is bonded in a distorted single-bond geometry to one N(9) atom. The C(9)-N(9) bond length is 1.37 Å. In the seventh C site, C(10,20) is bonded in a 2-coordinate geometry to one N(10) and one H(8) atom. The C(10,20)-N(10) bond length is 1.37 Å. The C(10,20)-H(8) bond length is 1.14 Å. In the eighth C site, C(12) is bonded in a 2-coordinate geometry to one N(12) and one H(10) atom. The C(12)-N(12) bond length is 1.37 Å. The C(12)-H(10) bond length is 1.14 Å. In the ninth C site, C(14) is bonded in a 2-coordinate geometry to one N(14) and one H(6,9,11,12,22) atom. The C(14)-N(14) bond length is 1.37 Å. The C(14)-H(6,9,11,12,22) bond length is 1.14 Å. In the tenth C site, C(15) is bonded in a 2-coordinate geometry to one N(15) and one H(13) atom. The C(15)-N(15) bond length is 1.37 Å. The C(15)-H(13) bond length is 1.14 Å. In the eleventh C site, C(16) is bonded in a 2-coordinate geometry to one N(16) and one H(14) atom. The C(16)-N(16) bond length is 1.37 Å. The C(16)-H(14) bond length is 1.14 Å. In the twelfth C site, C(19) is bonded in a 2-coordinate geometry to one N(19) and one H(17) atom. The C(19)-N(19) bond length is 1.37 Å. The C(19)-H(17) bond length is 1.14 Å. In the thirteenth C site, C(25) is bonded in a distorted trigonal planar geometry to one C(26), one N(1), and one N(23) atom. The C(25)-C(26) bond length is 1.51 Å. The C(25)-N(1) bond length is 1.33 Å. The C(25)-N(23) bond length is 1.33 Å. In the fourteenth C site, C(26) is bonded in a distorted trigonal non-coplanar geometry to one C(25) and three equivalent H(23,24,25,29,30,31,32,33,34,38,39,40,41,42,43,53,54,55) atoms. All C(26)-H(23,24,25,29,30,31,32,33,34,38,39,40,41,42,43,53,54,55) bond lengths are 1.14 Å. In the fifteenth C site, C(27) is bonded in a distorted trigonal planar geometry to one C(28), one N(2), and one N(22) atom. The C(27)-C(28) bond length is 1.51 Å. The C(27)-N(2) bond length is 1.33 Å. The C(27)-N(22) bond length is 1.33 Å. In the sixteenth C site, C(28) is bonded in a distorted trigonal non-coplanar geometry to one C(27) and three equivalent H(26,27,28,35,36,37) atoms. All C(28)-H(26,27,28,35,36,37) bond lengths are 1.14 Å. In the seventeenth C site, C(29,31,37) is bonded in a distorted trigonal planar geometry to one C(30), one N(21), and one N(3) atom. The C(29,31,37)-C(30) bond length is 1.51 Å. The C(29,31,37)-N(21) bond length is 1.33 Å. The C(29,31,37)-N(3) bond length is 1.33 Å. In the eighteenth C site, C(30) is bonded in a distorted trigonal non-coplanar geometry to one C(29,31,37) and three equivalent H(23,24,25,29,30,31,32,33,34,38,39,40,41,42,43,53,54,55) atoms. All C(30)-H(23,24,25,29,30,31,32,33,34,38,39,40,41,42,43,53,54,55) bond lengths are 1.14 Å. In the nineteenth C site, C(32) is bonded in a distorted trigonal non-coplanar geometry to one C(29,31,37) and three equivalent H(23,24,25,29,30,31,32,33,34,38,39,40,41,42,43,53,54,55) atoms. The C(32)-C(29,31,37) bond length is 1.51 Å. All C(32)-H(23,24,25,29,30,31,32,33,34,38,39,40,41,42,43,53,54,55) bond lengths are 1.14 Å. In the twentieth C site, C(33) is bonded in a distorted trigonal planar geometry to one C(34), one N(19), and one N(5) atom. The C(33)-C(34) bond length is 1.51 Å. The C(33)-N(19) bond length is 1.33 Å. The C(33)-N(5) bond length is 1.33 Å. In the twenty-first C site, C(34) is bonded in a distorted trigonal non-coplanar geometry to one C(33) and three equivalent H(26,27,28,35,36,37) atoms. All C(34)-H(26,27,28,35,36,37) bond lengths are 1.14 Å. In the twenty-second C site, C(35) is bonded in a distorted trigonal planar geometry to one C(36), one N(18), and one N(6) atom. The C(35)-C(36) bond length is 1.51 Å. The C(35)-N(18) bond length is 1.33 Å. The C(35)-N(6) bond length is 1.33 Å. In the twenty-third C site, C(36) is bonded in a distorted trigonal non-coplanar geometry to one C(35) and three equivalent H(23,24,25,29,30,31,32,33,34,38,39,40,41,42,43,53,54,55) atoms. All C(36)-H(23,24,25,29,30,31,32,33,34,38,39,40,41,42,43,53,54,55) bond lengths are 1.14 Å. In the twenty-fourth C site, C(38) is bonded in a distorted trigonal non-coplanar geometry to one C(29,31,37) and three equivalent H(23,24,25,29,30,31,32,33,34,38,39,40,41,42,43,53,54,55) atoms. The C(38)-C(29,31,37) bond length is 1.51 Å. All C(38)-H(23,24,25,29,30,31,32,33,34,38,39,40,41,42,43,53,54,55) bond lengths are 1.14 Å. In the twenty-fifth C site, C(39) is bonded in a distorted trigonal planar geometry to one C(40), one N(20), and one N(8) atom. The C(39)-C(40) bond length is 1.51 Å. The C(39)-N(20) bond length is 1.33 Å. The C(39)-N(8) bond length is 1.33 Å. In the twenty-sixth C site, C(40) is bonded in a distorted trigonal non-coplanar geometry to one C(39) and three equivalent H(44,45,46,50,51,52) atoms. All C(40)-H(44,45,46,50,51,52) bond lengths are 1.14 Å. In the twenty-seventh C site, C(41) is bonded in a distorted trigonal planar geometry to one C(42), one N(15), and one N(9) atom. The C(41)-C(42) bond length is 1.51 Å. The C(41)-N(15) bond length is 1.33 Å. The C(41)-N(9) bond length is 1.33 Å. In the twenty-eighth C site, C(42) is bonded in a distorted trigonal non-coplanar geometry to one C(41) and three equivalent H(47,48,49) atoms. All C(42)-H(47,48,49) bond lengths are 1.14 Å. In the twenty-ninth C site, C(43) is bonded in a distorted trigonal planar geometry to one C(44), one N(10), and one N(14) atom. The C(43)-C(44) bond length is 1.51 Å. The C(43)-N(10) bond length is 1.33 Å. The C(43)-N(14) bond length is 1.33 Å. In the thirtieth C site, C(44) is bonded in a distorted trigonal non-coplanar geometry to one C(43) and three equivalent H(44,45,46,50,51,52) atoms. All C(44)-H(44,45,46,50,51,52) bond lengths are 1.14 Å. In the thirty-first C site, C(45) is bonded in a distorted trigonal planar geometry to one C(46), one N(11), and one N(13) atom. The C(45)-C(46) bond length is 1.51 Å. The C(45)-N(11) bond length is 1.33 Å. The C(45)-N(13) bond length is 1.33 Å. In the thirty-second C site, C(46) is bonded in a distorted trigonal non-coplanar geometry to one C(45) and three equivalent H(23,24,25,29,30,31,32,33,34,38,39,40,41,42,43,53,54,55) atoms. All C(46)-H(23,24,25,29,30,31,32,33,34,38,39,40,41,42,43,53,54,55) bond lengths are 1.14 Å. In the thirty-third C site, C(47) is bonded in a distorted trigonal planar geometry to one C(48), one N(12), and one N(16) atom. The C(47)-C(48) bond length is 1.51 Å. The C(47)-N(12) bond length is 1.33 Å. The C(47)-N(16) bond length is 1.33 Å. In the thirty-fourth C site, C(48) is bonded in a distorted trigonal non-coplanar geometry to one C(47) and three equivalent H(56,57,58) atoms. All C(48)-H(56,57,58) bond lengths are 1.14 Å. There are twenty-three inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Co(1); one C(1,6,7,21,23,24); and one C(25) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Co(1), one C(2), and one C(27) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Co(2); one C(29,31,37); and one C(3,4,11,13,17,18) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Co(2); one C(29,31,37); and one C(3,4,11,13,17,18) atom. The N(4)-C(29,31,37) bond length is 1.33 Å. The N(4)-C(3,4,11,13,17,18) bond length is 1.37 Å. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Co(3); one C(33); and one C(5,22) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Co(3); one C(1,6,7,21,23,24); and one C(35) atom. The N(6)-C(1,6,7,21,23,24) bond length is 1.37 Å. In the seventh N site, N(7,24) is bonded in a trigonal planar geometry to one Co(4); one C(1,6,7,21,23,24); and one C(29,31,37) atom. The N(7,24)-C(1,6,7,21,23,24) bond length is 1.37 Å. The N(7,24)-C(29,31,37) bond length is 1.33 Å. In the eighth N site, N(8) is bonded in a trigonal planar geometry to one Co(4), one C(39), and one C(8) atom. In the ninth N site, N(9) is bonded in a trigonal planar geometry to one Co(5), one C(41), and one C(9) atom. In the tenth N site, N(10) is bonded in a trigonal planar geometry to one Co(5); one C(10,20); and one C(43) atom. In the eleventh N site, N(11) is bonded in a trigonal planar geometry to one Co(6); one C(3,4,11,13,17,18); and one C(45) atom. The N(11)-C(3,4,11,13,17,18) bond length is 1.37 Å. In the twelfth N site, N(12) is bonded in a trigonal planar geometry to one Co(6), one C(12), and one C(47) atom. In the thirteenth N site, N(13) is bonded in a trigonal planar geometry to one Co(2); one C(3,4,11,13,17,18); and one C(45) atom. The N(13)-C(3,4,11,13,17,18) bond length is 1.37 Å. In the fourteenth N site, N(14) is bonded in a trigonal planar geometry to one Co(2), one C(14), and one C(43) atom. In the fifteenth N site, N(15) is bonded in a trigonal planar geometry to one Co(1), one C(15), and one C(41) atom. In the sixteenth N site, N(16) is bonded in a trigonal planar geometry to one Co(1), one C(16), and one C(47) atom. In the seventeenth N site, N(17) is bonded in a trigonal planar geometry to one Co(6); one C(29,31,37); and one C(3,4,11,13,17,18) atom. The N(17)-C(29,31,37) bond length is 1.33 Å. The N(17)-C(3,4,11,13,17,18) bond length is 1.37 Å. In the eighteenth N site, N(18) is bonded in a trigonal planar geometry to one Co(6); one C(3,4,11,13,17,18); and one C(35) atom. The N(18)-C(3,4,11,13,17,18) bond length is 1.37 Å. In the nineteenth N site, N(19) is bonded in a trigonal planar geometry to one Co(5), one C(19), and one C(33) atom. In the twentieth N site, N(20) is bonded in a trigonal planar geometry to one Co(5); one C(10,20); and one C(39) atom. The N(20)-C(10,20) bond length is 1.37 Å. In the twenty-first N site, N(21) is bonded in a trigonal planar geometry to one Co(4); one C(1,6,7,21,23,24); and one C(29,31,37) atom. The N(21)-C(1,6,7,21,23,24) bond length is 1.37 Å. In the twenty-second N site, N(22) is bonded in a trigonal planar geometry to one Co(4); one C(27); and one C(5,22) atom. The N(22)-C(5,22) bond length is 1.37 Å. In the twenty-third N site, N(23) is bonded in a trigonal planar geometry to one Co(3); one C(1,6,7,21,23,24); and one C(25) atom. The N(23)-C(1,6,7,21,23,24) bond length is 1.37 Å. There are seventeen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1,6,7,21,23,24) atom. In the second H site, H(2,4,20) is bonded in a single-bond geometry to one C(3,4,11,13,17,18) atom. In the third H site, H(3,15,16) is bonded in a single-bond geometry to one C(3,4,11,13,17,18) atom. The H(3,15,16)-C(3,4,11,13,17,18) bond length is 1.14 Å. In the fourth H site, H(5,19) is bonded in a single-bond geometry to one C(1,6,7,21,23,24) atom. The H(5,19)-C(1,6,7,21,23,24) bond length is 1.14 Å. In the fifth H site, H(6,9,11,12,22) is bonded in a single-bond geometry to one C(1,6,7,21,23,24) atom. The H(6,9,11,12,22)-C(1,6,7,21,23,24) bond length is 1.14 Å. In the sixth H site, H(7,21) is bonded in a single-bond geometry to one C(8) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(10,20) 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(13) is bonded in a single-bond geometry to one C(15) atom. In the tenth H site, H(14) is bonded in a single-bond geometry to one C(16) atom. In the eleventh H site, H(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(10,20) atom. The H(18)-C(10,20) bond length is 1.14 Å. In the thirteenth H site, H(23,24,25,29,30,31,32,33,34,38,39,40,41,42,43,53,54,55) is bonded in a single-bond geometry to one C(26) atom. In the fourteenth H site, H(26,27,28,35,36,37) is bonded in a single-bond geometry to one C(28) atom. In the fifteenth H site, H(44,45,46,50,51,52) is bonded in a single-bond geometry to one C(40) atom. In the sixteenth H site, H(47,48,49) is bonded in a single-bond geometry to one C(42) atom. In the seventeenth H site, H(56,57,58) is bonded in a single-bond geometry to one C(48) atom. Linkers: 4 CC1=NC=C[N]1 ,1 CC1=N[CH][C]=N1 ,6 CC1=N[CH]C=N1 ,1 CC1=N[C]C=N1. Metal clusters: 6 [Co]. The MOF has largest included sphere 11.40 A, density 0.90 g/cm3, surface area 4883.25 m2/g, accessible volume 0.65 cm3/g

WILNEL02_clean

FeH42(C3N4)6 crystallizes in the trigonal R3 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in an octahedral geometry to three equivalent N(16) and three equivalent N(8) atoms. All Fe(1)-N(16) bond lengths are 2.18 Å. All Fe(1)-N(8) bond lengths are 2.19 Å. In the second Fe site, Fe(2) is bonded in an octahedral geometry to three equivalent N(12) and three equivalent N(4) atoms. All Fe(2)-N(12) bond lengths are 2.18 Å. All Fe(2)-N(4) bond lengths are 2.19 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(4), and one H(1) atom. The C(1)-N(1) bond length is 1.31 Å. The C(1)-N(4) bond length is 1.36 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one N(5), one N(8), and one H(2) atom. The C(2)-N(5) bond length is 1.30 Å. The C(2)-N(8) bond length is 1.34 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(12), one N(9), and one H(3) atom. The C(3)-N(12) bond length is 1.33 Å. The C(3)-N(9) bond length is 1.31 Å. The C(3)-H(3) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one N(13), one N(16), and one H(4) atom. The C(4)-N(13) bond length is 1.32 Å. The C(4)-N(16) bond length is 1.35 Å. The C(4)-H(4) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a 5-coordinate geometry to one N(2), one H(11), one H(12), one H(5), and one H(6) atom. The C(5)-N(2) bond length is 1.46 Å. The C(5)-H(11) bond length is 0.97 Å. The C(5)-H(12) bond length is 0.97 Å. The C(5)-H(5) bond length is 0.97 Å. The C(5)-H(6) bond length is 0.97 Å. In the sixth C site, C(6) is bonded in a 3-coordinate geometry to one H(11), one H(7), and one H(8) atom. The C(6)-H(11) bond length is 1.24 Å. The C(6)-H(7) bond length is 0.97 Å. The C(6)-H(8) bond length is 0.97 Å. In the seventh C site, C(7) is bonded in a 5-coordinate geometry to one N(6), one H(10), one H(15), one H(16), and one H(9) atom. The C(7)-N(6) bond length is 1.46 Å. The C(7)-H(10) bond length is 0.97 Å. The C(7)-H(15) bond length is 0.97 Å. The C(7)-H(16) bond length is 0.97 Å. The C(7)-H(9) bond length is 0.97 Å. In the eighth C site, C(8) is bonded in a 4-coordinate geometry to one H(10), one H(13), one H(14), and one H(6) atom. The C(8)-H(10) bond length is 1.32 Å. The C(8)-H(13) bond length is 0.97 Å. The C(8)-H(14) bond length is 0.97 Å. The C(8)-H(6) bond length is 1.22 Å. In the ninth C site, C(9) is bonded in a 5-coordinate geometry to one N(10), one H(17), one H(18), one H(23), and one H(24) atom. The C(9)-N(10) bond length is 1.47 Å. The C(9)-H(17) bond length is 0.97 Å. The C(9)-H(18) bond length is 0.97 Å. The C(9)-H(23) bond length is 0.97 Å. The C(9)-H(24) bond length is 0.97 Å. In the tenth C site, C(10) is bonded in a 2-coordinate geometry to one H(19), one H(20), and one H(24) atom. The C(10)-H(19) bond length is 0.97 Å. The C(10)-H(20) bond length is 0.97 Å. The C(10)-H(24) bond length is 1.32 Å. In the eleventh C site, C(11) is bonded in a 5-coordinate geometry to one N(14), one H(21), one H(22), one H(27), and one H(28) atom. The C(11)-N(14) bond length is 1.44 Å. The C(11)-H(21) bond length is 0.97 Å. The C(11)-H(22) bond length is 0.97 Å. The C(11)-H(27) bond length is 0.97 Å. The C(11)-H(28) bond length is 0.97 Å. In the twelfth C site, C(12) is bonded in a 2-coordinate geometry to one H(17), one H(21), one H(25), and one H(26) atom. The C(12)-H(17) bond length is 1.31 Å. The C(12)-H(21) bond length is 1.27 Å. The C(12)-H(25) bond length is 0.97 Å. The C(12)-H(26) bond length is 0.97 Å. There are sixteen inequivalent N sites. In the first N site, N(1) is bonded in a distorted water-like geometry to 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 distorted single-bond geometry to one C(5), one N(1), and one N(3) atom. The N(2)-N(3) bond length is 1.30 Å. In the third N site, N(3) is bonded in a water-like geometry to one N(2) and one N(4) atom. The N(3)-N(4) bond length is 1.32 Å. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Fe(2), one C(1), and one N(3) atom. In the fifth N site, N(5) is bonded in a water-like geometry to one C(2) and one N(6) atom. The N(5)-N(6) bond length is 1.33 Å. In the sixth N site, N(6) is bonded in a distorted single-bond geometry to one C(7), one N(5), and one N(7) atom. The N(6)-N(7) bond length is 1.31 Å. In the seventh N site, N(7) is bonded in a water-like geometry to one N(6) and one N(8) atom. The N(7)-N(8) bond length is 1.31 Å. In the eighth N site, N(8) is bonded in a 3-coordinate geometry to one Fe(1), one C(2), and one N(7) atom. In the ninth N site, N(9) is bonded in a distorted water-like geometry to one C(3) and one N(10) atom. The N(9)-N(10) bond length is 1.33 Å. In the tenth N site, N(10) is bonded in a distorted single-bond geometry to one C(9), one N(11), and one N(9) atom. The N(10)-N(11) bond length is 1.29 Å. In the eleventh N site, N(11) is bonded in a water-like geometry to one N(10) and one N(12) atom. The N(11)-N(12) bond length is 1.32 Å. In the twelfth N site, N(12) is bonded in a distorted trigonal planar geometry to one Fe(2), one C(3), and one N(11) atom. In the thirteenth N site, N(13) is bonded in a water-like geometry to one C(4) and one N(14) atom. The N(13)-N(14) bond length is 1.29 Å. In the fourteenth N site, N(14) is bonded in a distorted single-bond geometry to one C(11), one N(13), and one N(15) atom. The N(14)-N(15) bond length is 1.32 Å. In the fifteenth N site, N(15) is bonded in a water-like geometry to one N(14) and one N(16) atom. The N(15)-N(16) bond length is 1.30 Å. In the sixteenth N site, N(16) is bonded in a distorted trigonal planar geometry to one Fe(1), one C(4), and one N(15) atom. There are twenty-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 distorted single-bond geometry to one C(5) atom. In the sixth H site, H(6) is bonded in a distorted L-shaped geometry to one C(5) and one C(8) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(6) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(6) atom. In the ninth H site, H(9) is bonded in a distorted single-bond geometry to one C(7), one H(15), and one H(16) atom. The H(9)-H(15) bond length is 0.85 Å. The H(9)-H(16) bond length is 0.86 Å. In the tenth H site, H(10) is bonded in a 2-coordinate geometry to one C(7) and one C(8) atom. In the eleventh H site, H(11) is bonded in a 2-coordinate geometry to one C(5) and one C(6) atom. In the twelfth H site, H(12) is bonded in a distorted single-bond geometry to one C(5) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(8) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(8) atom. In the fifteenth H site, H(15) is bonded in a distorted single-bond geometry to one C(7) and one H(9) atom. In the sixteenth H site, H(16) is bonded in a distorted single-bond geometry to one C(7) and one H(9) atom. In the seventeenth H site, H(17) is bonded in a 3-coordinate geometry to one C(12), one C(9), and one H(23) atom. The H(17)-H(23) bond length is 0.88 Å. In the eighteenth H site, H(18) is bonded in a distorted single-bond geometry to one C(9) and one H(24) atom. The H(18)-H(24) bond length is 0.86 Å. In the nineteenth H site, H(19) is bonded in a single-bond geometry to one C(10) atom. In the twentieth H site, H(20) is bonded in a single-bond geometry to one C(10) atom. In the twenty-first H site, H(21) is bonded in a 2-coordinate geometry to one C(11) and one C(12) atom. In the twenty-second H site, H(22) is bonded in a distorted single-bond geometry to one C(11), one H(27), and one H(28) atom. The H(22)-H(27) bond length is 0.81 Å. The H(22)-H(28) bond length is 0.90 Å. In the twenty-third H site, H(23) is bonded in a distorted single-bond geometry to one C(9) and one H(17) atom. In the twenty-fourth H site, H(24) is bonded in a 3-coordinate geometry to one C(10), one C(9), and one H(18) atom. In the twenty-fifth H site, H(25) is bonded in a single-bond geometry to one C(12) atom. In the twenty-sixth H site, H(26) is bonded in a single-bond geometry to one C(12) atom. In the twenty-seventh H site, H(27) is bonded in a distorted single-bond geometry to one C(11) and one H(22) atom. In the twenty-eighth H site, H(28) is bonded in a distorted single-bond geometry to one C(11) and one H(22) atom. Linkers: 11 C.C.C1=NN=N[N]1.C1=NN=N[N]1.[CH2].[CH2] ,7 C.C.C1=NN=N[N]1.C1=NN=N[N]1.C=C. Metal clusters: 6 [Fe]. The MOF has largest included sphere 5.04 A, density 1.15 g/cm3, surface area 4559.62 m2/g, accessible volume 0.42 cm3/g

YIRHOY_clean

Er4(P2O7)3 crystallizes in the cubic I2_13 space group. There are two inequivalent Er sites. In the first Er site, Er(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form distorted ErO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. All Er(1)-O(1) bond lengths are 2.31 Å. All Er(1)-O(3) bond lengths are 2.20 Å. In the second Er site, Er(2) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. All Er(2)-O(1) bond lengths are 2.41 Å. All Er(2)-O(2) bond lengths are 2.20 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 Er(1)O6 octahedra and a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-45°. 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 1.48 Å. The P(1)-O(4) bond length is 1.61 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Er(1), one Er(2), and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Er(2) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Er(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to two equivalent P(1) atoms. Linkers: 12 [O]P([O])(=O)OP([O])([O])=O. Metal clusters: 16 [Er]. The MOF has largest included sphere 4.33 A, density 3.28 g/cm3, surface area 1417.29 m2/g, accessible volume 0.11 cm3/g

EQUBIC_clean

TbC6H4SO6CH crystallizes in the tetragonal P-42_1c space group. The structure consists of eight 02329_fluka molecules inside a TbC6H4SO6 framework. In the TbC6H4SO6 framework, Tb(1) is bonded to one O(1), one O(2), one O(4), one O(5), and three equivalent O(6) atoms to form distorted edge-sharing TbO7 pentagonal bipyramids. 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(4) bond length is 2.36 Å. The Tb(1)-O(5) bond length is 2.34 Å. There are a spread of Tb(1)-O(6) bond distances ranging from 2.38-2.41 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(7), and one S(1) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-C(7) bond length is 1.37 Å. The C(1)-S(1) bond length is 1.78 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(1) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(5) atom. The C(3)-C(4) bond length is 1.49 Å. The C(3)-C(5) bond length is 1.38 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(4), and one O(5) atom. The C(4)-O(4) bond length is 1.25 Å. The C(4)-O(5) bond length is 1.28 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(3) and one H(2) atom. The C(5)-H(2) bond length is 0.93 Å. In the sixth C site, C(7) is bonded in a distorted single-bond geometry to one C(1) and one H(4) atom. The C(7)-H(4) bond length is 0.93 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) 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(4) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one O(6) atom. The H(5)-O(6) bond length is 0.94 Å. S(1) is bonded in a distorted trigonal non-coplanar geometry to one C(1), one O(1), one O(2), and one O(3) atom. The S(1)-O(1) bond length is 1.45 Å. The S(1)-O(2) bond length is 1.46 Å. The S(1)-O(3) bond length is 1.45 Å. 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 S(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Tb(1) and one S(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one S(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Tb(1) and one C(4) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Tb(1) and one C(4) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to three equivalent Tb(1) and one H(5) atom. Linkers: 8 [O]C(=O)c1cccc(S([O])([O])[O])c1. Metal clusters: 8 [Tb]. The MOF has largest included sphere 4.63 A, density 2.01 g/cm3, surface area 2559.57 m2/g, accessible volume 0.24 cm3/g

XUFYEE_clean

Mg6C32H32O21(C5H3)8 is Indium-derived structured and crystallizes in the cubic Im-3 space group. The structure is zero-dimensional and consists of sixteen 1,3,5-triisopropenyl benzene molecules and six Mg6C32H32O21 clusters. In each Mg6C32H32O21 cluster, there are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a square pyramidal geometry to one O(3) and four equivalent O(1) atoms. The Mg(1)-O(3) bond length is 2.06 Å. All Mg(1)-O(1) bond lengths are 2.05 Å. In the second Mg site, Mg(2) is bonded in a distorted hexagonal planar geometry to two equivalent H(7), one O(3), one O(4), and two equivalent O(2) atoms. Both Mg(2)-H(7) bond lengths are 1.57 Å. The Mg(2)-O(3) bond length is 1.77 Å. The Mg(2)-O(4) bond length is 2.15 Å. Both Mg(2)-O(2) bond lengths are 2.08 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.51 Å. The C(1)-O(1) bond length is 1.22 Å. The C(1)-O(2) bond length is 1.26 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. The C(2)-C(3) bond length is 1.41 Å. The C(2)-C(4) bond length is 1.41 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(2) and one H(2) atom. The C(4)-H(2) bond length is 0.93 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(6) is bonded in a 3-coordinate geometry to one H(6), one H(7), and one O(5) atom. The H(6)-H(6) bond length is 0.54 Å. The H(6)-H(7) bond length is 0.64 Å. The H(6)-O(5) bond length is 0.85 Å. In the fourth H site, H(7) is bonded in a single-bond geometry to one Mg(2), one H(6), and one O(5) atom. The H(7)-O(5) bond length is 0.85 Å. There are five 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 C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Mg(2) and one C(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mg(1) and two equivalent Mg(2) atoms. In the fourth O site, O(4) is bonded in a square co-planar geometry to four equivalent Mg(2) atoms. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to four equivalent H(6) and four equivalent H(7) atoms. Linkers: 16 [O]C(=O)c1ccc(-c2cc(-c3ccc(C([O])=O)cc3)cc(-c3ccc(C([O])=O)cc3)c2)cc1. Metal clusters: 1 O.O.O=[C]O[Mg]O[C]=O.O=[C]O[Mg]O[C]=O.O=[Mg].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[Mg].[Mg].[Mg].[O].[O].[O][C]=O.[O][C]=O.[O][C]=O.[O][C]=O ,1 O.O.O=[C]O[Mg]O[C]=O.O=[C]O[Mg]O[C]=O.[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[Mg].[Mg].[Mg].[Mg].[O].[O].[O].[O][C]=O.[O][C]=O.[O][C]=O.[O][C]=O ,1 O.O.O=[C]O[Mg]O[C]=O.O=[C]O[Mg]O[C]=O.[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H][H].[Mg].[Mg].[Mg].[Mg].[O].[O].[O].[O][C]=O.[O][C]=O.[O][C]=O.[O][C]=O ,1 O.O.O=[C]O[Mg]O[C]=O.O=[C]O[Mg]O[C]=O.[H].[H].[H].[H].[H].[H].[H][H].[H][H].[H][H].[Mg].[Mg].[Mg].[Mg].[O].[O].[O].[O][C]=O.[O][C]=O.[O][C]=O.[O][C]=O ,1 O.O.O=[C]O[Mg]O[C]=O.O=[C]O[Mg]O[C]=O.[H].[H].[H].[H].[H].[H][H].[H][H].[H][H].[Mg].[Mg].[Mg].[O].[O].[O][C]=O.[O][C]=O.[O][C]=O.[O][C]=O.[O][MgH] ,1 O.O.O=[C]O[Mg]O[C]=O.O=[C]O[Mg]O[C]=O.[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[Mg]O[MgH].[Mg]O[MgH].[O].[O][C]=O.[O][C]=O.[O][C]=O.[O][C]=O. RCSR code: the. The MOF has largest included sphere 16.79 A, density 0.69 g/cm3, surface area 4750.80 m2/g, accessible volume 1.01 cm3/g

IXAMEA_clean

FePO4 crystallizes in the tetragonal I-42m space group. Fe(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form FeO4 trigonal pyramids that share corners with four equivalent P(1)O4 tetrahedra. The Fe(1)-O(2) bond length is 2.00 Å. The Fe(1)-O(3) bond length is 1.94 Å. Both Fe(1)-O(1) bond lengths are 1.93 Å. P(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with four equivalent Fe(1)O4 trigonal pyramids. The P(1)-O(2) bond length is 1.50 Å. The P(1)-O(3) bond length is 1.50 Å. Both P(1)-O(1) bond lengths are 1.51 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Fe(1) and one P(1) atom. Linkers: 8 [O]P([O])([O])=O. Metal clusters: 8 [Fe]. The MOF has largest included sphere 4.43 A, density 1.96 g/cm3, surface area 2197.33 m2/g, accessible volume 0.22 cm3/g

XALXUF_clean

CuC9H4(NO2)2 is Copper structured and crystallizes in the tetragonal I4/m space group. The structure is zero-dimensional and consists of two CuC9H4(NO2)2 clusters. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to one O(11), one O(5), one O(6), and one O(9) atom. The Cu(1)-O(11) bond length is 1.96 Å. The Cu(1)-O(5) bond length is 1.95 Å. The Cu(1)-O(6) bond length is 1.97 Å. The Cu(1)-O(9) bond length is 1.96 Å. In the second Cu site, Cu(2) is bonded in a distorted square co-planar geometry to one O(12), one O(4), one O(7), and one O(8) atom. The Cu(2)-O(12) bond length is 1.95 Å. The Cu(2)-O(4) bond length is 1.94 Å. The Cu(2)-O(7) bond length is 1.95 Å. The Cu(2)-O(8) bond length is 1.93 Å. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Cu(3)-O(1) bond lengths are 1.97 Å. Both Cu(3)-O(2) bond lengths are 1.95 Å. In the fourth Cu site, Cu(4) is bonded in a distorted square co-planar geometry to two equivalent O(10) and two equivalent O(3) atoms. Both Cu(4)-O(10) bond lengths are 1.96 Å. Both Cu(4)-O(3) bond lengths are 1.95 Å. There are twenty-seven inequivalent C sites. In the first C site, C(19) is bonded in a trigonal planar geometry to one C(22), one C(23), and one C(24) atom. The C(19)-C(22) bond length is 1.39 Å. The C(19)-C(23) bond length is 1.36 Å. The C(19)-C(24) bond length is 1.52 Å. In the second C site, C(20) is bonded in a distorted single-bond geometry to one C(27) and one H(7) atom. The C(20)-C(27) bond length is 1.35 Å. The C(20)-H(7) bond length is 0.95 Å. In the third C site, C(17) is bonded in a distorted single-bond geometry to one C(12), one C(18), and one H(6) atom. The C(17)-C(12) bond length is 1.33 Å. The C(17)-C(18) bond length is 1.41 Å. The C(17)-H(6) bond length is 0.95 Å. In the fourth C site, C(22) is bonded in a distorted single-bond geometry to one C(19) and one H(8) atom. The C(22)-H(8) bond length is 0.95 Å. In the fifth C site, C(23) is bonded in a distorted single-bond geometry to one C(19), one C(27), and one H(9) atom. The C(23)-C(27) bond length is 1.42 Å. The C(23)-H(9) bond length is 0.95 Å. In the sixth C site, C(24) is bonded in a bent 120 degrees geometry to one C(19), one O(4), and one O(5) atom. The C(24)-O(4) bond length is 1.28 Å. The C(24)-O(5) bond length is 1.25 Å. In the seventh C site, C(18) is bonded in a distorted trigonal planar geometry to one C(16), one C(17), and one N(5) atom. The C(18)-C(16) bond length is 1.39 Å. The C(18)-N(5) bond length is 1.40 Å. In the eighth C site, C(26) is bonded in a bent 120 degrees geometry to one C(27), one O(6), and one O(7) atom. The C(26)-C(27) bond length is 1.51 Å. The C(26)-O(6) bond length is 1.24 Å. The C(26)-O(7) bond length is 1.28 Å. In the ninth C site, C(27) is bonded in a trigonal planar geometry to one C(20), one C(23), and one C(26) atom. In the tenth C site, C(21) is bonded in a distorted single-bond geometry to one N(6) atom. The C(21)-N(6) bond length is 1.41 Å. In the eleventh C site, C(25) is bonded in a bent 120 degrees geometry to one C(12), one O(8), and one O(9) atom. The C(25)-C(12) bond length is 1.51 Å. The C(25)-O(8) bond length is 1.28 Å. The C(25)-O(9) bond length is 1.26 Å. In the twelfth C site, C(1) is bonded in a bent 120 degrees geometry to one C(4), one O(2), and one O(3) atom. The C(1)-C(4) bond length is 1.50 Å. The C(1)-O(2) bond length is 1.24 Å. The C(1)-O(3) bond length is 1.26 Å. In the thirteenth C site, C(2) is bonded in a bent 120 degrees geometry to one C(5), one O(11), and one O(12) atom. The C(2)-C(5) bond length is 1.49 Å. The C(2)-O(11) bond length is 1.26 Å. The C(2)-O(12) bond length is 1.26 Å. In the fourteenth C site, C(3) is bonded in a distorted single-bond geometry to one C(4), one C(5), and one H(1) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-C(5) bond length is 1.40 Å. The C(3)-H(1) bond length is 0.95 Å. In the fifteenth C site, C(4) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(6) atom. The C(4)-C(6) bond length is 1.38 Å. In the sixteenth C site, C(5) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(8) atom. The C(5)-C(8) bond length is 1.38 Å. In the seventeenth C site, C(6) is bonded in a distorted single-bond geometry to one C(4) and one H(2) atom. The C(6)-H(2) bond length is 0.95 Å. In the eighteenth C site, C(7) is bonded in a single-bond geometry to one N(4) atom. The C(7)-N(4) bond length is 1.40 Å. In the nineteenth C site, C(8) is bonded in a distorted single-bond geometry to one C(5) and one H(3) atom. The C(8)-H(3) bond length is 0.95 Å. In the twentieth C site, C(9) is bonded in a trigonal planar geometry to one N(1), one N(3), and one N(4) atom. The C(9)-N(1) bond length is 1.33 Å. The C(9)-N(3) bond length is 1.37 Å. The C(9)-N(4) bond length is 1.34 Å. In the twenty-first C site, C(10) is bonded in a trigonal planar geometry to one N(2), one N(3), and one N(5) atom. The C(10)-N(2) bond length is 1.33 Å. The C(10)-N(3) bond length is 1.35 Å. The C(10)-N(5) bond length is 1.34 Å. In the twenty-second C site, C(11) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(6) atom. The C(11)-N(1) bond length is 1.33 Å. The C(11)-N(2) bond length is 1.34 Å. The C(11)-N(6) bond length is 1.33 Å. In the twenty-third C site, C(12) is bonded in a trigonal planar geometry to one C(15), one C(17), and one C(25) atom. The C(12)-C(15) bond length is 1.39 Å. In the twenty-fourth C site, C(13) is bonded in a trigonal planar geometry to one C(14), one C(15), and one C(16) atom. The C(13)-C(14) bond length is 1.48 Å. The C(13)-C(15) bond length is 1.37 Å. The C(13)-C(16) bond length is 1.38 Å. In the twenty-fifth C site, C(14) is bonded in a bent 120 degrees geometry to one C(13), one O(1), and one O(10) atom. The C(14)-O(1) bond length is 1.25 Å. The C(14)-O(10) bond length is 1.28 Å. In the twenty-sixth C site, C(15) is bonded in a distorted single-bond geometry to one C(12), one C(13), and one H(4) atom. The C(15)-H(4) bond length is 0.95 Å. In the twenty-seventh C site, C(16) is bonded in a distorted single-bond geometry to one C(13), one C(18), and one H(5) atom. The C(16)-H(5) bond length is 0.95 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a bent 120 degrees geometry to one C(11) and one C(9) atom. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one C(10) and one C(11) atom. In the third N site, N(3) is bonded in a bent 120 degrees geometry to one C(10) and one C(9) 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(10) atom. The N(4)-H(10) bond length is 0.88 Å. In the fifth N site, N(5) is bonded in a distorted trigonal planar geometry to one C(10), one C(18), and one H(11) atom. The N(5)-H(11) bond length is 0.88 Å. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one C(11), one C(21), and one H(12) atom. The N(6)-H(12) bond length is 0.88 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(15) 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(17) 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 N(4) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one N(5) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one N(6) atom. There are twelve inequivalent O sites. In the first O site, O(5) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(24) atom. In the second O site, O(6) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(26) atom. In the third O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(26) atom. In the fourth O site, O(10) is bonded in a distorted single-bond geometry to one Cu(4) and one C(14) atom. In the fifth O site, O(11) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(2) atom. In the sixth O site, O(12) is bonded in a distorted single-bond geometry to one Cu(2) and one C(2) atom. In the seventh O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(3) and one C(14) atom. In the eighth O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(3) and one C(1) atom. In the ninth O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cu(4) and one C(1) atom. In the tenth O site, O(4) is bonded in a distorted single-bond geometry to one Cu(2) and one C(24) atom. In the eleventh O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(25) atom. In the twelfth O site, O(9) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(25) atom. Linkers: 8 [O]C(=O)c1cc(NC2=NC(=[N]=C([N]2)Nc2cc(cc(c2)C(=O)[O])C(=O)[O])Nc2cc(cc(c2)C(=O)[O])C(=O)[O])cc(c1)C(=O)[O]. Metal clusters: 12 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. The MOF has largest included sphere 16.30 A, density 0.79 g/cm3, surface area 3573.52 m2/g, accessible volume 0.96 cm3/g

CEFDAU_clean

Zn(CO2)4(CH)2(CH2)2 is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight 02329_fluka molecules, eight 02329_fluka molecules, and four Zn(CO2)4 clusters. In each Zn(CO2)4 cluster, Zn(1) is bonded in a tetrahedral geometry to two equivalent O(1) and two equivalent O(4) atoms. Both Zn(1)-O(1) bond lengths are 2.00 Å. Both Zn(1)-O(4) bond lengths are 2.00 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(1)-O(1) bond length is 1.30 Å. The C(1)-O(2) bond length is 1.23 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 1.22 Å. The C(2)-O(4) bond length is 1.30 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Zn(1) and one C(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(2) atom. Linkers: 4 [O]C(=O)C[C@H](C([O])=O)[C@@H](CC([O])=O)C([O])=O. Metal clusters: 4 O=[C]O[Zn](O[C]=O)(O[C]=O)O[C]=O. RCSR code: pts. The MOF has largest included sphere 3.95 A, density 1.25 g/cm3, surface area 4528.05 m2/g, accessible volume 0.34 cm3/g

WILDUR_clean

Ag2H10(C3N2)5 crystallizes in the tetragonal P4_2/mnm space group. Ag(1) is bonded in a square pyramidal geometry to one N(3), two equivalent N(1), and two equivalent N(2) atoms. The Ag(1)-N(3) bond length is 2.43 Å. Both Ag(1)-N(1) bond lengths are 2.47 Å. Both Ag(1)-N(2) bond lengths are 2.42 Å. There are five inequivalent C sites. In the first C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(5), one N(3), and one H(3) atom. The C(4)-C(5) bond length is 1.41 Å. The C(4)-N(3) bond length is 1.31 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(4) atoms. The C(5)-C(5) bond length is 1.36 Å. In the third C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one N(1), and one H(1) atom. The C(1)-C(2) bond length is 1.40 Å. The C(1)-N(1) bond length is 1.30 Å. The C(1)-H(1) bond length is 0.94 Å. In the fourth 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 1.38 Å. The C(2)-C(3) bond length is 1.41 Å. In the fifth C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(2), one N(2), and one H(2) atom. The C(3)-N(2) bond length is 1.31 Å. The C(3)-H(2) bond length is 0.94 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Ag(1), one C(1), and one N(1) atom. The N(1)-N(1) bond length is 1.38 Å. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Ag(1), one C(3), and one N(2) atom. The N(2)-N(2) bond length is 1.37 Å. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Ag(1), one C(4), and one N(3) atom. The N(3)-N(3) bond length is 1.36 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(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. Linkers: 10 c1nncc2cnncc12. Metal clusters: 8 [Ag]. The MOF has largest included sphere 4.41 A, density 1.60 g/cm3, surface area 3393.43 m2/g, accessible volume 0.26 cm3/g

XUVQOW_clean

Cd2H9(C2O)12 crystallizes in the orthorhombic P2_12_12_1 space group. There are four inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 7-coordinate geometry to one O(20), one O(21), one O(3), one O(4), one O(5), one O(6), and one O(7) atom. The Cd(1)-O(20) bond length is 2.30 Å. The Cd(1)-O(21) bond length is 2.50 Å. The Cd(1)-O(3) bond length is 2.43 Å. The Cd(1)-O(4) bond length is 2.35 Å. The Cd(1)-O(5) bond length is 2.60 Å. The Cd(1)-O(6) bond length is 2.29 Å. The Cd(1)-O(7) bond length is 2.23 Å. In the second Cd site, Cd(2) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(16), one O(19), one O(2), one O(22), and one O(23) atom. The Cd(2)-O(1) bond length is 2.46 Å. The Cd(2)-O(10) bond length is 2.26 Å. The Cd(2)-O(16) bond length is 2.56 Å. The Cd(2)-O(19) bond length is 2.57 Å. The Cd(2)-O(2) bond length is 2.47 Å. The Cd(2)-O(22) bond length is 2.32 Å. The Cd(2)-O(23) bond length is 2.45 Å. In the third Cd site, Cd(3) is bonded in a square pyramidal geometry to one O(1), one O(23), one O(3), one O(8), and one O(9) atom. The Cd(3)-O(1) bond length is 2.37 Å. The Cd(3)-O(23) bond length is 2.25 Å. The Cd(3)-O(3) bond length is 2.37 Å. The Cd(3)-O(8) bond length is 2.25 Å. The Cd(3)-O(9) bond length is 2.18 Å. In the fourth Cd site, Cd(4) is bonded in a 4-coordinate geometry to one O(11), one O(12), one O(15), and one O(24) atom. The Cd(4)-O(11) bond length is 2.34 Å. The Cd(4)-O(12) bond length is 2.48 Å. The Cd(4)-O(15) bond length is 2.68 Å. The Cd(4)-O(24) bond length is 2.19 Å. There are forty-eight inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(42), one C(5), and one H(3) atom. The C(1)-C(42) bond length is 1.38 Å. The C(1)-C(5) bond length is 1.39 Å. The C(1)-H(3) bond length is 0.93 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(3), one C(42), and one C(6) atom. The C(2)-C(3) bond length is 1.41 Å. The C(2)-C(42) bond length is 1.38 Å. The C(2)-C(6) bond length is 1.49 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(4) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-H(4) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(29), one C(3), and one C(5) atom. The C(4)-C(29) bond length is 1.50 Å. The C(4)-C(5) bond length is 1.39 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(1), one C(4), and one C(7) atom. The C(5)-C(7) bond length is 1.49 Å. In the sixth C site, C(6) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(6)-O(1) bond length is 1.29 Å. The C(6)-O(2) bond length is 1.22 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(11), one C(5), and one C(8) atom. The C(7)-C(11) bond length is 1.40 Å. The C(7)-C(8) bond length is 1.39 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 1.42 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(45), and one C(8) atom. The C(9)-C(10) bond length is 1.38 Å. The C(9)-C(45) bond length is 1.49 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(43), one C(9), and one H(6) atom. The C(10)-C(43) bond length is 1.39 Å. The C(10)-H(6) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(43), one C(7), and one H(7) atom. The C(11)-C(43) bond length is 1.39 Å. The C(11)-H(7) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a bent 120 degrees geometry to one C(38), one O(3), and one O(4) atom. The C(12)-C(38) bond length is 1.50 Å. The C(12)-O(3) bond length is 1.26 Å. The C(12)-O(4) bond length is 1.23 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(5), and one O(6) atom. The C(13)-C(14) bond length is 1.46 Å. The C(13)-O(5) bond length is 1.26 Å. The C(13)-O(6) bond length is 1.25 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(16) atom. The C(14)-C(15) bond length is 1.41 Å. The C(14)-C(16) bond length is 1.40 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(14), one C(22), and one H(8) atom. The C(15)-C(22) bond length is 1.40 Å. 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(14), one C(17), and one H(9) atom. The C(16)-C(17) bond length is 1.40 Å. The C(16)-H(9) bond length is 0.93 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(19) atom. The C(17)-C(18) bond length is 1.38 Å. The C(17)-C(19) bond length is 1.51 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(17), one C(22), and one H(10) atom. The C(18)-C(22) bond length is 1.38 Å. The C(18)-H(10) bond length is 0.93 Å. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one C(17), one C(20), and one C(36) atom. The C(19)-C(20) bond length is 1.41 Å. The C(19)-C(36) bond length is 1.39 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(39) atom. The C(20)-C(21) bond length is 1.37 Å. The C(20)-C(39) bond length is 1.49 Å. In the twenty-first C site, C(21) is bonded in a distorted single-bond geometry to one C(20), one C(38), and one H(11) atom. The C(21)-C(38) bond length is 1.41 Å. The C(21)-H(11) bond length is 0.93 Å. In the twenty-second C site, C(22) is bonded in a trigonal planar geometry to one C(15), one C(18), and one C(23) atom. The C(22)-C(23) bond length is 1.50 Å. In the twenty-third C site, C(23) is bonded in a distorted bent 120 degrees geometry to one C(22), one O(10), and one O(9) atom. The C(23)-O(10) bond length is 1.26 Å. The C(23)-O(9) bond length is 1.26 Å. In the twenty-fourth C site, C(24) is bonded in a distorted single-bond geometry to one C(25), one C(39), and one H(12) atom. The C(24)-C(25) bond length is 1.39 Å. The C(24)-C(39) bond length is 1.39 Å. The C(24)-H(12) bond length is 0.93 Å. In the twenty-fifth C site, C(25) is bonded in a trigonal planar geometry to one C(24), one C(26), and one C(47) atom. The C(25)-C(26) bond length is 1.40 Å. The C(25)-C(47) bond length is 1.50 Å. In the twenty-sixth C site, C(26) is bonded in a distorted single-bond geometry to one C(25), one C(27), and one H(13) atom. The C(26)-C(27) 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(26), one C(28), and one C(40) atom. The C(27)-C(28) bond length is 1.39 Å. The C(27)-C(40) bond length is 1.50 Å. In the twenty-eighth C site, C(28) is bonded in a distorted single-bond geometry to one C(27), one C(39), and one H(14) atom. The C(28)-C(39) bond length is 1.40 Å. The C(28)-H(14) bond length is 0.93 Å. In the twenty-ninth C site, C(29) is bonded in a trigonal planar geometry to one C(30), one C(35), and one C(4) atom. The C(29)-C(30) bond length is 1.39 Å. The C(29)-C(35) bond length is 1.37 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(15) atom. The C(30)-C(31) bond length is 1.41 Å. The C(30)-H(15) 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(41) atom. The C(31)-C(32) bond length is 1.37 Å. The C(31)-C(41) bond length is 1.49 Å. In the thirty-second C site, C(32) is bonded in a distorted single-bond geometry to one C(31), one C(33), and one H(16) atom. The C(32)-C(33) bond length is 1.38 Å. The C(32)-H(16) bond length is 0.93 Å. In the thirty-third C site, C(33) is bonded in a trigonal planar geometry to one C(32), one C(35), and one C(44) atom. The C(33)-C(35) bond length is 1.39 Å. The C(33)-C(44) bond length is 1.51 Å. In the thirty-fourth C site, C(34) is bonded in a distorted bent 120 degrees geometry to one C(42), one O(7), and one O(8) atom. The C(34)-C(42) bond length is 1.53 Å. The C(34)-O(7) bond length is 1.26 Å. The C(34)-O(8) bond length is 1.23 Å. In the thirty-fifth C site, C(35) is bonded in a distorted single-bond geometry to one C(29), one C(33), and one H(17) atom. The C(35)-H(17) bond length is 0.93 Å. In the thirty-sixth C site, C(36) is bonded in a distorted single-bond geometry to one C(19), one C(37), and one H(18) atom. The C(36)-C(37) bond length is 1.39 Å. The C(36)-H(18) bond length is 0.93 Å. In the thirty-seventh C site, C(37) is bonded in a trigonal planar geometry to one C(36), one C(38), and one C(48) atom. The C(37)-C(38) bond length is 1.38 Å. The C(37)-C(48) bond length is 1.51 Å. In the thirty-eighth C site, C(38) is bonded in a trigonal planar geometry to one C(12), one C(21), and one C(37) atom. In the thirty-ninth C site, C(39) is bonded in a trigonal planar geometry to one C(20), one C(24), and one C(28) atom. In the fortieth C site, C(40) is bonded in a bent 120 degrees geometry to one C(27), one O(11), and one O(12) atom. The C(40)-O(11) bond length is 1.23 Å. The C(40)-O(12) bond length is 1.22 Å. In the forty-first C site, C(41) is bonded in a distorted bent 120 degrees geometry to one C(31), one O(13), and one O(14) atom. The C(41)-O(13) bond length is 1.20 Å. The C(41)-O(14) bond length is 1.30 Å. In the forty-second C site, C(42) is bonded in a trigonal planar geometry to one C(1), one C(2), and one C(34) atom. In the forty-third C site, C(43) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(46) atom. The C(43)-C(46) bond length is 1.49 Å. In the forty-fourth C site, C(44) is bonded in a bent 120 degrees geometry to one C(33), one O(15), and one O(24) atom. The C(44)-O(15) bond length is 1.23 Å. The C(44)-O(24) bond length is 1.23 Å. In the forty-fifth C site, C(45) is bonded in a bent 120 degrees geometry to one C(9), one O(16), and one O(22) atom. The C(45)-O(16) bond length is 1.23 Å. The C(45)-O(22) bond length is 1.24 Å. In the forty-sixth C site, C(46) is bonded in a distorted bent 120 degrees geometry to one C(43), one O(20), and one O(21) atom. The C(46)-O(20) bond length is 1.25 Å. The C(46)-O(21) bond length is 1.25 Å. In the forty-seventh C site, C(47) is bonded in a distorted bent 120 degrees geometry to one C(25), one O(17), and one O(18) atom. The C(47)-O(17) bond length is 1.25 Å. The C(47)-O(18) bond length is 1.27 Å. In the forty-eighth C site, C(48) is bonded in a distorted bent 120 degrees geometry to one C(37), one O(19), and one O(23) atom. The C(48)-O(19) bond length is 1.21 Å. The C(48)-O(23) bond length is 1.27 Å. There are eighteen 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(18) atom. The H(2)-O(18) bond length is 0.85 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. 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. 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(15) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(16) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(18) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(21) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(24) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(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(30) 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(35) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(36) atom. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Cd(2), one Cd(3), and one C(6) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Cd(2) and one C(6) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Cd(1), one Cd(3), and one C(12) atom. In the fourth O site, O(4) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(12) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Cd(1) and one C(13) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one Cd(1) and one C(13) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Cd(1) and one C(34) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Cd(3) and one C(34) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Cd(3) and one C(23) atom. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one Cd(2) and one C(23) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Cd(4) and one C(40) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Cd(4) and one C(40) atom. In the thirteenth O site, O(13) is bonded in a single-bond geometry to one C(41) atom. In the fourteenth O site, O(14) is bonded in a water-like geometry to one C(41) and one H(1) atom. In the fifteenth O site, O(15) is bonded in a single-bond geometry to one Cd(4) and one C(44) atom. In the sixteenth O site, O(16) is bonded in a distorted L-shaped geometry to one Cd(2) and one C(45) atom. In the seventeenth O site, O(17) is bonded in a single-bond geometry to one C(47) atom. In the eighteenth O site, O(18) is bonded in a water-like geometry to one C(47) and one H(2) atom. In the nineteenth O site, O(19) is bonded in a single-bond geometry to one Cd(2) and one C(48) atom. In the twentieth O site, O(20) is bonded in a water-like geometry to one Cd(1) and one C(46) atom. In the twenty-first O site, O(21) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(46) atom. In the twenty-second O site, O(22) is bonded in a distorted single-bond geometry to one Cd(2) and one C(45) atom. In the twenty-third O site, O(23) is bonded in a distorted single-bond geometry to one Cd(2), one Cd(3), and one C(48) atom. In the twenty-fourth O site, O(24) is bonded in a distorted water-like geometry to one Cd(4) and one C(44) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)cc(-c2cc(C([O])=O)c(C([O])=O)cc2-c2cc([C]3O[Cd](OC(=O)c4cc(C(=O)O)cc(-c5cc(C([O])=O)c(C([O])=O)cc5-c5cc(C([O])=O)cc(C([O])=O)c5)c4)O3)cc(C(=O)O)c2)c1. Metal clusters: 4 O=[C]O[Cd]1O[C]O[Cd]2(O[C]=O)(O[C]O1)O[C]O[Cd]1(O[C]=O)(O[C]O2)O[C]O1. The MOF has largest included sphere 7.02 A, density 1.20 g/cm3, surface area 3530.65 m2/g, accessible volume 0.49 cm3/g

KUVMIZ_clean

CuSiH31(C13N)4 crystallizes in the monoclinic C2/c space group. The structure consists of a CuSiH31(C13N)4 framework. Cu(1) is bonded in a rectangular see-saw-like geometry to one N(1), one N(2), one N(3), and one N(4) atom. The Cu(1)-N(1) bond length is 2.07 Å. The Cu(1)-N(2) bond length is 2.02 Å. The Cu(1)-N(3) bond length is 2.07 Å. The Cu(1)-N(4) bond length is 2.06 Å. Si(1) is bonded in a tetrahedral geometry to one C(1), one C(14), one C(27), and one C(40) atom. The Si(1)-C(1) bond length is 1.90 Å. The Si(1)-C(14) bond length is 1.89 Å. The Si(1)-C(27) bond length is 1.87 Å. The Si(1)-C(40) bond length is 1.88 Å. There are fifty-two inequivalent C sites. In the first 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. 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), one C(3), and one H(1) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-H(1) bond length is 0.95 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(2), one C(4), and one H(2) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-H(2) bond length is 0.95 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(7) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-C(7) 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(3) atom. The C(5)-H(3) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(1) 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 linear geometry to one C(13) and one C(4) atom. The C(7)-C(13) bond length is 1.19 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(9), one N(1), and one H(5) atom. The C(8)-C(9) bond length is 1.41 Å. The C(8)-N(1) bond length is 1.33 Å. The C(8)-H(5) bond length is 0.95 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(10), one C(8), and one H(6) atom. The C(9)-C(10) bond length is 1.40 Å. The C(9)-H(6) 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(13), and one C(9) atom. The C(10)-C(11) bond length is 1.38 Å. The C(10)-C(13) bond length is 1.49 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal planar geometry to one C(10), one C(12), and one H(7) atom. The C(11)-C(12) bond length is 1.40 Å. The C(11)-H(7) 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(11), one N(1), and one H(8) atom. The C(12)-N(1) bond length is 1.32 Å. The C(12)-H(8) bond length is 0.95 Å. In the thirteenth C site, C(13) is bonded in a linear geometry to one C(10) and one C(7) atom. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one Si(1), one C(15), and one C(19) atom. The C(14)-C(15) bond length is 1.39 Å. The C(14)-C(19) bond length is 1.39 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 C(17), and one H(10) atom. The C(16)-C(17) bond length is 1.39 Å. The C(16)-H(10) bond length is 0.95 Å. In the seventeenth C site, C(17) is bonded in a trigonal planar geometry to one C(16), one C(18), and one C(20) atom. The C(17)-C(18) bond length is 1.39 Å. The C(17)-C(20) bond length is 1.44 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(17) and one H(11) atom. The C(18)-H(11) bond length is 0.95 Å. In the nineteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(14) and one H(12) atom. The C(19)-H(12) bond length is 0.95 Å. In the twentieth C site, C(20) is bonded in a linear geometry to one C(17) and one C(26) atom. The C(20)-C(26) bond length is 1.18 Å. In the twenty-first C site, C(21) is bonded in a distorted bent 120 degrees geometry to one C(22), one N(2), and one H(13) atom. The C(21)-C(22) bond length is 1.38 Å. The C(21)-N(2) bond length is 1.33 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 C(23), and one H(14) atom. The C(22)-C(23) bond length is 1.41 Å. The C(22)-H(14) 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(26) atom. The C(23)-C(24) bond length is 1.41 Å. The C(23)-C(26) bond length is 1.49 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(15) atom. The C(24)-C(25) bond length is 1.42 Å. The C(24)-H(15) bond length is 0.95 Å. In the twenty-fifth C site, C(25) is bonded in a distorted bent 120 degrees geometry to one C(24), one N(2), and one H(16) atom. The C(25)-N(2) bond length is 1.32 Å. The C(25)-H(16) bond length is 0.95 Å. In the twenty-sixth C site, C(26) is bonded in a linear geometry to one C(20) and one C(23) atom. In the twenty-seventh C site, C(27) is bonded in a distorted trigonal planar geometry to one Si(1), one C(28), and one C(32) atom. The C(27)-C(28) bond length is 1.39 Å. The C(27)-C(32) bond length is 1.39 Å. In the twenty-eighth C site, C(28) is bonded in a distorted single-bond geometry to one C(27), one C(29), and one H(17) atom. The C(28)-C(29) bond length is 1.39 Å. The C(28)-H(17) 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(28), one C(30), and one H(18) atom. The C(29)-C(30) bond length is 1.39 Å. The C(29)-H(18) bond length is 0.95 Å. In the thirtieth C site, C(30) is bonded in a trigonal planar geometry to one C(29), one C(31), and one C(33) atom. The C(30)-C(31) bond length is 1.39 Å. The C(30)-C(33) bond length is 1.47 Å. In the thirty-first C site, C(31) is bonded in a distorted trigonal planar geometry to one C(30), one C(32), and one H(19) atom. The C(31)-C(32) bond length is 1.39 Å. The C(31)-H(19) bond length is 0.95 Å. In the thirty-second C site, C(32) is bonded in a distorted single-bond geometry to one C(27), one C(31), and one H(20) atom. The C(32)-H(20) bond length is 0.95 Å. In the thirty-third C site, C(33) is bonded in a linear geometry to one C(30) and one C(39) atom. The C(33)-C(39) bond length is 1.18 Å. In the thirty-fourth C site, C(34) is bonded in a distorted bent 120 degrees geometry to one C(35), one N(3), and one H(21) atom. The C(34)-C(35) bond length is 1.42 Å. The C(34)-N(3) bond length is 1.33 Å. The C(34)-H(21) 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(34), one C(36), and one H(22) atom. The C(35)-C(36) bond length is 1.40 Å. The C(35)-H(22) bond length is 0.95 Å. In the thirty-sixth C site, C(36) is bonded in a trigonal planar geometry to one C(35), one C(37), and one C(39) atom. The C(36)-C(37) bond length is 1.40 Å. The C(36)-C(39) bond length is 1.48 Å. In the thirty-seventh C site, C(37) is bonded in a distorted trigonal planar geometry to one C(36), one C(38), and one H(23) atom. The C(37)-C(38) bond length is 1.42 Å. The C(37)-H(23) bond length is 0.95 Å. In the thirty-eighth C site, C(38) is bonded in a distorted bent 120 degrees geometry to one C(37), one N(3), and one H(24) atom. The C(38)-N(3) bond length is 1.33 Å. The C(38)-H(24) bond length is 0.95 Å. In the thirty-ninth C site, C(39) is bonded in a linear geometry to one C(33) and one C(36) atom. In the fortieth C site, C(40) is bonded in a trigonal planar geometry to one Si(1), 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(25) atom. The C(41)-C(42) bond length is 1.39 Å. The C(41)-H(25) bond length is 0.95 Å. In the forty-second C site, C(42) is bonded in a distorted trigonal planar geometry to one C(41), one C(43), and one H(26) atom. The C(42)-C(43) bond length is 1.39 Å. The C(42)-H(26) bond length is 0.95 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(46) atom. The C(43)-C(44) bond length is 1.39 Å. The C(43)-C(46) bond length is 1.45 Å. In the forty-fourth C site, C(44) is bonded in a distorted trigonal planar geometry to one C(43), one C(45), and one H(27) atom. The C(44)-C(45) bond length is 1.39 Å. The C(44)-H(27) bond length is 0.95 Å. In the forty-fifth C site, C(45) is bonded in a distorted single-bond geometry to one C(40), one C(44), and one H(28) atom. The C(45)-H(28) bond length is 0.95 Å. In the forty-sixth C site, C(46) is bonded in a linear geometry to one C(43) and one C(52) atom. The C(46)-C(52) bond length is 1.18 Å. In the forty-seventh C site, C(47) is bonded in a distorted bent 120 degrees geometry to one C(48), one N(4), and one H(29) atom. The C(47)-C(48) bond length is 1.41 Å. The C(47)-N(4) bond length is 1.30 Å. The C(47)-H(29) 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(30) atom. The C(48)-C(49) bond length is 1.41 Å. The C(48)-H(30) bond length is 0.95 Å. In the forty-ninth C site, C(49) is bonded in a trigonal planar geometry to one C(48), one C(50), and one C(52) atom. The C(49)-C(50) bond length is 1.39 Å. The C(49)-C(52) bond length is 1.50 Å. In the fiftieth C site, C(50) is bonded in a bent 120 degrees geometry to one C(49) and one C(51) atom. The C(50)-C(51) bond length is 1.42 Å. In the fifty-first C site, C(51) is bonded in a distorted bent 120 degrees geometry to one C(50), one N(4), and one H(31) atom. The C(51)-N(4) bond length is 1.35 Å. The C(51)-H(31) bond length is 0.95 Å. In the fifty-second C site, C(52) is bonded in a linear geometry to one C(46) and one C(49) atom. 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(12), and one C(8) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(1), one C(21), and one C(25) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cu(1), one C(34), and one C(38) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Cu(1), one C(47), and one C(51) atom. There are thirty-one 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(8) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(9) 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(18) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(19) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(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(24) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(25) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(28) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(29) atom. In the nineteenth H site, H(19) is bonded in a single-bond geometry to one C(31) atom. In the twentieth H site, H(20) is bonded in a single-bond geometry to one C(32) atom. In the twenty-first H site, H(21) is bonded in a single-bond geometry to one C(34) atom. In the twenty-second H site, H(22) is bonded in a single-bond geometry to one C(35) atom. In the twenty-third H site, H(23) is bonded in a single-bond geometry to one C(37) atom. In the twenty-fourth H site, H(24) is bonded in a single-bond geometry to one C(38) atom. In the twenty-fifth H site, H(25) is bonded in a single-bond geometry to one C(41) atom. In the twenty-sixth H site, H(26) is bonded in a single-bond geometry to one C(42) atom. In the twenty-seventh H site, H(27) is bonded in a single-bond geometry to one C(44) atom. In the twenty-eighth H site, H(28) is bonded in a single-bond geometry to one C(45) atom. In the twenty-ninth H site, H(29) is bonded in a single-bond geometry to one C(47) atom. In the thirtieth H site, H(30) is bonded in a single-bond geometry to one C(48) atom. In the thirty-first H site, H(31) is bonded in a single-bond geometry to one C(51) atom. Linkers: 8 C(#Cc1ccc([Si](c2ccc(C#Cc3ccncc3)cc2)(c2ccc(C#Cc3ccncc3)cc2)c2ccc(C#Cc3ccncc3)cc2)cc1)c1[c]cncc1. Metal clusters: 8 [Cu]. The MOF has largest included sphere 15.74 A, density 0.36 g/cm3, surface area 5551.27 m2/g, accessible volume 2.44 cm3/g

EMIYEF_clean

Mo6CoC20H16(N4O3)3(CH)4 crystallizes in the triclinic P-1 space group. The structure consists of four 02329_fluka molecules inside a Mo6CoC20H16(N4O3)3 framework. In the Mo6CoC20H16(N4O3)3 framework, there are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 5-coordinate geometry to one N(2), one O(1), one O(2), one O(3), and one O(4) atom. The Mo(1)-N(2) bond length is 2.36 Å. The Mo(1)-O(1) bond length is 1.99 Å. The Mo(1)-O(2) bond length is 1.86 Å. The Mo(1)-O(3) bond length is 1.75 Å. The Mo(1)-O(4) bond length is 2.23 Å. In the second Mo site, Mo(2) is bonded in a 4-coordinate geometry to one N(1), one O(4), and two equivalent O(1) atoms. The Mo(2)-N(1) bond length is 2.58 Å. The Mo(2)-O(4) bond length is 1.88 Å. There is one shorter (1.99 Å) and one longer (2.22 Å) Mo(2)-O(1) bond length. In the third Mo site, Mo(3) is bonded in a distorted T-shaped geometry to one O(2), one O(4), and one O(5) atom. The Mo(3)-O(2) bond length is 1.99 Å. The Mo(3)-O(4) bond length is 2.20 Å. The Mo(3)-O(5) bond length is 1.89 Å. Co(1) is bonded in an octahedral geometry to two equivalent N(5), two equivalent N(6), and two equivalent O(3) atoms. Both Co(1)-N(5) bond lengths are 2.20 Å. Both Co(1)-N(6) bond lengths are 2.16 Å. Both Co(1)-O(3) bond lengths are 2.08 Å. There are ten inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one N(1), and one N(3) atom. The C(1)-C(2) bond length is 1.47 Å. The C(1)-N(1) bond length is 1.30 Å. The C(1)-N(3) bond length is 1.38 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 1.38 Å. The C(2)-C(6) bond length is 1.39 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(2), one N(5), and one H(1) atom. The C(3)-N(5) bond length is 1.34 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(2) atom. The C(4)-N(5) bond length is 1.33 Å. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(6) is bonded in a distorted single-bond geometry to one C(2) and one H(4) atom. The C(6)-H(4) bond length is 0.93 Å. In the sixth C site, C(7) is bonded in a distorted trigonal planar geometry to one C(8), one N(2), and one N(3) atom. The C(7)-C(8) bond length is 1.48 Å. The C(7)-N(2) bond length is 1.31 Å. The C(7)-N(3) bond length is 1.35 Å. In the seventh 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 1.39 Å. The C(8)-C(9) bond length is 1.39 Å. In the eighth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(8), one N(6), and one H(5) atom. The C(9)-N(6) bond length is 1.34 Å. The C(9)-H(5) bond length is 0.93 Å. In the ninth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(6) atom. The C(10)-N(6) bond length is 1.33 Å. The C(10)-H(6) bond length is 0.93 Å. In the tenth C site, C(12) is bonded in a distorted single-bond geometry to one C(8) and one H(8) atom. The C(12)-H(8) bond length is 0.93 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Mo(2), one C(1), 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 Mo(1), one C(7), and one N(1) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one C(1), one C(7), and one N(4) atom. The N(3)-N(4) bond length is 1.41 Å. In the fourth N site, N(4) is bonded in a bent 120 degrees geometry to one N(3) and two equivalent H(9,10) atoms. Both N(4)-H(9,10) bond lengths are 0.86 Å. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Co(1), one C(3), and one C(4) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Co(1), one C(10), and one C(9) atom. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(5) 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(10) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(12) atom. In the seventh H site, H(9,10) is bonded in a single-bond geometry to one N(4) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Mo(1) and two equivalent Mo(2) atoms. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Mo(1) and one Mo(3) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mo(1) and one Co(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Mo(1), one Mo(2), and one Mo(3) atom. In the fifth O site, O(5) is bonded in a linear geometry to two equivalent Mo(3) atoms. Linkers: 2 Nn1c(-c2cccnc2)nnc1-c1cccnc1. Metal clusters: 1 [Co] ,6 [Mo]. The MOF has largest included sphere 4.02 A, density 2.00 g/cm3, surface area 2652.33 m2/g, accessible volume 0.17 cm3/g

GAFRUD_clean

Cu2C22NH11O8 crystallizes in the hexagonal P6_3/mmc space group. Cu(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Cu(1)-O(1) bond lengths are 1.96 Å. Both Cu(1)-O(2) bond lengths are 1.95 Å. There are nine inequivalent C sites. In the first C site, C(8) is bonded in a distorted trigonal planar geometry to two equivalent C(6) and one N(1) atom. Both C(8)-C(6) bond lengths are 1.39 Å. The C(8)-N(1) bond length is 1.36 Å. In the second C site, C(9) is bonded in a distorted trigonal planar geometry to two equivalent C(7) and one H(5) atom. Both C(9)-C(7) bond lengths are 1.39 Å. The C(9)-H(5) bond length is 0.95 Å. In the third C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(4) atom. The C(1)-C(2) bond length is 1.49 Å. The C(1)-C(3) bond length is 1.39 Å. The C(1)-C(4) bond length is 1.39 Å. In the fourth C site, C(2) is bonded in a bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(2)-O(1) bond length is 1.26 Å. The C(2)-O(2) bond length is 1.26 Å. In the fifth C site, C(3) is bonded in a distorted single-bond geometry to one C(1), one C(5), and one H(1) atom. The C(3)-C(5) bond length is 1.38 Å. The C(3)-H(1) bond length is 0.95 Å. In the sixth C site, C(4) is bonded in a distorted single-bond geometry to two equivalent C(1) and one H(2) atom. The C(4)-H(2) bond length is 0.95 Å. In the seventh C site, C(5) is bonded in a trigonal planar geometry to one C(6) and two equivalent C(3) atoms. The C(5)-C(6) bond length is 1.50 Å. In the eighth C site, C(6) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(8) atom. The C(6)-C(7) bond length is 1.38 Å. In the ninth C site, C(7) is bonded in a distorted single-bond geometry to one C(6), one C(9), and one H(4) atom. The C(7)-H(4) bond length is 0.95 Å. N(1) is bonded in a trigonal planar geometry to one C(8) and two equivalent H(3) atoms. Both N(1)-H(3) bond lengths are 0.88 Å. There are five inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(3) is bonded in a single-bond geometry to one N(1) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, 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(2) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(2) atom. In the second O site, O(1) is bonded in a distorted single-bond geometry to one Cu(1) and one C(2) atom. Linkers: 6 Nc1c(-c2cc(C([O])=O)cc(C([O])=O)c2)cccc1-c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 6 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: ssa. The MOF has largest included sphere 10.61 A, density 0.77 g/cm3, surface area 3823.37 m2/g, accessible volume 0.82 cm3/g

IXEJOL_clean

Mo8Co8C10P12N5H22O56(C3H2)5 is Indium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight 2,3-dimethyl-1,3-butadiene molecules; four propylene molecules; and two Mo8Co8C10P12N5H22O56 clusters. In each Mo8Co8C10P12N5H22O56 cluster, there are eight inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form distorted MoO5 square pyramids that share a cornercorner with one Co(2)O5 square pyramid, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one Co(1)NO4 trigonal bipyramid, and an edgeedge with one Mo(2)O5 square pyramid. The Mo(1)-O(1) bond length is 1.96 Å. The Mo(1)-O(2) bond length is 2.08 Å. The Mo(1)-O(3) bond length is 1.94 Å. The Mo(1)-O(4) bond length is 2.08 Å. The Mo(1)-O(5) bond length is 2.20 Å. In the second Mo site, Mo(2) is bonded to one O(1), one O(3), one O(6), one O(7), and one O(8) atom to form distorted MoO5 square pyramids that share a cornercorner with one Mo(3)O5 square pyramid, a cornercorner with one Co(2)O5 square pyramid, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one Co(1)NO4 trigonal bipyramid, and an edgeedge with one Mo(1)O5 square pyramid. The Mo(2)-O(1) bond length is 1.93 Å. The Mo(2)-O(3) bond length is 1.95 Å. The Mo(2)-O(6) bond length is 2.45 Å. The Mo(2)-O(7) bond length is 2.01 Å. The Mo(2)-O(8) bond length is 2.06 Å. In the third Mo site, Mo(3) is bonded to one O(21), one O(22), one O(23), one O(24), and one O(6) atom to form distorted MoO5 square pyramids that share a cornercorner with one Mo(2)O5 square pyramid, a cornercorner with one Co(6)O5 square pyramid, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one Co(4)NO4 trigonal bipyramid, and an edgeedge with one Mo(4)O5 square pyramid. The Mo(3)-O(21) bond length is 2.04 Å. The Mo(3)-O(22) bond length is 1.93 Å. The Mo(3)-O(23) bond length is 1.92 Å. The Mo(3)-O(24) bond length is 2.07 Å. The Mo(3)-O(6) bond length is 2.40 Å. In the fourth Mo site, Mo(4) is bonded to one O(20), one O(22), one O(23), one O(27), and one O(28) atom to form MoO5 square pyramids that share a cornercorner with one Co(6)O5 square pyramid, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(8)O4 tetrahedra, a cornercorner with one P(9)O4 tetrahedra, a cornercorner with one Co(4)NO4 trigonal bipyramid, and an edgeedge with one Mo(3)O5 square pyramid. The Mo(4)-O(20) bond length is 2.20 Å. The Mo(4)-O(22) bond length is 1.96 Å. The Mo(4)-O(23) bond length is 1.96 Å. The Mo(4)-O(27) bond length is 2.05 Å. The Mo(4)-O(28) bond length is 2.06 Å. In the fifth Mo site, Mo(5) is bonded to one O(12), one O(29), one O(36), one O(37), and one O(38) atom to form MoO5 square pyramids that share a cornercorner with one Co(3)NO5 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(10)O4 tetrahedra, a cornercorner with one P(8)O4 tetrahedra, a cornercorner with one Co(8)NO4 trigonal bipyramid, and an edgeedge with one Mo(7)O5 square pyramid. The corner-sharing octahedral tilt angles are 41°. The Mo(5)-O(12) bond length is 2.07 Å. The Mo(5)-O(29) bond length is 1.96 Å. The Mo(5)-O(36) bond length is 2.06 Å. The Mo(5)-O(37) bond length is 2.14 Å. The Mo(5)-O(38) bond length is 1.96 Å. In the sixth Mo site, Mo(6) is bonded to one O(18), one O(39), one O(45), one O(46), and one O(47) atom to form MoO5 square pyramids that share a cornercorner with one Co(7)NO5 octahedra, a cornercorner with one P(10)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(9)O4 tetrahedra, and an edgeedge with one Mo(8)O5 square pyramid. The corner-sharing octahedral tilt angles are 39°. The Mo(6)-O(18) bond length is 2.09 Å. The Mo(6)-O(39) bond length is 1.93 Å. The Mo(6)-O(45) bond length is 1.98 Å. The Mo(6)-O(46) bond length is 2.02 Å. The Mo(6)-O(47) bond length is 2.20 Å. In the seventh Mo site, Mo(7) is bonded to one O(29), one O(38), one O(48), one O(49), and one O(50) atom to form distorted MoO5 square pyramids that share a cornercorner with one Co(3)NO5 octahedra, a cornercorner with one Mo(8)O5 square pyramid, a cornercorner with one P(10)O4 tetrahedra, a cornercorner with one P(11)O4 tetrahedra, a cornercorner with one P(12)O4 tetrahedra, a cornercorner with one Co(8)NO4 trigonal bipyramid, and an edgeedge with one Mo(5)O5 square pyramid. The corner-sharing octahedral tilt angles are 48°. The Mo(7)-O(29) bond length is 1.94 Å. The Mo(7)-O(38) bond length is 1.95 Å. The Mo(7)-O(48) bond length is 2.03 Å. The Mo(7)-O(49) bond length is 2.39 Å. The Mo(7)-O(50) bond length is 2.09 Å. In the eighth Mo site, Mo(8) is bonded to one O(39), one O(45), one O(49), one O(51), and one O(52) atom to form distorted MoO5 square pyramids that share a cornercorner with one Co(7)NO5 octahedra, a cornercorner with one Mo(7)O5 square pyramid, a cornercorner with one P(10)O4 tetrahedra, a cornercorner with one P(11)O4 tetrahedra, a cornercorner with one P(12)O4 tetrahedra, and an edgeedge with one Mo(6)O5 square pyramid. The corner-sharing octahedral tilt angles are 49°. The Mo(8)-O(39) bond length is 1.94 Å. The Mo(8)-O(45) bond length is 1.93 Å. The Mo(8)-O(49) bond length is 2.42 Å. The Mo(8)-O(51) bond length is 2.05 Å. The Mo(8)-O(52) bond length is 2.06 Å. There are eight inequivalent Co sites. In the first Co site, Co(1) is bonded to one N(1), one O(1), one O(10), one O(11), and one O(9) atom to form CoNO4 trigonal bipyramids that share a cornercorner with one Mo(1)O5 square pyramid, a cornercorner with one Mo(2)O5 square pyramid, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, a cornercorner with one Co(4)NO4 trigonal bipyramid, and an edgeedge with one Co(3)NO5 octahedra. The Co(1)-N(1) bond length is 2.16 Å. The Co(1)-O(1) bond length is 2.01 Å. The Co(1)-O(10) bond length is 2.11 Å. The Co(1)-O(11) bond length is 2.05 Å. The Co(1)-O(9) bond length is 2.08 Å. In the second Co site, Co(2) is bonded to one O(14), one O(15), one O(16), one O(17), and one O(3) atom to form CoO5 square pyramids that share a cornercorner with one Mo(1)O5 square pyramid, a cornercorner with one Mo(2)O5 square pyramid, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(7)O4 tetrahedra, and an edgeedge with one Co(6)O5 square pyramid. The Co(2)-O(14) bond length is 2.09 Å. The Co(2)-O(15) bond length is 2.17 Å. The Co(2)-O(16) bond length is 2.12 Å. The Co(2)-O(17) bond length is 2.17 Å. The Co(2)-O(3) bond length is 2.04 Å. In the third Co site, Co(3) is bonded to one N(2), one O(11), one O(29), one O(30), one O(31), and one O(9) atom to form CoNO5 octahedra that share a cornercorner with one Mo(5)O5 square pyramid, a cornercorner with one Mo(7)O5 square pyramid, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(10)O4 tetrahedra, a cornercorner with one P(11)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, an edgeedge with one Co(7)NO5 octahedra, and an edgeedge with one Co(1)NO4 trigonal bipyramid. The Co(3)-N(2) bond length is 2.13 Å. The Co(3)-O(11) bond length is 2.07 Å. The Co(3)-O(29) bond length is 2.02 Å. The Co(3)-O(30) bond length is 2.23 Å. The Co(3)-O(31) bond length is 2.24 Å. The Co(3)-O(9) bond length is 2.15 Å. In the fourth Co site, Co(4) is bonded to one N(3), one O(10), one O(23), one O(32), and one O(33) atom to form CoNO4 trigonal bipyramids that share a cornercorner with one Mo(3)O5 square pyramid, a cornercorner with one Mo(4)O5 square pyramid, a cornercorner with one P(5)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, a cornercorner with one P(9)O4 tetrahedra, a cornercorner with one Co(1)NO4 trigonal bipyramid, and an edgeedge with one Co(7)NO5 octahedra. The Co(4)-N(3) bond length is 2.14 Å. The Co(4)-O(10) bond length is 2.09 Å. The Co(4)-O(23) bond length is 2.03 Å. The Co(4)-O(32) bond length is 2.08 Å. The Co(4)-O(33) bond length is 2.09 Å. In the fifth Co site, Co(5) is bonded in a rectangular see-saw-like geometry to one O(14), one O(16), one O(39), and one O(40) atom. The Co(5)-O(14) bond length is 2.09 Å. The Co(5)-O(16) bond length is 2.03 Å. The Co(5)-O(39) bond length is 2.04 Å. The Co(5)-O(40) bond length is 2.10 Å. In the sixth Co site, Co(6) is bonded to one O(15), one O(17), one O(22), one O(41), and one O(42) atom to form CoO5 square pyramids that share a cornercorner with one Mo(3)O5 square pyramid, a cornercorner with one Mo(4)O5 square pyramid, a cornercorner with one P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, a cornercorner with one P(7)O4 tetrahedra, a cornercorner with one P(8)O4 tetrahedra, an edgeedge with one Co(2)O5 square pyramid, and an edgeedge with one Co(8)NO4 trigonal bipyramid. The Co(6)-O(15) bond length is 2.27 Å. The Co(6)-O(17) bond length is 2.24 Å. The Co(6)-O(22) bond length is 2.07 Å. The Co(6)-O(41) bond length is 2.09 Å. The Co(6)-O(42) bond length is 2.18 Å. In the seventh Co site, Co(7) is bonded to one N(4), one O(30), one O(31), one O(32), one O(33), and one O(45) atom to form CoNO5 octahedra that share a cornercorner with one Mo(6)O5 square pyramid, a cornercorner with one Mo(8)O5 square pyramid, a cornercorner with one P(10)O4 tetrahedra, a cornercorner with one P(11)O4 tetrahedra, a cornercorner with one P(6)O4 tetrahedra, a cornercorner with one P(9)O4 tetrahedra, an edgeedge with one Co(3)NO5 octahedra, and an edgeedge with one Co(4)NO4 trigonal bipyramid. The Co(7)-N(4) bond length is 2.14 Å. The Co(7)-O(30) bond length is 2.20 Å. The Co(7)-O(31) bond length is 2.26 Å. The Co(7)-O(32) bond length is 2.18 Å. The Co(7)-O(33) bond length is 2.07 Å. The Co(7)-O(45) bond length is 2.01 Å. In the eighth Co site, Co(8) is bonded to one N(5), one O(38), one O(40), one O(41), and one O(42) atom to form CoNO4 trigonal bipyramids that share a cornercorner with one Mo(5)O5 square pyramid, a cornercorner with one Mo(7)O5 square pyramid, a cornercorner with one P(12)O4 tetrahedra, a cornercorner with one P(7)O4 tetrahedra, a cornercorner with one P(8)O4 tetrahedra, and an edgeedge with one Co(6)O5 square pyramid. The Co(8)-N(5) bond length is 2.11 Å. The Co(8)-O(38) bond length is 2.03 Å. The Co(8)-O(40) bond length is 2.08 Å. The Co(8)-O(41) bond length is 2.10 Å. The Co(8)-O(42) bond length is 2.07 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(2) and one H(8) atom. The C(1)-N(2) bond length is 1.30 Å. The C(1)-H(8) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(9) atom. The C(2)-N(2) bond length is 1.37 Å. The C(2)-H(9) bond length is 0.93 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(10) atom. The C(3)-N(3) bond length is 1.35 Å. The C(3)-H(10) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(11) atom. The C(4)-N(3) bond length is 1.36 Å. The C(4)-H(11) bond length is 0.94 Å. In the fifth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(20) atom. The C(11)-N(5) bond length is 1.36 Å. The C(11)-H(20) bond length is 0.93 Å. In the sixth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(21) atom. The C(12)-N(5) bond length is 1.35 Å. The C(12)-H(21) bond length is 0.93 Å. In the seventh C site, C(22) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(28) atom. The C(22)-N(4) bond length is 1.32 Å. The C(22)-H(28) bond length is 0.93 Å. In the eighth C site, C(23) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(29) atom. The C(23)-N(4) bond length is 1.34 Å. The C(23)-H(29) bond length is 0.92 Å. In the ninth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(30) atom. The C(24)-N(1) bond length is 1.33 Å. The C(24)-H(30) bond length is 0.93 Å. In the tenth C site, C(25) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(31) atom. The C(25)-N(1) bond length is 1.30 Å. The C(25)-H(31) bond length is 0.93 Å. There are twelve inequivalent P sites. In the first P site, P(1) is bonded to one O(12), one O(13), one O(2), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Co(3)NO5 octahedra, a cornercorner with one Mo(1)O5 square pyramid, a cornercorner with one Mo(5)O5 square pyramid, and a cornercorner with one Co(1)NO4 trigonal bipyramid. The corner-sharing octahedral tilt angles are 48°. The P(1)-O(12) bond length is 1.49 Å. The P(1)-O(13) bond length is 1.57 Å. The P(1)-O(2) bond length is 1.51 Å. The P(1)-O(9) bond length is 1.54 Å. In the second P site, P(2) is bonded to one O(14), one O(18), one O(19), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one Mo(1)O5 square pyramid, a cornercorner with one Mo(6)O5 square pyramid, and a cornercorner with one Co(2)O5 square pyramid. The P(2)-O(14) bond length is 1.55 Å. The P(2)-O(18) bond length is 1.51 Å. The P(2)-O(19) bond length is 1.54 Å. The P(2)-O(4) bond length is 1.52 Å. In the third P site, P(3) is bonded to one O(15), one O(20), one O(5), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Mo(1)O5 square pyramid, a cornercorner with one Mo(2)O5 square pyramid, a cornercorner with one Mo(3)O5 square pyramid, a cornercorner with one Mo(4)O5 square pyramid, a cornercorner with one Co(2)O5 square pyramid, and a cornercorner with one Co(6)O5 square pyramid. The P(3)-O(15) bond length is 1.60 Å. The P(3)-O(20) bond length is 1.53 Å. The P(3)-O(5) bond length is 1.52 Å. The P(3)-O(6) bond length is 1.58 Å. In the fourth P site, P(4) is bonded to one O(17), one O(21), one O(25), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Mo(2)O5 square pyramid, a cornercorner with one Mo(3)O5 square pyramid, a cornercorner with one Co(2)O5 square pyramid, and a cornercorner with one Co(6)O5 square pyramid. The P(4)-O(17) bond length is 1.56 Å. The P(4)-O(21) bond length is 1.54 Å. The P(4)-O(25) bond length is 1.51 Å. The P(4)-O(7) bond length is 1.53 Å. In the fifth P site, P(5) is bonded to one O(10), one O(24), one O(26), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Mo(2)O5 square pyramid, a cornercorner with one Mo(3)O5 square pyramid, a cornercorner with one Co(1)NO4 trigonal bipyramid, and a cornercorner with one Co(4)NO4 trigonal bipyramid. The P(5)-O(10) bond length is 1.50 Å. The P(5)-O(24) bond length is 1.54 Å. The P(5)-O(26) bond length is 1.58 Å. The P(5)-O(8) bond length is 1.54 Å. In the sixth P site, P(6) is bonded to one O(11), one O(33), one O(34), and one O(35) atom to form PO4 tetrahedra that share a cornercorner with one Co(3)NO5 octahedra, a cornercorner with one Co(7)NO5 octahedra, a cornercorner with one Co(1)NO4 trigonal bipyramid, and a cornercorner with one Co(4)NO4 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. The P(6)-O(11) bond length is 1.56 Å. The P(6)-O(33) bond length is 1.51 Å. The P(6)-O(34) bond length is 1.56 Å. The P(6)-O(35) bond length is 1.52 Å. In the seventh P site, P(7) is bonded to one O(16), one O(41), one O(43), and one O(44) atom to form PO4 tetrahedra that share a cornercorner with one Co(2)O5 square pyramid, a cornercorner with one Co(6)O5 square pyramid, and a cornercorner with one Co(8)NO4 trigonal bipyramid. The P(7)-O(16) bond length is 1.55 Å. The P(7)-O(41) bond length is 1.54 Å. The P(7)-O(43) bond length is 1.51 Å. The P(7)-O(44) bond length is 1.55 Å. In the eighth P site, P(8) is bonded to one O(27), one O(36), one O(42), and one O(53) atom to form PO4 tetrahedra that share a cornercorner with one Mo(4)O5 square pyramid, a cornercorner with one Mo(5)O5 square pyramid, a cornercorner with one Co(6)O5 square pyramid, and a cornercorner with one Co(8)NO4 trigonal bipyramid. The P(8)-O(27) bond length is 1.53 Å. The P(8)-O(36) bond length is 1.49 Å. The P(8)-O(42) bond length is 1.52 Å. The P(8)-O(53) bond length is 1.56 Å. In the ninth P site, P(9) is bonded to one O(28), one O(32), one O(46), and one O(54) atom to form PO4 tetrahedra that share a cornercorner with one Co(7)NO5 octahedra, a cornercorner with one Mo(4)O5 square pyramid, a cornercorner with one Mo(6)O5 square pyramid, and a cornercorner with one Co(4)NO4 trigonal bipyramid. The corner-sharing octahedral tilt angles are 46°. The P(9)-O(28) bond length is 1.54 Å. The P(9)-O(32) bond length is 1.53 Å. The P(9)-O(46) bond length is 1.53 Å. The P(9)-O(54) bond length is 1.53 Å. In the tenth P site, P(10) is bonded to one O(30), one O(37), one O(47), and one O(49) atom to form PO4 tetrahedra that share a cornercorner with one Co(3)NO5 octahedra, a cornercorner with one Co(7)NO5 octahedra, a cornercorner with one Mo(5)O5 square pyramid, a cornercorner with one Mo(6)O5 square pyramid, a cornercorner with one Mo(7)O5 square pyramid, and a cornercorner with one Mo(8)O5 square pyramid. The corner-sharing octahedral tilt angles range from 63-65°. The P(10)-O(30) bond length is 1.61 Å. The P(10)-O(37) bond length is 1.51 Å. The P(10)-O(47) bond length is 1.57 Å. The P(10)-O(49) bond length is 1.57 Å. In the eleventh P site, P(11) is bonded to one O(31), one O(48), one O(51), and one O(55) atom to form PO4 tetrahedra that share a cornercorner with one Co(3)NO5 octahedra, a cornercorner with one Co(7)NO5 octahedra, a cornercorner with one Mo(7)O5 square pyramid, and a cornercorner with one Mo(8)O5 square pyramid. The corner-sharing octahedral tilt angles range from 57-58°. The P(11)-O(31) bond length is 1.52 Å. The P(11)-O(48) bond length is 1.54 Å. The P(11)-O(51) bond length is 1.54 Å. The P(11)-O(55) bond length is 1.53 Å. In the twelfth P site, P(12) is bonded to one O(40), one O(50), one O(52), and one O(56) atom to form PO4 tetrahedra that share a cornercorner with one Mo(7)O5 square pyramid, a cornercorner with one Mo(8)O5 square pyramid, and a cornercorner with one Co(8)NO4 trigonal bipyramid. The P(12)-O(40) bond length is 1.53 Å. The P(12)-O(50) bond length is 1.54 Å. The P(12)-O(52) bond length is 1.54 Å. The P(12)-O(56) bond length is 1.52 Å. There are five inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Co(1), one C(24), and one C(25) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Co(3), one C(1), and one C(2) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Co(4), one C(3), and one C(4) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Co(7), one C(22), and one C(23) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Co(8), one C(11), and one C(12) atom. There are twenty-two 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(25) atom. The H(2)-O(25) bond length is 0.82 Å. In the third H site, H(3) is bonded in a distorted single-bond geometry to one O(26) atom. The H(3)-O(26) bond length is 0.82 Å. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(34) atom. The H(4)-O(34) bond length is 0.82 Å. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(35) atom. The H(5)-O(35) bond length is 0.82 Å. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(43) atom. The H(6)-O(43) bond length is 0.82 Å. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(44) atom. The H(7)-O(44) bond length is 0.82 Å. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(1) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(2) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(3) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(4) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one O(53) atom. The H(12)-O(53) bond length is 0.82 Å. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one O(54) atom. The H(13)-O(54) bond length is 0.82 Å. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one O(55) atom. The H(14)-O(55) bond length is 0.82 Å. In the fifteenth H site, H(19) is bonded in a single-bond geometry to one O(56) atom. The H(19)-O(56) bond length is 0.82 Å. In the sixteenth H site, H(20) is bonded in a single-bond geometry to one C(11) atom. In the seventeenth H site, H(21) is bonded in a single-bond geometry to one C(12) atom. In the eighteenth H site, H(28) is bonded in a single-bond geometry to one C(22) atom. In the nineteenth H site, H(29) is bonded in a single-bond geometry to one C(23) atom. In the twentieth H site, H(30) is bonded in a single-bond geometry to one C(24) atom. In the twenty-first H site, H(31) is bonded in a single-bond geometry to one C(25) atom. In the twenty-second H site, H(32) is bonded in a distorted single-bond geometry to one O(19) atom. The H(32)-O(19) bond length is 0.82 Å. There are fifty-six inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Mo(1), one Mo(2), and one Co(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Mo(1), one Mo(2), and one Co(2) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Mo(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Mo(1) and one P(3) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Mo(2), one Mo(3), and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one P(4) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Mo(2) and one P(5) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Co(1), one Co(3), and one P(1) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Co(1), one Co(4), and one P(5) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(3), and one P(6) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Mo(5) and one P(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 distorted trigonal planar geometry to one Co(2), one Co(5), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal non-coplanar geometry to one Co(2), one Co(6), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Co(2), one Co(5), and one P(7) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Co(2), one Co(6), and one P(4) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 150 degrees geometry to one Mo(6) and one P(2) atom. In the nineteenth O site, O(19) is bonded in a water-like geometry to one P(2) and one H(32) atom. In the twentieth O site, O(20) is bonded in a distorted bent 120 degrees geometry to one Mo(4) and one P(3) atom. In the twenty-first O site, O(21) is bonded in a distorted single-bond geometry to one Mo(3) and one P(4) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Mo(3), one Mo(4), and one Co(6) atom. In the twenty-third O site, O(23) is bonded in a distorted T-shaped geometry to one Mo(3), one Mo(4), and one Co(4) atom. In the twenty-fourth O site, O(24) is bonded in a distorted single-bond geometry to one Mo(3) and one P(5) atom. In the twenty-fifth O site, O(25) is bonded in a water-like geometry to one P(4) and one H(2) atom. In the twenty-sixth O site, O(26) is bonded in a water-like geometry to one P(5) and one H(3) atom. In the twenty-seventh O site, O(27) is bonded in a distorted bent 150 degrees geometry to one Mo(4) and one P(8) atom. In the twenty-eighth O site, O(28) is bonded in a distorted bent 150 degrees geometry to one Mo(4) and one P(9) atom. In the twenty-ninth O site, O(29) is bonded in a distorted T-shaped geometry to one Mo(5), one Mo(7), and one Co(3) atom. In the thirtieth O site, O(30) is bonded in a distorted trigonal non-coplanar geometry to one Co(3), one Co(7), and one P(10) atom. In the thirty-first O site, O(31) is bonded in a 3-coordinate geometry to one Co(3), one Co(7), and one P(11) atom. In the thirty-second O site, O(32) is bonded in a 3-coordinate geometry to one Co(4), one Co(7), and one P(9) atom. In the thirty-third O site, O(33) is bonded in a distorted trigonal planar geometry to one Co(4), one Co(7), and one P(6) atom. In the thirty-fourth O site, O(34) is bonded in a water-like geometry to one P(6) and one H(4) atom. In the thirty-fifth O site, O(35) is bonded in a distorted water-like geometry to one P(6) and one H(5) atom. In the thirty-sixth O site, O(36) is bonded in a distorted bent 150 degrees geometry to one Mo(5) and one P(8) atom. In the thirty-seventh O site, O(37) is bonded in a distorted bent 120 degrees geometry to one Mo(5) and one P(10) atom. In the thirty-eighth O site, O(38) is bonded in a distorted T-shaped geometry to one Mo(5), one Mo(7), and one Co(8) atom. In the thirty-ninth O site, O(39) is bonded in a distorted T-shaped geometry to one Mo(6), one Mo(8), and one Co(5) atom. In the fortieth O site, O(40) is bonded in a distorted trigonal planar geometry to one Co(5), one Co(8), and one P(12) atom. In the forty-first O site, O(41) is bonded in a 3-coordinate geometry to one Co(6), one Co(8), and one P(7) atom. In the forty-second O site, O(42) is bonded in a 3-coordinate geometry to one Co(6), one Co(8), and one P(8) atom. In the forty-third O site, O(43) is bonded in a water-like geometry to one P(7) and one H(6) atom. In the forty-fourth O site, O(44) is bonded in a water-like geometry to one P(7) and one H(7) atom. In the forty-fifth O site, O(45) is bonded in a distorted T-shaped geometry to one Mo(6), one Mo(8), and one Co(7) atom. In the forty-sixth O site, O(46) is bonded in a distorted bent 150 degrees geometry to one Mo(6) and one P(9) atom. In the forty-seventh O site, O(47) is bonded in a distorted bent 120 degrees geometry to one Mo(6) and one P(10) atom. In the forty-eighth O site, O(48) is bonded in a distorted single-bond geometry to one Mo(7) and one P(11) atom. In the forty-ninth O site, O(49) is bonded in a distorted single-bond geometry to one Mo(7), one Mo(8), and one P(10) atom. In the fiftieth O site, O(50) is bonded in a distorted single-bond geometry to one Mo(7) and one P(12) atom. In the fifty-first O site, O(51) is bonded in a distorted bent 150 degrees geometry to one Mo(8) and one P(11) atom. In the fifty-second O site, O(52) is bonded in a distorted single-bond geometry to one Mo(8) and one P(12) atom. In the fifty-third O site, O(53) is bonded in a water-like geometry to one P(8) and one H(12) atom. In the fifty-fourth O site, O(54) is bonded in a water-like geometry to one P(9) and one H(13) atom. In the fifty-fifth O site, O(55) is bonded in a water-like geometry to one P(11) and one H(14) atom. In the fifty-sixth O site, O(56) is bonded in a water-like geometry to one P(12) and one H(19) atom. Linkers: 8 c1cc(-c2ccncc2)ccn1. Metal clusters: 2 O[P](O)(O[Co])O[Co].O[P](O)(O[Co])O[Co].O[P]1(O)O[Co]O[P@@]2(O)O[Mo]3456O[P@@]7(O)O[Co]8O[P@@]9(O)O[Mo]3(O[P@@]3(O)O[Co]O[P@@]%10(O)O[Mo]%11%12%13%14O[P@@]%15(O)O[Co]%16O[P@]%17(O)O[Mo]%18%19%20O[P@]%21(O)O[Co]O[P@]%22(O)O[Mo]%23%24%25(O7)O[P@@]7%26O[Co]O[P](O)(O)O[Co]O[P@](O)(O[Mo]%18(O%15)(O[P@]%15(O%16)O[Mo]%16%18(O%21)(O%17)O[Mo]%16(O[P@@]%16(O)O[Co](N%17[CH]C=[C]C=C%17)O[P@@]%17(O)O[Mo]%11(O[P@@](O)(O[Co])O[Mo]%11%21%27(O%17)O[P@@](O[Co]O1)(O%12)O[Mo]%11(O2)(O%16)(O%21)O%27)(O%13)O%14)(O%22)(O%15)O%18)(O%19)O%20)O[Mo]12%11(O[P@@](O)(O[Co](N%12[CH]C=[C]C=C%12)O[P@]%12(O)O[Mo]%23(O[P@](O)(O[Co])O[Mo]1(O%12)(O7)(O2)O%11)(O%24)O%25)O[Mo]127(O%10)O[P@@](O8)(O4)O[Mo]1(O9)(O3)(O2)O7)O%26)(O5)O6. The MOF has largest included sphere 5.48 A, density 1.81 g/cm3, surface area 2273.10 m2/g, accessible volume 0.30 cm3/g

ADUWIH_clean

ZnC8H4O4(CH)4(C3H2O)2 crystallizes in the cubic Pn-3 space group. The structure is zero-dimensional and consists of forty-eight 02329_fluka molecules; four 1,2,3,4,5,6-hexakis(methoxymethyl)benzene molecules; and four ZnC8H4O4 clusters. In each ZnC8H4O4 cluster, there are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. All Zn(1)-O(2) bond lengths are 1.92 Å. In the second Zn site, Zn(2) is bonded in an octahedral geometry to six equivalent O(1) atoms. All Zn(2)-O(1) bond lengths are 2.08 Å. There are four inequivalent C sites. In the first C site, C(6) is bonded in a distorted single-bond geometry to one C(1) and one H(4) atom. The C(6)-C(1) bond length is 1.39 Å. The C(6)-H(4) bond length is 0.93 Å. In the second 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)-C(1) bond length is 1.50 Å. The C(7)-O(1) bond length is 1.24 Å. The C(7)-O(2) bond length is 1.27 Å. In the third 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 1.35 Å. In the fourth 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. 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(4) is bonded in a single-bond geometry to one C(6) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zn(2) and one C(7) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Zn(1) and one C(7) atom. Linkers: 5 [O]C(=O)c1cccc(OCc2c(COc3cccc(C([O])=O)c3)c(COc3cccc(C([O])=O)c3)c(COc3cccc(C([O])=O)c3)c(COc3cccc(C([O])=O)c3)c2COc2cccc(C([O])=O)c2)c1. Metal clusters: 4 [C]1O[Zn]2O[C]O[Zn]34(O1)(O[C]O2)O[C]O[Zn](O[C]O3)O[C]O4. RCSR code: pcu. The MOF has largest included sphere 9.28 A, density 0.72 g/cm3, surface area 4374.88 m2/g, accessible volume 1.00 cm3/g

UDANEV_clean

In4C15H3(NO2)6 crystallizes in the cubic I4_132 space group. There are two inequivalent In sites. In the first In site, In(1) is bonded in a 4-coordinate geometry to two equivalent N(1) and two equivalent O(2) atoms. Both In(1)-N(1) bond lengths are 2.13 Å. Both In(1)-O(2) bond lengths are 2.34 Å. In the second In site, In(2) is bonded in an octahedral geometry to six equivalent O(1) atoms. All In(2)-O(1) bond lengths are 2.04 Å. There are three inequivalent C sites. In the first C site, C(3) is bonded in a trigonal planar geometry to two equivalent N(1) and one H(1) atom. Both C(3)-N(1) bond lengths are 1.34 Å. The C(3)-H(1) bond length is 0.93 Å. In the second C site, C(1) is bonded in a 3-coordinate geometry to one C(1), one C(2), and one N(1) atom. The C(1)-C(1) bond length is 1.40 Å. The C(1)-C(2) bond length is 1.54 Å. The C(1)-N(1) bond length is 1.39 Å. In the third C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(2)-O(1) bond length is 1.28 Å. The C(2)-O(2) bond length is 1.21 Å. N(1) is bonded in a 3-coordinate geometry to one In(1), one C(1), and one C(3) atom. H(1) is bonded in a single-bond geometry to one C(3) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one In(2) and one C(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one In(1) and one C(2) atom. Linkers: 24 [O]C(=O)[C]1N=CN=C1C([O])=O. Metal clusters: 32 [In]. The MOF has largest included sphere 13.80 A, density 0.78 g/cm3, surface area 2511.16 m2/g, accessible volume 0.98 cm3/g

XEHSIN_clean

Mg(HCOO)2 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Mg sites. In the first Mg site, Mg(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 MgO6 octahedra. The corner-sharing octahedral tilt angles range from 64-65°. The Mg(1)-O(1) bond length is 2.08 Å. The Mg(1)-O(11) bond length is 2.08 Å. The Mg(1)-O(3) bond length is 2.09 Å. The Mg(1)-O(5) bond length is 2.07 Å. The Mg(1)-O(7) bond length is 2.09 Å. The Mg(1)-O(9) bond length is 2.06 Å. In the second Mg site, Mg(2) is bonded to one O(1), one O(11), one O(3), one O(6), one O(7), and one O(8) atom to form edge-sharing MgO6 octahedra. The Mg(2)-O(1) bond length is 2.05 Å. The Mg(2)-O(11) bond length is 2.11 Å. The Mg(2)-O(3) bond length is 2.07 Å. The Mg(2)-O(6) bond length is 2.02 Å. The Mg(2)-O(7) bond length is 2.09 Å. The Mg(2)-O(8) bond length is 2.02 Å. In the third Mg site, Mg(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(9) atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 64°. Both Mg(3)-O(2) bond lengths are 2.05 Å. Both Mg(3)-O(4) bond lengths are 2.04 Å. Both Mg(3)-O(9) bond lengths are 2.11 Å. In the fourth Mg site, Mg(4) is bonded to two equivalent O(10), two equivalent O(12), and two equivalent O(5) atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 65°. Both Mg(4)-O(10) bond lengths are 2.04 Å. Both Mg(4)-O(12) bond lengths are 2.05 Å. Both Mg(4)-O(5) bond lengths are 2.11 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 1.23 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 1.28 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 1.23 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 0.95 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 0.95 Å. The C(5)-O(10) bond length is 1.23 Å. The C(5)-O(9) bond length is 1.28 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one H(6), one O(11), and one O(12) atom. The C(6)-H(6) bond length is 0.95 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 Mg(1), one Mg(2), and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Mg(3) and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mg(2), and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Mg(3) and one C(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mg(1), one Mg(4), and one C(3) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Mg(2) and one C(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mg(2), and one C(4) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Mg(2) and one C(4) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Mg(1), one Mg(3), and one C(5) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Mg(4) and one C(5) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mg(2), and one C(6) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Mg(4) and one C(6) atom. Linkers: 24 [O]C=O. Metal clusters: 12 [Mg]. The MOF has largest included sphere 4.81 A, density 1.41 g/cm3, surface area 3484.26 m2/g, accessible volume 0.35 cm3/g

HUXWAY_clean

Tb2Cu3H24(C4O5)6 crystallizes in the hexagonal P6/mcc space group. Tb(1) is bonded in a 9-coordinate geometry to three equivalent O(3) and six equivalent O(1) atoms. All Tb(1)-O(3) bond lengths are 2.47 Å. All Tb(1)-O(1) bond lengths are 2.39 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 1.95 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one O(1) and one O(2) atom. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.25 Å. In the second C site, C(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent H(1,2) and one O(3) atom. Both C(2)-H(1,2) bond lengths are 0.97 Å. The C(2)-O(3) bond length is 1.40 Å. H(1,2) is bonded in a single-bond geometry to one C(2) atom. There are three inequivalent O sites. In the first O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Tb(1) and two equivalent C(2) atoms. In the second O site, O(1) is bonded in a bent 120 degrees geometry to one Tb(1) and one C(1) atom. In the third O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(1) atom. Linkers: 12 [O]C(=O)COCC([O])=O. Metal clusters: 4 [Tb] ,6 [Cu]. The MOF has largest included sphere 8.33 A, density 1.53 g/cm3, surface area 3118.57 m2/g, accessible volume 0.35 cm3/g

MILROQ_clean

Cu9C74N13H62O12(CH)3 crystallizes in the tetragonal P4_2/nmc space group. The structure consists of eight propylene molecules inside a Cu9C74N13H62O12 framework. In each Cu9C74N13H62O12 framework, there are seven inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a linear geometry to one N(3) and one N(7) atom. The Cu(1)-N(3) bond length is 1.82 Å. The Cu(1)-N(7) bond length is 1.87 Å. In the second Cu site, Cu(2) is bonded in a linear geometry to one N(5) and one N(6) atom. The Cu(2)-N(5) bond length is 1.81 Å. The Cu(2)-N(6) bond length is 1.79 Å. In the third Cu site, Cu(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(4) and two equivalent O(5) atoms. Both Cu(3)-O(4) bond lengths are 2.00 Å. Both Cu(3)-O(5) bond lengths are 1.94 Å. In the fourth Cu site, Cu(4) is bonded in a linear geometry to one N(1) and one N(2) atom. The Cu(4)-N(1) bond length is 1.83 Å. The Cu(4)-N(2) bond length is 1.87 Å. In the fifth Cu site, Cu(5) is bonded in a distorted square pyramidal geometry to one N(4), two equivalent O(3), and two equivalent O(6) atoms. The Cu(5)-N(4) bond length is 2.19 Å. Both Cu(5)-O(3) bond lengths are 1.91 Å. Both Cu(5)-O(6) bond lengths are 1.91 Å. In the sixth Cu site, Cu(6) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(2) atoms. All Cu(6)-O(2) bond lengths are 1.96 Å. In the seventh Cu site, Cu(7) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. All Cu(7)-O(1) bond lengths are 1.98 Å. There are thirty-seven inequivalent C sites. In the first C site, C(1) is bonded in a 3-coordinate geometry to one C(22), one C(5), and one N(3) atom. The C(1)-C(22) bond length is 1.39 Å. The C(1)-C(5) bond length is 1.51 Å. The C(1)-N(3) bond length is 1.37 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(39), one C(6), and one N(2) atom. The C(2)-C(39) bond length is 1.51 Å. The C(2)-C(6) bond length is 1.36 Å. The C(2)-N(2) bond length is 1.34 Å. In the third C site, C(7) is bonded in a trigonal planar geometry to one C(10), one C(19), and one C(25) atom. The C(7)-C(10) bond length is 1.40 Å. The C(7)-C(19) bond length is 1.60 Å. The C(7)-C(25) bond length is 1.40 Å. In the fourth C site, C(3) is bonded in a distorted single-bond geometry to one C(35) and one H(18) atom. The C(3)-C(35) bond length is 1.39 Å. The C(3)-H(18) bond length is 0.95 Å. In the fifth C site, C(4) is bonded in a trigonal planar geometry to one C(29), one C(30), and one C(32) atom. The C(4)-C(29) bond length is 1.51 Å. The C(4)-C(30) bond length is 1.39 Å. The C(4)-C(32) bond length is 1.38 Å. In the sixth C site, C(5) is bonded in a trigonal non-coplanar geometry to one C(1), one H(10), one H(12), and one H(24) atom. The C(5)-H(10) bond length is 0.98 Å. The C(5)-H(12) bond length is 0.98 Å. The C(5)-H(24) bond length is 0.98 Å. In the seventh C site, C(8) is bonded in a trigonal non-coplanar geometry to one C(31), one H(15), one H(2), and one H(30) atom. The C(8)-C(31) bond length is 1.52 Å. The C(8)-H(15) bond length is 0.98 Å. The C(8)-H(2) bond length is 0.98 Å. The C(8)-H(30) bond length is 0.98 Å. In the eighth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(24), one C(26), and one H(20) atom. The C(16)-C(24) bond length is 1.38 Å. The C(16)-C(26) bond length is 1.40 Å. The C(16)-H(20) bond length is 0.95 Å. In the ninth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(32), one C(7), and one H(5) atom. The C(10)-C(32) bond length is 1.38 Å. The C(10)-H(5) bond length is 0.95 Å. In the tenth C site, C(15) is bonded in a trigonal non-coplanar geometry to one C(38), one H(13), one H(22), and one H(4) atom. The C(15)-C(38) bond length is 1.52 Å. The C(15)-H(13) bond length is 0.98 Å. The C(15)-H(22) bond length is 0.98 Å. The C(15)-H(4) bond length is 0.98 Å. In the eleventh C site, C(18) is bonded in a distorted trigonal planar geometry to one C(11), one C(22), and one N(5) atom. The C(18)-C(11) bond length is 1.53 Å. The C(18)-C(22) bond length is 1.37 Å. The C(18)-N(5) bond length is 1.37 Å. In the twelfth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(3), and one O(4) atom. The C(19)-O(3) bond length is 1.20 Å. The C(19)-O(4) bond length is 1.28 Å. In the thirteenth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one C(24), one O(1), and one O(2) atom. The C(20)-C(24) bond length is 1.46 Å. The C(20)-O(1) bond length is 1.31 Å. The C(20)-O(2) bond length is 1.16 Å. In the fourteenth C site, C(21) is bonded in a trigonal planar geometry to one C(22), one C(27), and one C(37) atom. The C(21)-C(22) bond length is 1.48 Å. The C(21)-C(27) bond length is 1.39 Å. The C(21)-C(37) bond length is 1.40 Å. In the fifteenth C site, C(22) is bonded in a trigonal planar geometry to one C(1), one C(18), and one C(21) atom. In the sixteenth C site, C(23) is bonded in a distorted trigonal planar geometry to one C(14), one C(29), and one N(6) atom. The C(23)-C(14) bond length is 1.50 Å. The C(23)-C(29) bond length is 1.36 Å. The C(23)-N(6) bond length is 1.36 Å. In the seventeenth C site, C(24) is bonded in a trigonal planar geometry to one C(16), one C(20), and one C(36) atom. The C(24)-C(36) bond length is 1.38 Å. In the eighteenth C site, C(25) is bonded in a distorted trigonal planar geometry to one C(30), one C(7), and one H(21) atom. The C(25)-C(30) bond length is 1.38 Å. The C(25)-H(21) bond length is 0.95 Å. In the nineteenth C site, C(26) is bonded in a distorted single-bond geometry to one C(16), one C(35), and one H(17) atom. The C(26)-C(35) bond length is 1.39 Å. The C(26)-H(17) bond length is 0.95 Å. In the twentieth C site, C(27) is bonded in a distorted single-bond geometry to one C(21), one C(33), and one H(3) atom. The C(27)-C(33) bond length is 1.39 Å. The C(27)-H(3) bond length is 0.95 Å. In the twenty-first C site, C(28) is bonded in a distorted single-bond geometry to one C(12) and one H(9) atom. The C(28)-C(12) bond length is 1.39 Å. The C(28)-H(9) bond length is 0.95 Å. In the twenty-second C site, C(29) is bonded in a trigonal planar geometry to one C(23), one C(31), and one C(4) atom. The C(29)-C(31) bond length is 1.38 Å. In the twenty-third C site, C(30) is bonded in a distorted single-bond geometry to one C(25), one C(4), and one H(25) atom. The C(30)-H(25) bond length is 0.95 Å. In the twenty-fourth C site, C(31) is bonded in a distorted trigonal planar geometry to one C(29), one C(8), and one N(1) atom. The C(31)-N(1) bond length is 1.35 Å. In the twenty-fifth C site, C(32) is bonded in a distorted single-bond geometry to one C(10), one C(4), and one H(31) atom. The C(32)-H(31) bond length is 0.95 Å. In the twenty-sixth C site, C(33) is bonded in a distorted trigonal planar geometry to one C(12), one C(27), and one H(7) atom. The C(33)-C(12) bond length is 1.39 Å. The C(33)-H(7) bond length is 0.95 Å. In the twenty-seventh C site, C(35) is bonded in a trigonal planar geometry to one C(26), one C(3), and one C(6) atom. The C(35)-C(6) bond length is 1.49 Å. In the twenty-eighth C site, C(36) is bonded in a distorted single-bond geometry to one C(24) and one H(26) atom. The C(36)-H(26) bond length is 0.95 Å. In the twenty-ninth C site, C(37) is bonded in a single-bond geometry to one C(21) and one H(11) atom. The C(37)-H(11) bond length is 0.95 Å. In the thirtieth C site, C(38) is bonded in a 3-coordinate geometry to one C(15), one C(6), and one N(7) atom. The C(38)-C(6) bond length is 1.35 Å. The C(38)-N(7) bond length is 1.36 Å. In the thirty-first C site, C(39) is bonded in a trigonal non-coplanar geometry to one C(2), one H(1), one H(16), and one H(23) atom. The C(39)-H(1) bond length is 0.98 Å. The C(39)-H(16) bond length is 0.98 Å. The C(39)-H(23) bond length is 0.98 Å. In the thirty-second C site, C(6) is bonded in a trigonal planar geometry to one C(2), one C(35), and one C(38) atom. In the thirty-third C site, C(9) is bonded in a bent 120 degrees geometry to one C(12), one O(5), and one O(6) atom. The C(9)-C(12) bond length is 1.45 Å. The C(9)-O(5) bond length is 1.24 Å. The C(9)-O(6) bond length is 1.22 Å. In the thirty-fourth C site, C(11) is bonded in a trigonal non-coplanar geometry to one C(18); one H(33); and two equivalent H(19,27) atoms. The C(11)-H(33) bond length is 0.98 Å. Both C(11)-H(19,27) bond lengths are 0.98 Å. In the thirty-fifth C site, C(12) is bonded in a trigonal planar geometry to one C(28), one C(33), and one C(9) atom. In the thirty-sixth C site, C(14) is bonded in a trigonal non-coplanar geometry to one C(23), one H(29), one H(6), and one H(8) atom. The C(14)-H(29) bond length is 0.98 Å. The C(14)-H(6) bond length is 0.98 Å. The C(14)-H(8) bond length is 0.98 Å. In the thirty-seventh C site, C(17) is bonded in a 2-coordinate geometry to one N(4) and one H(28) atom. The C(17)-N(4) bond length is 1.39 Å. The C(17)-H(28) bond length is 0.95 Å. There are seven inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Cu(4), one C(31), and one N(6) atom. The N(1)-N(6) bond length is 1.33 Å. In the second N site, N(2) is bonded in a 3-coordinate geometry to one Cu(4), one C(2), and one N(7) atom. The N(2)-N(7) bond length is 1.33 Å. In the third N site, N(3) is bonded in a 2-coordinate geometry to one Cu(1), one C(1), and one N(5) atom. The N(3)-N(5) bond length is 1.33 Å. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Cu(5) and two equivalent C(17) atoms. In the fifth N site, N(5) is bonded in a distorted trigonal planar geometry to one Cu(2), one C(18), and one N(3) atom. In the sixth N site, N(6) is bonded in a 3-coordinate geometry to one Cu(2), one C(23), and one N(1) atom. In the seventh N site, N(7) is bonded in a 3-coordinate geometry to one Cu(1), one C(38), and one N(2) atom. There are thirty inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(39) 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(27) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(15) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(10) 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(33) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(14) atom. In the ninth H site, H(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(5) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(37) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(5) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(15) atom. In the fourteenth H site, H(15) is bonded in a single-bond geometry to one C(8) atom. In the fifteenth H site, H(16) is bonded in a single-bond geometry to one C(39) atom. In the sixteenth H site, H(17) is bonded in a single-bond geometry to one C(26) atom. In the seventeenth H site, H(18) is bonded in a single-bond geometry to one C(3) atom. In the eighteenth H site, H(19,27) is bonded in a single-bond geometry to one C(11) atom. In the nineteenth H site, H(20) is bonded in a single-bond geometry to one C(16) atom. In the twentieth H site, H(21) is bonded in a single-bond geometry to one C(25) atom. In the twenty-first H site, H(22) is bonded in a single-bond geometry to one C(15) atom. In the twenty-second H site, H(23) is bonded in a single-bond geometry to one C(39) atom. In the twenty-third H site, H(24) is bonded in a single-bond geometry to one C(5) atom. In the twenty-fourth H site, H(25) is bonded in a single-bond geometry to one C(30) atom. In the twenty-fifth H site, H(26) is bonded in a single-bond geometry to one C(36) atom. In the twenty-sixth H site, H(28) is bonded in a single-bond geometry to one C(17) atom. In the twenty-seventh H site, H(29) is bonded in a single-bond geometry to one C(14) atom. In the twenty-eighth H site, H(30) is bonded in a single-bond geometry to one C(8) atom. In the twenty-ninth H site, H(31) is bonded in a single-bond geometry to one C(32) atom. In the thirtieth H site, H(33) 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 bent 120 degrees geometry to one Cu(7) and one C(20) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cu(6) and one C(20) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(5) and one C(19) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Cu(3) and one C(19) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Cu(3) and one C(9) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Cu(5) and one C(9) atom. Linkers: 19 CC1=N[N]C(C)=C1c1ccc(C([O])=O)cc1 ,22 C[C]1N=NC(C)=C1c1ccc(C([O])=O)cc1 ,7 CC1=NN=C(C)[C]1c1ccc(C([O])=O)cc1. Metal clusters: 16 N1=N\[Cu]/N=N\[Cu]/N=N\[Cu]/1 ,16 [Cu] ,4 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. The MOF has largest included sphere 19.72 A, density 0.60 g/cm3, surface area 4298.40 m2/g, accessible volume 1.28 cm3/g

JUSHIQ_clean

Ni3C22H12(NO7)2(C3H2)2 crystallizes in the monoclinic P2_1/c space group. The structure consists of two 2,3-dimethyl-1,3-butadiene molecules inside a Ni3C22H12(NO7)2 framework. In the Ni3C22H12(NO7)2 framework, there are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(4) atom. The Ni(1)-O(1) bond length is 2.02 Å. The Ni(1)-O(2) bond length is 2.09 Å. The Ni(1)-O(3) bond length is 2.07 Å. The Ni(1)-O(4) bond length is 2.01 Å. In the second Ni site, Ni(2) is bonded in an octahedral geometry to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms. Both Ni(2)-O(2) bond lengths are 2.17 Å. Both Ni(2)-O(5) bond lengths are 1.98 Å. Both Ni(2)-O(6) bond lengths are 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 C(2), one O(1), and one O(5) atom. The C(1)-C(2) bond length is 1.51 Å. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(5) 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(5), and one C(6) atom. The C(2)-C(5) bond length is 1.38 Å. The C(2)-C(6) bond length is 1.40 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(3)-N(1) bond length is 1.34 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(2) atom. The C(4)-N(1) bond length is 1.33 Å. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a single-bond geometry to one C(2), one C(9), and one H(3) atom. The C(5)-C(9) bond length is 1.39 Å. The C(5)-H(3) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(10), one C(2), and one H(4) atom. The C(6)-C(10) bond length is 1.39 Å. The C(6)-H(4) bond length is 0.93 Å. In the seventh C site, C(9) is bonded in a trigonal planar geometry to one C(12), one C(13), and one C(5) atom. The C(9)-C(12) bond length is 1.39 Å. The C(9)-C(13) bond length is 1.52 Å. In the eighth C site, C(10) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(6) atom. The C(10)-C(12) bond length is 1.40 Å. The C(10)-C(14) bond length is 1.50 Å. In the ninth C site, C(12) is bonded in a distorted single-bond geometry to one C(10), one C(9), and one H(7) atom. The C(12)-H(7) bond length is 0.93 Å. In the tenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(3), and one O(7) atom. The C(13)-O(3) bond length is 1.26 Å. The C(13)-O(7) bond length is 1.25 Å. In the eleventh C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(4), and one O(6) atom. The C(14)-O(4) bond length is 1.25 Å. The C(14)-O(6) bond length is 1.26 Å. N(1) is bonded in a trigonal planar geometry to one C(3), one C(4), and one O(2) atom. The N(1)-O(2) bond length is 1.38 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(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(7) is bonded in a single-bond geometry to one C(12) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one O(2) atom. The H(8)-O(2) bond length is 0.98 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ni(1), one Ni(2), one N(1), and one H(8) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(13) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one C(14) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Ni(2) and one C(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Ni(2) and one C(14) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one C(13) atom. Linkers: 3 ON1[CH]C=C(C2=C[CH]N(O)C=C2)C=C1 ,4 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 2 O=[C]O[Ni@]1(O)O[C]O[Ni]2(O[C]O[Ni@@](O)(O[C]=O)O[C]O2)O[C]O1. The MOF has largest included sphere 5.24 A, density 1.29 g/cm3, surface area 3533.13 m2/g, accessible volume 0.38 cm3/g

YOZYOD_clean

Zn3H14(C2O)16 crystallizes in the monoclinic C2/c space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a trigonal pyramidal geometry to one O(1), one O(3), one O(7), and one O(8) atom. The Zn(1)-O(1) bond length is 1.95 Å. The Zn(1)-O(3) bond length is 1.93 Å. The Zn(1)-O(7) bond length is 1.94 Å. The Zn(1)-O(8) bond length is 1.97 Å. In the second Zn site, Zn(2) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(4) atoms. Both Zn(2)-O(2) bond lengths are 2.05 Å. Both Zn(2)-O(4) bond lengths are 2.08 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 1.28 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 1.39 Å. The C(2)-C(7) bond length is 1.37 Å. In the third C site, C(3) is bonded in a single-bond geometry to one C(2), one C(4), and one H(2) atom. The C(3)-C(4) bond length is 1.41 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(9) atom. The C(4)-C(5) bond length is 1.41 Å. The C(4)-C(9) bond length is 1.49 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4), one C(6), and one H(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(6) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(8) atom. The C(6)-C(7) bond length is 1.39 Å. The C(6)-C(8) bond length is 1.50 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(2), one C(6), and one H(4) atom. The C(7)-H(4) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a bent 120 degrees geometry to one C(6), one O(7), and one O(8) atom. The C(8)-O(7) bond length is 1.25 Å. The C(8)-O(8) 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 1.39 Å. The C(9)-C(14) bond length is 1.38 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(11), one C(9), and one H(5) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-H(5) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(15) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-C(15) bond length is 1.51 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(11), one C(13), and one H(6) atom. The C(12)-C(13) bond length is 1.38 Å. The C(12)-H(6) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(16) atom. The C(13)-C(14) bond length is 1.38 Å. The C(13)-C(16) bond length is 1.49 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13), one C(9), and one H(7) atom. The C(14)-H(7) 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(11), one O(3), and one O(4) atom. The C(15)-O(3) bond length is 1.24 Å. The C(15)-O(4) bond length is 1.22 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(5), and one O(6) atom. The C(16)-O(5) bond length is 1.31 Å. The C(16)-O(6) bond length is 1.22 Å. There are seven 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 0.82 Å. 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(7) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(10) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(12) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(14) atom. There are eight inequivalent O sites. In the first O site, O(8) is bonded in a bent 150 degrees geometry to one Zn(1) and one C(8) atom. In the second O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(1) atom. In the third O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one C(1) atom. In the fourth O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(15) atom. In the fifth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Zn(2) and one C(15) atom. In the sixth O site, O(5) is bonded in a water-like geometry to one C(16) and one H(1) atom. In the seventh O site, O(6) is bonded in a single-bond geometry to one C(16) atom. In the eighth O site, O(7) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(8) atom. Linkers: 8 [O]C(=O)c1cc(C([O])=O)cc(-c2cc(C([O])=O)cc(C(=O)O)c2)c1. Metal clusters: 12 [Zn]. The MOF has largest included sphere 6.05 A, density 1.20 g/cm3, surface area 3800.94 m2/g, accessible volume 0.43 cm3/g

UMOYOM09_clean

Cu(OOCC6H4COO)C17H6O is Indium-derived structured and crystallizes in the trigonal R-3m space group. The structure is zero-dimensional and consists of nine C17H6O clusters and nine Cu(OOCC6H4COO) clusters. In each C17H6O cluster, there are ten inequivalent C sites. In the first C site, C(4) is bonded in a distorted single-bond geometry to one C(5) and one H(2) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-H(2) bond length is 0.93 Å. In the second C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(8) atom. The C(5)-C(6) bond length is 1.40 Å. The C(5)-C(8) bond length is 1.50 Å. In the third C site, C(6) is bonded in a distorted single-bond geometry to one C(5) and one H(3) atom. The C(6)-H(3) bond length is 0.93 Å. In the fourth C site, C(13) is bonded in a single-bond geometry to two equivalent C(8) and one O(3) atom. Both C(13)-C(8) bond lengths are 1.40 Å. The C(13)-O(3) bond length is 1.40 Å. In the fifth 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(9) bond length is 1.37 Å. In the sixth C site, C(9) is bonded in a distorted single-bond geometry to one C(12), one C(8), and one H(5) atom. The C(9)-C(12) bond length is 1.40 Å. The C(9)-H(5) bond length is 0.93 Å. In the seventh C site, C(10) is bonded in a single-bond geometry to one C(14) atom. The C(10)-C(14) bond length is 1.48 Å. In the eighth C site, C(11) is bonded in a single-bond geometry to one C(14) atom. The C(11)-C(14) bond length is 1.54 Å. In the ninth C site, C(12) is bonded in a trigonal planar geometry to one C(12) and two equivalent C(9) atoms. The C(12)-C(12) bond length is 1.47 Å. In the tenth C site, C(14) is bonded in a distorted single-bond geometry to two equivalent C(10), two equivalent C(11), and one O(3) atom. The C(14)-O(3) bond length is 1.47 Å. There are three inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(5) is bonded in a single-bond geometry to one C(9) atom. O(3) is bonded in a bent 120 degrees geometry to one C(13) and one C(14) atom. In each Cu(OOCC6H4COO) cluster, Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Cu(1)-O(1) bond lengths are 1.95 Å. Both Cu(1)-O(2) bond lengths are 1.96 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.51 Å. The C(1)-O(1) bond length is 1.27 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 1.37 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(7) is bonded in a distorted single-bond geometry to one C(2) and one H(4) atom. The C(7)-H(4) bond length is 0.93 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(7) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(1) atom. Linkers: 9 [C][C]C1(Oc2c(-c3ccc(C([O])=O)cc3)cc(-c3cc(-c4ccc(C([O])=O)cc4)c(OC4([C][C])[C][C]4)c(-c4ccc(C([O])=O)cc4)c3)cc2-c2ccc(C([O])=O)cc2)[C][C]1. 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 9.18 A, density 0.58 g/cm3, surface area 4592.81 m2/g, accessible volume 1.28 cm3/g

TAGTED_clean

MgC6SO4 crystallizes in the monoclinic C2 space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 5-coordinate geometry to one O(11), one O(12), one O(3), one O(4), and one O(9) atom. The Mg(1)-O(11) bond length is 2.15 Å. The Mg(1)-O(12) bond length is 2.04 Å. The Mg(1)-O(3) bond length is 2.38 Å. The Mg(1)-O(4) bond length is 2.01 Å. The Mg(1)-O(9) bond length is 2.06 Å. In the second Mg site, Mg(2) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(5), one O(7), and one O(8) atom. The Mg(2)-O(2) bond length is 2.07 Å. The Mg(2)-O(3) bond length is 2.00 Å. The Mg(2)-O(5) bond length is 2.05 Å. The Mg(2)-O(7) bond length is 2.30 Å. The Mg(2)-O(8) bond length is 2.10 Å. In the third Mg site, Mg(3) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(12), one O(6), and one O(7) atom. The Mg(3)-O(1) bond length is 2.03 Å. The Mg(3)-O(10) bond length is 2.15 Å. The Mg(3)-O(12) bond length is 2.33 Å. The Mg(3)-O(6) bond length is 2.03 Å. The Mg(3)-O(7) bond length is 2.08 Å. There are eighteen inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(7) and one C(8) atom. The C(1)-C(7) bond length is 1.49 Å. The C(1)-C(8) bond length is 1.35 Å. In the second C site, C(2) is bonded in a bent 120 degrees geometry to one C(13) and one C(17) atom. The C(2)-C(13) bond length is 1.41 Å. The C(2)-C(17) bond length is 1.39 Å. In the third C site, C(3) is bonded in a bent 120 degrees geometry to one C(3) and one C(5) atom. The C(3)-C(3) bond length is 1.41 Å. The C(3)-C(5) bond length is 1.36 Å. In the fourth C site, C(4) is bonded in a water-like geometry to one C(10) and one C(4) atom. The C(4)-C(10) bond length is 1.37 Å. The C(4)-C(4) bond length is 1.43 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(3), one C(9), and one S(3) atom. The C(5)-C(9) bond length is 1.50 Å. The C(5)-S(3) bond length is 1.71 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(11), one C(7), and one S(1) atom. The C(6)-C(11) bond length is 1.48 Å. The C(6)-C(7) bond length is 1.34 Å. The C(6)-S(1) bond length is 1.74 Å. In the seventh C site, C(7) is bonded in a water-like geometry to one C(1) and one C(6) atom. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(1), one C(14), and one S(1) atom. The C(8)-C(14) bond length is 1.48 Å. The C(8)-S(1) bond length is 1.71 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(1), and one O(5) atom. The C(9)-O(1) bond length is 1.24 Å. The C(9)-O(5) bond length is 1.25 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(12), one C(4), and one S(4) atom. The C(10)-C(12) bond length is 1.50 Å. The C(10)-S(4) bond length is 1.69 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(6), and one O(9) atom. The C(11)-O(6) bond length is 1.26 Å. The C(11)-O(9) bond length is 1.24 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 1.26 Å. The C(12)-O(8) bond length is 1.24 Å. In the thirteenth C site, C(13) is bonded in a bent 120 degrees geometry to one C(18) and one C(2) atom. The C(13)-C(18) bond length is 1.35 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(2), and one O(4) atom. The C(14)-O(2) bond length is 1.25 Å. The C(14)-O(4) bond length is 1.24 Å. In the fifteenth C site, C(15) is bonded in a bent 120 degrees geometry to one C(18), one O(10), and one O(12) atom. The C(15)-C(18) bond length is 1.47 Å. The C(15)-O(10) bond length is 1.27 Å. The C(15)-O(12) bond length is 1.25 Å. In the sixteenth C site, C(16) is bonded in a bent 120 degrees geometry to one C(17), one O(11), and one O(3) atom. The C(16)-C(17) bond length is 1.46 Å. The C(16)-O(11) bond length is 1.24 Å. The C(16)-O(3) 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(2), and one S(2) atom. The C(17)-S(2) bond length is 1.71 Å. In the eighteenth C site, C(18) is bonded in a trigonal planar geometry to one C(13), one C(15), and one S(2) atom. The C(18)-S(2) bond length is 1.72 Å. There are four inequivalent S sites. In the first S site, S(1) is bonded in an L-shaped geometry to one C(6) and one C(8) atom. In the second S site, S(2) is bonded in an L-shaped geometry to one C(17) and one C(18) atom. In the third S site, S(3) is bonded in an L-shaped geometry to two equivalent C(5) atoms. In the fourth S site, S(4) is bonded in an L-shaped geometry to two equivalent C(10) atoms. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Mg(3) and one C(9) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Mg(2) and one C(14) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(1), one Mg(2), and one C(16) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Mg(1) and one C(14) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Mg(2) and one C(9) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Mg(3) and one C(11) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mg(2), one Mg(3), and one C(12) atom. In the eighth O site, O(8) is bonded in a distorted L-shaped geometry to one Mg(2) and one C(12) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Mg(1) and one C(11) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Mg(3) and one C(15) atom. In the eleventh O site, O(11) is bonded in a distorted L-shaped geometry to one Mg(1) and one C(16) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Mg(1), one Mg(3), and one C(15) atom. Linkers: 13 [O]C(=O)c1[c][c]c(C([O])=O)s1. Metal clusters: 4 O=[C]O[Mg]O[C]=O.O=[C]O[Mg]O[C]O[Mg]O[C]=O.[O][C]=O. RCSR code: acs. The MOF has largest included sphere 7.12 A, density 0.80 g/cm3, surface area 4265.98 m2/g, accessible volume 0.83 cm3/g

TUNDAJ_clean

AgH4(C4N3)2(CH)2 crystallizes in the cubic I-43d space group. The structure consists of forty-eight 02329_fluka molecules inside a AgH4(C4N3)2 framework. In each AgH4(C4N3)2 framework, Ag(1) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(3) atoms. Both Ag(1)-N(1) bond lengths are 2.58 Å. Both Ag(1)-N(2) bond lengths are 2.28 Å. Both Ag(1)-N(3) bond lengths are 2.50 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(3), one N(1), and one N(3) atom. The C(1)-C(3) bond length is 1.47 Å. The C(1)-N(1) bond length is 1.39 Å. The C(1)-N(3) bond length is 1.38 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to 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 0.92 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(1) and two equivalent N(2) atoms. There is one shorter (1.27 Å) and one longer (1.30 Å) C(3)-N(2) bond length. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(2) atom. The C(4)-N(3) bond length is 1.40 Å. The C(4)-H(2) 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 Ag(1), one C(1), and one C(2) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Ag(1) and two equivalent C(3) atoms. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Ag(1), one C(1), and one C(4) atom. There are two inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(1) is bonded in a single-bond geometry to one C(2) atom. Linkers: 15 c1cnc(nc1)C1=NC(=[N]=C([N]1)c1ncccn1)c1ncccn1. Metal clusters: 24 [Ag]. The MOF has largest included sphere 4.05 A, density 1.53 g/cm3, surface area 3618.71 m2/g, accessible volume 0.28 cm3/g

QODHUO_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(7), one N(8), and one N(9) atom. The Ag(1)-N(7) bond length is 2.28 Å. The Ag(1)-N(8) bond length is 2.29 Å. The Ag(1)-N(9) bond length is 2.25 Å. In the second Ag site, Ag(2) is bonded in a distorted trigonal planar geometry to one N(10), one N(12), and one N(6) atom. The Ag(2)-N(10) bond length is 2.25 Å. The Ag(2)-N(12) bond length is 2.29 Å. The Ag(2)-N(6) bond length is 2.34 Å. There are twenty-four inequivalent C sites. In the first C site, C(2) is bonded in a distorted bent 120 degrees geometry to one N(12) and one H(7) atom. The C(2)-N(12) bond length is 1.34 Å. The C(2)-H(7) bond length is 0.93 Å. In the second C site, C(3) is bonded in a distorted trigonal planar geometry to one C(35), one N(12), and one H(19) atom. The C(3)-C(35) bond length is 1.38 Å. The C(3)-N(12) bond length is 1.34 Å. The C(3)-H(19) bond length is 0.93 Å. In the third C site, C(4) is bonded in a trigonal planar geometry to one C(30), one C(31), and one C(5) atom. The C(4)-C(30) bond length is 1.50 Å. The C(4)-C(31) bond length is 1.39 Å. The C(4)-C(5) bond length is 1.38 Å. In the fourth C site, C(5) is bonded in a distorted single-bond geometry to one C(16), one C(4), and one H(4) atom. The C(5)-C(16) bond length is 1.38 Å. The C(5)-H(4) bond length is 0.93 Å. In the fifth C site, C(7) is bonded in a distorted single-bond geometry to one C(20) and one H(5,16,23) atom. The C(7)-C(20) bond length is 1.38 Å. The C(7)-H(5,16,23) bond length is 0.93 Å. In the sixth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(31), one N(9), and one H(6) atom. The C(8)-C(31) bond length is 1.37 Å. The C(8)-N(9) bond length is 1.34 Å. The C(8)-H(6) bond length is 0.93 Å. In the seventh C site, C(11) is bonded in a trigonal planar geometry to one C(12), one C(24), and one C(34) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-C(24) bond length is 1.48 Å. The C(11)-C(34) bond length is 1.40 Å. In the eighth C site, C(12) is bonded in a distorted single-bond geometry to one C(11) and one H(14) atom. The C(12)-H(14) bond length is 0.93 Å. In the ninth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(3) atom. The C(13)-N(7) bond length is 1.35 Å. The C(13)-H(3) bond length is 0.93 Å. In the tenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(8) atom. The C(15)-N(7) bond length is 1.34 Å. The C(15)-H(8) bond length is 0.93 Å. In the eleventh C site, C(16) is bonded in a distorted trigonal planar geometry to one C(5), one N(9), and one H(2) atom. The C(16)-N(9) bond length is 1.34 Å. The C(16)-H(2) bond length is 0.93 Å. In the twelfth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(20) atom. The C(18)-N(8) bond length is 1.34 Å. The C(18)-H(20) bond length is 0.93 Å. In the thirteenth C site, C(20) is bonded in a trigonal planar geometry to one C(27), one C(35), and one C(7) atom. The C(20)-C(27) bond length is 1.49 Å. The C(20)-C(35) bond length is 1.40 Å. In the fourteenth C site, C(22) is bonded in a distorted bent 120 degrees geometry to one N(10) and one H(12) atom. The C(22)-N(10) bond length is 1.35 Å. The C(22)-H(12) bond length is 0.93 Å. In the fifteenth C site, C(24) is bonded in a distorted trigonal planar geometry to one C(11), one N(3), and one N(5) atom. The C(24)-N(3) bond length is 1.34 Å. The C(24)-N(5) bond length is 1.35 Å. In the sixteenth C site, C(25) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(9) atom. The C(25)-N(6) bond length is 1.34 Å. The C(25)-H(9) bond length is 0.93 Å. In the seventeenth C site, C(26) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(24) atom. The C(26)-N(6) bond length is 1.35 Å. The C(26)-H(24) bond length is 0.93 Å. In the eighteenth C site, C(27) is bonded in a distorted trigonal planar geometry to one C(20), one N(4), and one N(5) atom. The C(27)-N(4) bond length is 1.33 Å. The C(27)-N(5) bond length is 1.34 Å. In the nineteenth C site, C(28) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(22) atom. The C(28)-N(8) bond length is 1.35 Å. The C(28)-H(22) bond length is 0.93 Å. In the twentieth C site, C(30) is bonded in a distorted trigonal planar geometry to one C(4), one N(3), and one N(4) atom. The C(30)-N(3) bond length is 1.34 Å. The C(30)-N(4) bond length is 1.33 Å. In the twenty-first C site, C(31) is bonded in a distorted single-bond geometry to one C(4), one C(8), and one H(10) atom. The C(31)-H(10) bond length is 0.93 Å. In the twenty-second C site, C(33) is bonded in a distorted bent 120 degrees geometry to one N(10) and one H(1) atom. The C(33)-N(10) bond length is 1.35 Å. The C(33)-H(1) bond length is 0.93 Å. In the twenty-third C site, C(34) is bonded in a distorted single-bond geometry to one C(11) and one H(15) atom. The C(34)-H(15) bond length is 0.93 Å. In the twenty-fourth C site, C(35) is bonded in a distorted single-bond geometry to one C(20), one C(3), and one H(11) atom. The C(35)-H(11) bond length is 0.93 Å. There are nine inequivalent N sites. In the first N site, N(4) is bonded in a bent 120 degrees geometry to one C(27) and one C(30) atom. In the second N site, N(3) is bonded in a bent 120 degrees geometry to one C(24) and one C(30) atom. In the third N site, N(5) is bonded in a bent 120 degrees geometry to one C(24) and one C(27) atom. In the fourth N site, N(7) is bonded in a distorted trigonal planar geometry to one Ag(1), one C(13), and one C(15) atom. In the fifth N site, N(8) is bonded in a trigonal planar geometry to one Ag(1), one C(18), and one C(28) atom. In the sixth N site, N(9) is bonded in a trigonal planar geometry to one Ag(1), one C(16), and one C(8) atom. In the seventh N site, N(10) is bonded in a trigonal planar geometry to one Ag(2), one C(22), and one C(33) atom. In the eighth N site, N(6) is bonded in a distorted trigonal planar geometry to one Ag(2), one C(25), and one C(26) atom. In the ninth N site, N(12) is bonded in a trigonal planar geometry to one Ag(2), one C(2), and one C(3) atom. There are eighteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(33) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(16) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(13) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(5,16,23) 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(2) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(15) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(25) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(31) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(35) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(22) atom. In the thirteenth H site, H(14) is bonded in a single-bond geometry to one C(12) atom. In the fourteenth H site, H(15) is bonded in a single-bond geometry to one C(34) atom. In the fifteenth H site, H(19) is bonded in a single-bond geometry to one C(3) atom. In the sixteenth H site, H(20) is bonded in a single-bond geometry to one C(18) atom. In the seventeenth H site, H(22) 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(26) atom. In each C4NH2 cluster, there are twelve inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(32) and one H(21) atom. The C(1)-C(32) bond length is 1.41 Å. The C(1)-H(21) bond length is 0.93 Å. In the second C site, C(6) is bonded in a trigonal planar geometry to one C(14), one C(17), and one C(23) atom. The C(6)-C(14) bond length is 1.40 Å. The C(6)-C(17) bond length is 1.38 Å. The C(6)-C(23) bond length is 1.49 Å. In the third C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(32), one N(1), and one N(11) atom. The C(9)-C(32) bond length is 1.49 Å. The C(9)-N(1) bond length is 1.34 Å. The C(9)-N(11) bond length is 1.34 Å. In the fourth C site, C(10) is bonded in a trigonal planar geometry to one C(19), one C(21), and one C(36) atom. The C(10)-C(19) bond length is 1.49 Å. The C(10)-C(21) bond length is 1.39 Å. The C(10)-C(36) bond length is 1.39 Å. In the fifth C site, C(14) is bonded in a distorted single-bond geometry to one C(6) and one H(5,16,23) atom. The C(14)-H(5,16,23) bond length is 0.93 Å. In the sixth C site, C(17) is bonded in a distorted single-bond geometry to one C(6) and one H(18) atom. The C(17)-H(18) bond length is 0.93 Å. In the seventh C site, C(19) is bonded in a distorted bent 120 degrees geometry to one C(10), one N(1), and one N(2) atom. The C(19)-N(1) bond length is 1.34 Å. The C(19)-N(2) bond length is 1.34 Å. In the eighth C site, C(21) is bonded in a distorted single-bond geometry to one C(10) and one H(5,16,23) atom. The C(21)-H(5,16,23) bond length is 0.93 Å. In the ninth C site, C(23) is bonded in a distorted trigonal planar geometry to one C(6), one N(11), and one N(2) atom. The C(23)-N(11) bond length is 1.34 Å. The C(23)-N(2) bond length is 1.34 Å. In the tenth C site, C(29) is bonded in a distorted single-bond geometry to one C(32) and one H(17) atom. The C(29)-C(32) bond length is 1.39 Å. The C(29)-H(17) bond length is 0.93 Å. In the eleventh C site, C(32) is bonded in a trigonal planar geometry to one C(1), one C(29), and one C(9) atom. In the twelfth C site, C(36) is bonded in a distorted single-bond geometry to one C(10) and one H(13) atom. The C(36)-H(13) bond length is 0.93 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a bent 120 degrees geometry to one C(19) and one C(9) atom. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one C(19) and one C(23) atom. In the third N site, N(11) is bonded in a bent 120 degrees geometry to one C(23) and one C(9) atom. There are five inequivalent H sites. In the first H site, H(5,16,23) is bonded in a single-bond geometry to one C(7) atom. In the second H site, H(13) is bonded in a single-bond geometry to one C(36) atom. In the third H site, H(17) is bonded in a single-bond geometry to one C(29) atom. In the fourth H site, H(18) is bonded in a single-bond geometry to one C(17) atom. In the fifth H site, H(21) is bonded in a single-bond geometry to one C(1) atom. Linkers: 8 n1ccc(cc1)C1=NC(=[N]=C([N]1)c1ccncc1)c1ccncc1. Metal clusters: 8 [Ag]. The MOF has largest included sphere 7.02 A, density 1.33 g/cm3, surface area 3944.32 m2/g, accessible volume 0.31 cm3/g

EQERIC_clean

CoH9(C5N2)3 crystallizes in the monoclinic P2_1/c space group. Co(1) is bonded in a tetrahedral geometry to one N(1), one N(3), one N(5), and one N(6) atom. The Co(1)-N(1) bond length is 2.02 Å. The Co(1)-N(3) bond length is 2.00 Å. The Co(1)-N(5) bond length is 1.99 Å. The Co(1)-N(6) bond length is 1.99 Å. There are fifteen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(7) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-C(6) bond length is 1.40 Å. The C(1)-C(7) bond length is 1.46 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 1.39 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(10), one C(2), and one C(4) atom. The C(3)-C(10) bond length is 1.47 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 1.38 Å. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(13), one C(4), and one C(6) atom. The C(5)-C(13) bond length is 1.48 Å. The C(5)-C(6) bond length is 1.39 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(1), one C(5), and one H(3) atom. The C(6)-H(3) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(1), one C(8), and one N(2) atom. The C(7)-C(8) bond length is 1.36 Å. The C(7)-N(2) bond length is 1.38 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(7), one N(1), and one H(4) atom. The C(8)-N(1) 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 N(1), one N(2), and one H(5) atom. The C(9)-N(1) bond length is 1.33 Å. The C(9)-N(2) bond length is 1.33 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(11), one C(3), and one N(4) atom. The C(10)-C(11) bond length is 1.36 Å. The C(10)-N(4) bond length is 1.38 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(10), one N(3), and one H(6) atom. The C(11)-N(3) bond length is 1.37 Å. The C(11)-H(6) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(7) atom. The C(12)-N(3) bond length is 1.33 Å. The C(12)-N(4) bond length is 1.34 Å. The C(12)-H(7) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(14), one C(5), and one N(6) atom. The C(13)-C(14) bond length is 1.35 Å. The C(13)-N(6) 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 N(5), and one H(8) atom. The C(14)-N(5) bond length is 1.38 Å. The C(14)-H(8) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one N(5), one N(6), and one H(9) atom. The C(15)-N(5) bond length is 1.33 Å. The C(15)-N(6) bond length is 1.33 Å. The C(15)-H(9) 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 Co(1), one C(8), and one C(9) atom. In the second N site, N(2) is bonded in a water-like geometry to one C(7) and one C(9) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Co(1), one C(11), and one C(12) atom. In the fourth N site, N(4) is bonded in a water-like geometry to one C(10) and one C(12) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Co(1), one C(14), and one C(15) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Co(1), one C(13), and one C(15) atom. There are nine inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(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(12) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(14) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(15) atom. Linkers: 2 C1=NC=C(c2cc(C3=CN=C[N]3)cc(C3=CN=C[N]3)c2)[N]1 ,1 C1=NC=C(c2cc(C3=CN=C[N]3)cc(C3=C[N]C=N3)c2)[N]1 ,1 [CH]1N=CN=C1c1cc(C2=CN=C[N]2)cc(C2=CN=C[N]2)c1. Metal clusters: 4 [Co]. The MOF has largest included sphere 5.65 A, density 1.08 g/cm3, surface area 4151.36 m2/g, accessible volume 0.42 cm3/g

UFEXOT_clean

Er6Cu3C30H20(N4O9)3 crystallizes in the trigonal R-3 space group. Er(1) is bonded in a 9-coordinate geometry to one N(1), one O(2), one O(5), one O(6), two equivalent O(1), and three equivalent O(4) atoms. The Er(1)-N(1) bond length is 2.51 Å. The Er(1)-O(2) bond length is 2.37 Å. The Er(1)-O(5) bond length is 2.58 Å. The Er(1)-O(6) bond length is 2.21 Å. There is one shorter (2.36 Å) and one longer (2.58 Å) Er(1)-O(1) bond length. There are a spread of Er(1)-O(4) bond distances ranging from 2.31-2.39 Å. Cu(1) is bonded in a square co-planar geometry to two equivalent N(2) and two equivalent O(3) atoms. Both Cu(1)-N(2) bond lengths are 1.97 Å. Both Cu(1)-O(3) bond lengths are 1.94 Å. There are five inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one N(1), and one O(1) atom. The C(1)-C(2) bond length is 1.42 Å. The C(1)-N(1) bond length is 1.36 Å. The C(1)-O(1) bond length is 1.27 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one C(5), and one N(2) atom. The C(2)-C(5) bond length is 1.50 Å. The C(2)-N(2) bond length is 1.34 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(4), one N(2), and one H(2) atom. The C(3)-C(4) bond length is 1.38 Å. The C(3)-N(2) bond length is 1.33 Å. The C(3)-H(2) bond length is 0.93 Å. In the fourth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(2), and one O(3) atom. The C(5)-O(2) bond length is 1.22 Å. The C(5)-O(3) bond length is 1.27 Å. In the fifth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(3), one N(1), and one H(3) atom. The C(4)-N(1) bond length is 1.31 Å. The C(4)-H(3) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Er(1), one C(1), and one C(4) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(1), one C(2), and one C(3) atom. There are 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 0.83 Å. 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 distorted single-bond geometry to one O(6) atom. The H(4)-O(6) bond length is 0.85 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Er(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Er(1) and one C(5) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(5) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to three equivalent Er(1) and one H(1) atom. In the fifth O site, O(5) is bonded in an octahedral geometry to six equivalent Er(1) atoms. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to three equivalent Er(1) and one H(4) atom. Linkers: 18 [O]C(=O)[C]1N=CC=NC1=O. Metal clusters: 18 [Er] ,9 [Cu]. The MOF has largest included sphere 5.25 A, density 2.41 g/cm3, surface area 1935.72 m2/g, accessible volume 0.15 cm3/g

QODHUO11_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 distorted trigonal planar geometry to one N(1), one N(2), and one N(9) atom. The Ag(1)-N(1) bond length is 2.34 Å. The Ag(1)-N(2) bond length is 2.25 Å. The Ag(1)-N(9) bond length is 2.29 Å. In the second Ag site, Ag(2) is bonded in a trigonal planar geometry to one N(3), one N(7), and one N(8) atom. The Ag(2)-N(3) bond length is 2.28 Å. The Ag(2)-N(7) bond length is 2.25 Å. The Ag(2)-N(8) bond length is 2.29 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(10), one N(10), and one N(12) atom. The C(1)-C(10) bond length is 1.49 Å. The C(1)-N(10) bond length is 1.34 Å. The C(1)-N(12) bond length is 1.33 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(1) atom. The C(2)-N(8) bond length is 1.34 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(5)-N(1) bond length is 1.34 Å. The C(5)-H(4) bond length is 0.93 Å. In the fourth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(5) atom. The C(6)-N(2) bond length is 1.35 Å. The C(6)-H(5) bond length is 0.93 Å. In the fifth C site, C(7) is bonded in a distorted single-bond geometry to one C(10), one C(26), and one H(6) atom. The C(7)-C(10) bond length is 1.38 Å. The C(7)-C(26) bond length is 1.40 Å. The C(7)-H(6) bond length is 0.93 Å. In the sixth C site, C(9) is bonded in a distorted single-bond geometry to one C(21) and one H(7) atom. The C(9)-C(21) bond length is 1.39 Å. The C(9)-H(7) bond length is 0.93 Å. In the seventh C site, C(10) is bonded in a trigonal planar geometry to one C(1), one C(15), and one C(7) atom. The C(10)-C(15) bond length is 1.39 Å. In the eighth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(14), one N(11), and one N(12) atom. The C(13)-C(14) bond length is 1.49 Å. The C(13)-N(11) bond length is 1.33 Å. The C(13)-N(12) bond length is 1.33 Å. In the ninth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(33), and one C(34) atom. The C(14)-C(33) bond length is 1.39 Å. The C(14)-C(34) bond length is 1.38 Å. In the tenth C site, C(15) is bonded in a distorted single-bond geometry to one C(10), one C(23), and one H(9) atom. The C(15)-C(23) bond length is 1.37 Å. The C(15)-H(9) bond length is 0.93 Å. In the eleventh C site, C(18) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(10) atom. The C(18)-N(8) bond length is 1.35 Å. The C(18)-H(10) bond length is 0.93 Å. In the twelfth C site, C(21) is bonded in a trigonal planar geometry to one C(24), one C(29), and one C(9) atom. The C(21)-C(24) bond length is 1.49 Å. The C(21)-C(29) bond length is 1.40 Å. In the thirteenth C site, C(22) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(12) atom. The C(22)-N(3) bond length is 1.34 Å. The C(22)-H(12) bond length is 0.93 Å. In the fourteenth C site, C(23) is bonded in a distorted trigonal planar geometry to one C(15), one N(7), and one H(13) atom. The C(23)-N(7) bond length is 1.33 Å. The C(23)-H(13) bond length is 0.93 Å. In the fifteenth C site, C(24) is bonded in a distorted trigonal planar geometry to one C(21), one N(10), and one N(11) atom. The C(24)-N(10) bond length is 1.34 Å. The C(24)-N(11) bond length is 1.35 Å. In the sixteenth C site, C(25) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(14) atom. The C(25)-N(2) bond length is 1.34 Å. The C(25)-H(14) bond length is 0.93 Å. In the seventeenth C site, C(26) is bonded in a distorted trigonal planar geometry to one C(7), one N(7), and one H(15) atom. The C(26)-N(7) bond length is 1.33 Å. 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(1) and one H(16) atom. The C(27)-N(1) 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 single-bond geometry to one C(21) and one H(18) atom. The C(29)-H(18) bond length is 0.93 Å. In the twentieth C site, C(32) is bonded in a distorted bent 120 degrees geometry to one N(9) and one H(20) atom. The C(32)-N(9) bond length is 1.34 Å. The C(32)-H(20) bond length is 0.93 Å. In the twenty-first C site, C(35) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(23) atom. The C(35)-N(3) bond length is 1.35 Å. The C(35)-H(23) bond length is 0.93 Å. In the twenty-second C site, C(33) is bonded in a distorted single-bond geometry to one C(14), one C(36), and one H(21) atom. The C(33)-C(36) bond length is 1.37 Å. The C(33)-H(21) bond length is 0.93 Å. In the twenty-third C site, C(36) is bonded in a distorted trigonal planar geometry to one C(33), one N(9), and one H(24) atom. The C(36)-N(9) bond length is 1.35 Å. The C(36)-H(24) bond length is 0.93 Å. In the twenty-fourth C site, C(34) is bonded in a distorted single-bond geometry to one C(14) and one H(22) atom. The C(34)-H(22) bond length is 0.93 Å. There are nine inequivalent N sites. In the first N site, N(11) is bonded in a bent 120 degrees geometry to one C(13) and one C(24) atom. In the second N site, N(1) is bonded in a distorted trigonal planar geometry to one Ag(1), one C(27), and one C(5) atom. In the third N site, N(2) is bonded in a trigonal planar geometry to one Ag(1), one C(25), and one C(6) atom. In the fourth N site, N(3) is bonded in a distorted trigonal planar geometry to one Ag(2), one C(22), and one C(35) atom. In the fifth N site, N(8) is bonded in a trigonal planar geometry to one Ag(2), one C(18), and one C(2) atom. In the sixth N site, N(9) is bonded in a trigonal planar geometry to one Ag(1), one C(32), and one C(36) atom. In the seventh N site, N(10) is bonded in a bent 120 degrees geometry to one C(1) and one C(24) atom. In the eighth N site, N(7) is bonded in a trigonal planar geometry to one Ag(2), one C(23), and one C(26) atom. In the ninth N site, N(12) is bonded in a bent 120 degrees geometry to one C(1) and one C(13) 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(4) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(5) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(9) is bonded in a single-bond geometry to one C(15) atom. In the seventh H site, H(10) is bonded in a single-bond geometry to one C(18) atom. In the eighth H site, H(12) is bonded in a single-bond geometry to one C(22) atom. In the ninth H site, H(13) is bonded in a single-bond geometry to one C(23) atom. In the tenth H site, H(14) is bonded in a single-bond geometry to one C(25) 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(20) is bonded in a single-bond geometry to one C(32) atom. In the fifteenth H site, H(21) is bonded in a single-bond geometry to one C(33) atom. In the sixteenth H site, H(22) is bonded in a single-bond geometry to one C(34) 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(3) is bonded in a distorted single-bond geometry to one C(19) and one H(2) atom. The C(3)-C(19) bond length is 1.40 Å. The C(3)-H(2) bond length is 0.93 Å. In the second C site, C(4) is bonded in a distorted single-bond geometry to one C(12) and one H(3) atom. The C(4)-C(12) bond length is 1.38 Å. The C(4)-H(3) bond length is 0.93 Å. In the third C site, C(8) is bonded in a distorted trigonal planar geometry to one C(12), one N(4), and one N(5) atom. The C(8)-C(12) bond length is 1.49 Å. The C(8)-N(4) bond length is 1.35 Å. The C(8)-N(5) bond length is 1.32 Å. In the fourth C site, C(11) is bonded in a distorted single-bond geometry to one C(31) and one H(8) atom. The C(11)-C(31) bond length is 1.39 Å. The C(11)-H(8) bond length is 0.93 Å. In the fifth C site, C(12) is bonded in a trigonal planar geometry to one C(28), one C(4), and one C(8) atom. The C(12)-C(28) bond length is 1.39 Å. In the sixth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(31), one N(4), and one N(6) atom. The C(16)-C(31) bond length is 1.48 Å. The C(16)-N(4) bond length is 1.34 Å. The C(16)-N(6) bond length is 1.34 Å. In the seventh C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(19), one N(5), and one N(6) atom. The C(17)-C(19) bond length is 1.48 Å. The C(17)-N(5) bond length is 1.34 Å. The C(17)-N(6) bond length is 1.35 Å. In the eighth C site, C(19) is bonded in a trigonal planar geometry to one C(17), one C(20), and one C(3) atom. The C(19)-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(19) and one H(11) atom. The C(20)-H(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(12) and one H(17) atom. The C(28)-H(17) bond length is 0.93 Å. In the eleventh C site, C(30) is bonded in a distorted single-bond geometry to one C(31) and one H(19) atom. The C(30)-C(31) bond length is 1.39 Å. The C(30)-H(19) bond length is 0.93 Å. In the twelfth C site, C(31) is bonded in a trigonal planar geometry to one C(11), one C(16), and one C(30) atom. There are three inequivalent N sites. In the first N site, N(4) is bonded in a bent 120 degrees geometry to one C(16) and one C(8) atom. In the second N site, N(5) is bonded in a bent 120 degrees geometry to one C(17) and one C(8) atom. In the third N site, N(6) is bonded in a bent 120 degrees geometry to one C(16) and one C(17) atom. There are six 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(4) atom. In the third H site, H(8) is bonded in a single-bond geometry to one C(11) atom. In the fourth H site, H(11) 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(28) atom. In the sixth H site, H(19) is bonded in a single-bond geometry to one C(30) 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 3887.34 m2/g, accessible volume 0.37 cm3/g

KOVJAI_clean

UC12H6O6Cl is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one UC12H6O6Cl cluster. U(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), and one Cl(1) atom. The U(1)-O(1) bond length is 2.48 Å. The U(1)-O(2) bond length is 2.48 Å. The U(1)-O(3) bond length is 2.36 Å. The U(1)-O(4) bond length is 2.49 Å. The U(1)-O(5) bond length is 2.47 Å. The U(1)-O(6) bond length is 2.29 Å. The U(1)-Cl(1) bond length is 2.70 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(4) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-C(3) bond length is 1.39 Å. The C(1)-C(4) bond length is 1.38 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(3), and one O(6) atom. The C(2)-O(3) bond length is 1.26 Å. The C(2)-O(6) bond length is 1.26 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(1) 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(1) 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 bent 120 degrees geometry to one C(6), one O(4), and one O(5) atom. The C(5)-C(6) bond length is 1.50 Å. The C(5)-O(4) bond length is 1.28 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 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 1.39 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 0.93 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 0.93 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(12) atom. The C(9)-C(10) bond length is 1.51 Å. The C(9)-C(11) bond length is 1.38 Å. The C(9)-C(12) bond length is 1.39 Å. In the tenth C site, C(10) is bonded in a bent 120 degrees geometry to one C(9), one O(1), and one O(2) atom. The C(10)-O(1) bond length is 1.28 Å. The C(10)-O(2) bond length is 1.22 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(9) and one H(5) atom. The C(11)-H(5) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a single-bond geometry to one C(9) 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 distorted L-shaped geometry to one U(1) and one C(10) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one U(1) and one C(10) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one U(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one U(1) and one C(5) atom. In the fifth O site, O(5) is bonded in a distorted L-shaped geometry to one U(1) and one C(5) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one U(1) and one C(2) atom. Cl(1) is bonded in a single-bond geometry to one U(1) atom. Linkers: 3 [O]C(=O)c1ccc(C([O])=O)cc1. Metal clusters: 1 [C]1O[U]23(O1)(O[C]O2)O[C]O[U]12(O[C]O1)(O[C]O2)O[C]O3.[Cl].[Cl]. RCSR code: pcu. The MOF has largest included sphere 5.14 A, density 1.59 g/cm3, surface area 2859.42 m2/g, accessible volume 0.38 cm3/g

ONAWAC_clean

CuH16(CN)12(CH2)8 crystallizes in the orthorhombic Fddd space group. The structure is zero-dimensional and consists of thirty-two ethane molecules and eight CuH16(CN)12 clusters. In each CuH16(CN)12 cluster, Cu(1) is bonded in a rectangular see-saw-like geometry to four equivalent N(1) atoms. All Cu(1)-N(1) bond lengths are 2.01 Å. There are three inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(1), one N(3), and one H(1) atom. The C(1)-N(1) bond length is 1.36 Å. The C(1)-N(3) bond length is 1.31 Å. The C(1)-H(1) bond length is 0.95 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(2) atom. The C(2)-N(1) bond length is 1.33 Å. The C(2)-N(2) bond length is 1.33 Å. The C(2)-H(2) bond length is 0.95 Å. In the third C site, C(3) is bonded in a distorted trigonal non-coplanar geometry to one N(2), one H(3), and one H(4) atom. The C(3)-N(2) bond length is 1.47 Å. The C(3)-H(3) bond length is 0.99 Å. The C(3)-H(4) bond length is 0.99 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cu(1), one C(1), and one C(2) 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 N(3) atom. The N(2)-N(3) bond length is 1.36 Å. In the third N site, N(3) is bonded in a distorted water-like geometry to one C(1) and one N(2) atom. There are four 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(1) is bonded in a single-bond geometry to one C(1) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(3) atom. Linkers: 13 C1CCC1.[CH2]N1[CH]N=C[N]1.[CH2]N1[CH]N=C[N]1 ,3 C1CCC1.[CH2]N1[CH]N=C[N]1.[CH2]n1cncn1 ,1 C1CCC1.[CH2]n1cncn1.[CH2]n1cncn1. Metal clusters: 8 [Cu]. The MOF has largest included sphere 3.79 A, density 1.18 g/cm3, surface area 4910.59 m2/g, accessible volume 0.48 cm3/g

TAVQEN_clean

Al2P2O8F crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent F(1) atoms to form AlO4F2 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and an edgeedge with one Al(1)O4F2 octahedra. The Al(1)-O(1) bond length is 1.81 Å. The Al(1)-O(2) bond length is 1.88 Å. The Al(1)-O(4) bond length is 1.95 Å. The Al(1)-O(5) bond length is 1.94 Å. There is one shorter (1.87 Å) and one longer (1.95 Å) Al(1)-F(1) bond length. In the second Al site, Al(2) is bonded to one O(3), one O(6), one O(7), and one O(8) atom to form AlO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. The Al(2)-O(3) bond length is 1.72 Å. The Al(2)-O(6) bond length is 1.69 Å. The Al(2)-O(7) bond length is 1.78 Å. The Al(2)-O(8) bond length is 1.73 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Al(1)O4F2 octahedra and corners with two equivalent Al(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-56°. The P(1)-O(4) bond length is 1.50 Å. The P(1)-O(5) bond length is 1.48 Å. The P(1)-O(6) bond length is 1.56 Å. The P(1)-O(7) bond length is 1.53 Å. In the second P site, P(2) is bonded to one O(1), one O(2), one O(3), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Al(1)O4F2 octahedra and corners with two equivalent Al(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 24-34°. The P(2)-O(1) bond length is 1.46 Å. The P(2)-O(2) bond length is 1.48 Å. The P(2)-O(3) bond length is 1.56 Å. The P(2)-O(8) bond length is 1.54 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Al(1) and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Al(1) and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Al(2) and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Al(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Al(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Al(2) and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Al(2) and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Al(2) and one P(2) atom. F(1) is bonded in a water-like geometry to two equivalent Al(1) atoms. Linkers: 8 [O]P([O])([O])=O. Metal clusters: 8 [Al]. The MOF has largest included sphere 4.09 A, density 1.84 g/cm3, surface area 2569.76 m2/g, accessible volume 0.26 cm3/g

REHMEY_clean

CdC27H21(N2O3)2(C3H2)3CH is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two 02329_fluka molecules; three 2,3-dimethyl-1,3-butadiene molecules; and two CdC27H21(N2O3)2 clusters. In each CdC27H21(N2O3)2 cluster, Cd(1) is bonded in a 6-coordinate geometry to one N(1), one N(2), one O(2), one O(3), one O(4), and one O(5) atom. The Cd(1)-N(1) bond length is 2.38 Å. The Cd(1)-N(2) bond length is 2.37 Å. The Cd(1)-O(2) bond length is 2.72 Å. The Cd(1)-O(3) bond length is 2.27 Å. The Cd(1)-O(4) bond length is 2.35 Å. The Cd(1)-O(5) bond length is 2.42 Å. There are twenty-seven inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(34) and one H(1) atom. The C(1)-C(34) 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(10), one C(11), and one C(6) atom. The C(2)-C(10) bond length is 1.52 Å. The C(2)-C(11) bond length is 1.38 Å. The C(2)-C(6) bond length is 1.37 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(34), one N(3), and one O(1) atom. The C(3)-C(34) bond length is 1.50 Å. The C(3)-N(3) bond length is 1.35 Å. The C(3)-O(1) bond length is 1.23 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(31), one N(1), and one H(2) atom. The C(4)-C(31) bond length is 1.37 Å. The C(4)-N(1) bond length is 1.33 Å. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(3) atom. The C(5)-N(1) bond length is 1.33 Å. The C(5)-H(3) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(2) and one H(4) atom. The C(6)-H(4) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a bent 120 degrees geometry to one C(13), one O(4), and one O(5) atom. The C(7)-C(13) bond length is 1.49 Å. The C(7)-O(4) bond length is 1.24 Å. The C(7)-O(5) bond length is 1.24 Å. In the eighth C site, C(9) is bonded in a trigonal planar geometry to one C(18), one C(29), and one C(33) atom. The C(9)-C(18) bond length is 1.37 Å. The C(9)-C(29) bond length is 1.51 Å. The C(9)-C(33) bond length is 1.37 Å. In the ninth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(2), and one O(3) atom. The C(10)-O(2) bond length is 1.25 Å. The C(10)-O(3) bond length is 1.25 Å. In the tenth C site, C(11) is bonded in a distorted single-bond geometry to one C(2) and one H(5) atom. The C(11)-H(5) bond length is 0.93 Å. In the eleventh C site, C(13) is bonded in a trigonal planar geometry to one C(14), one C(16), and one C(7) atom. The C(13)-C(14) bond length is 1.38 Å. The C(13)-C(16) bond length is 1.38 Å. In the twelfth C site, C(14) is bonded in a distorted single-bond geometry to one C(13) and one H(7) atom. The C(14)-H(7) bond length is 0.93 Å. In the thirteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(21), one N(4), and one O(6) atom. The C(15)-C(21) bond length is 1.50 Å. The C(15)-N(4) bond length is 1.34 Å. The C(15)-O(6) bond length is 1.22 Å. In the fourteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(13) and one H(8) atom. The C(16)-H(8) bond length is 0.93 Å. In the fifteenth C site, C(17) is bonded in a distorted single-bond geometry to one C(31) and one H(9) atom. The C(17)-C(31) bond length is 1.37 Å. The C(17)-H(9) bond length is 0.93 Å. In the sixteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(9), one N(2), and one H(10) atom. The C(18)-N(2) bond length is 1.34 Å. The C(18)-H(10) bond length is 0.93 Å. In the seventeenth C site, C(20) is bonded in a distorted single-bond geometry to one C(21) and one H(12) atom. The C(20)-C(21) bond length is 1.38 Å. The C(20)-H(12) bond length is 0.93 Å. In the eighteenth C site, C(21) is bonded in a trigonal planar geometry to one C(15), one C(20), and one C(24) atom. The C(21)-C(24) bond length is 1.39 Å. In the nineteenth C site, C(23) is bonded in a distorted single-bond geometry to one C(26) and one H(14) atom. The C(23)-C(26) bond length is 1.37 Å. The C(23)-H(14) bond length is 0.93 Å. In the twentieth C site, C(24) is bonded in a distorted single-bond geometry to one C(21) and one H(15) atom. The C(24)-H(15) bond length is 0.93 Å. In the twenty-first C site, C(26) is bonded in a distorted trigonal planar geometry to one C(23), one N(2), and one H(17) atom. The C(26)-N(2) bond length is 1.32 Å. The C(26)-H(17) bond length is 0.93 Å. In the twenty-second C site, C(27) is bonded in a distorted trigonal non-coplanar geometry to one C(31), one N(4), one H(18), and one H(19) atom. The C(27)-C(31) bond length is 1.51 Å. The C(27)-N(4) bond length is 1.44 Å. The C(27)-H(18) bond length is 0.97 Å. The C(27)-H(19) bond length is 0.97 Å. In the twenty-third C site, C(29) is bonded in a 3-coordinate geometry to one C(9); one N(3); and two equivalent H(21,22) atoms. The C(29)-N(3) bond length is 1.45 Å. Both C(29)-H(21,22) bond lengths are 0.97 Å. In the twenty-fourth C site, C(31) is bonded in a trigonal planar geometry to one C(17), one C(27), and one C(4) atom. In the twenty-fifth C site, C(33) is bonded in a distorted single-bond geometry to one C(9) and one H(23) atom. The C(33)-H(23) bond length is 0.93 Å. In the twenty-sixth C site, C(34) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(36) atom. The C(34)-C(36) bond length is 1.37 Å. In the twenty-seventh C site, C(36) is bonded in a distorted single-bond geometry to one C(34) and one H(25) atom. The C(36)-H(25) 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 Cd(1), one C(4), and one C(5) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cd(1), one C(18), and one C(26) atom. In the third N site, N(4) is bonded in a trigonal planar geometry to one C(15), one C(27), and one H(28) atom. The N(4)-H(28) bond length is 0.86 Å. In the fourth N site, N(3) is bonded in a distorted trigonal planar geometry to one C(29), one C(3), and one H(27) atom. The N(3)-H(27) bond length is 0.86 Å. There are twenty inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(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(5) is bonded in a single-bond geometry to one C(11) atom. In the fifth H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the sixth H site, H(10) is bonded in a single-bond geometry to one C(18) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(17) atom. In the eighth H site, H(14) is bonded in a single-bond geometry to one C(23) atom. In the ninth H site, H(17) is bonded in a single-bond geometry to one C(26) atom. In the tenth H site, H(18) is bonded in a single-bond geometry to one C(27) atom. In the eleventh H site, H(19) is bonded in a single-bond geometry to one C(27) atom. In the twelfth H site, H(21,22) is bonded in a single-bond geometry to one C(29) atom. In the thirteenth H site, H(23) is bonded in a single-bond geometry to one C(33) atom. In the fourteenth H site, H(15) is bonded in a single-bond geometry to one C(24) atom. In the fifteenth H site, H(25) is bonded in a single-bond geometry to one C(36) atom. In the sixteenth H site, H(27) is bonded in a single-bond geometry to one N(3) atom. In the seventeenth H site, H(28) is bonded in a single-bond geometry to one N(4) atom. In the eighteenth H site, H(7) is bonded in a single-bond geometry to one C(14) atom. In the nineteenth H site, H(8) is bonded in a single-bond geometry to one C(16) atom. In the twentieth H site, H(12) is bonded in a single-bond geometry to one C(20) atom. There are six inequivalent O sites. In the first O site, O(2) is bonded in a single-bond geometry to one Cd(1) and one C(10) atom. In the second O site, O(3) is bonded in a distorted water-like geometry to one Cd(1) and one C(10) atom. In the third O site, O(1) is bonded in a single-bond geometry to one C(3) atom. In the fourth O site, O(6) is bonded in a single-bond geometry to one C(15) atom. In the fifth O site, O(4) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(7) atom. In the sixth O site, O(5) is bonded in a distorted single-bond geometry to one Cd(1) and one C(7) atom. Linkers: 1 O=C(NCc1cccnc1)c1ccc(-c2ccc(C(=O)NCc3cccnc3)cc2)cc1 ,2 [O]C(=O)c1ccc(-c2ccc(C(=O)NCc3cccnc3)cc2)cc1 ,1 [O]C(=O)c1ccc(C([O])=O)cc1. Metal clusters: 2 O=[C]O[Cd]1O[C]O1. The MOF has largest included sphere 5.07 A, density 1.17 g/cm3, surface area 5043.48 m2/g, accessible volume 0.35 cm3/g

VEHKIE_SL

Zn9H20(C27O19)2 crystallizes in the cubic I23 space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(2), one O(5), and one O(7) atom to form corner-sharing ZnO4 tetrahedra. The Zn(1)-O(1) bond length is 2.00 Å. The Zn(1)-O(2) bond length is 1.95 Å. The Zn(1)-O(5) bond length is 1.91 Å. The Zn(1)-O(7) bond length is 1.93 Å. In the second Zn site, Zn(2) is bonded in a distorted square co-planar geometry to two equivalent O(3) and two equivalent O(4) atoms. Both Zn(2)-O(3) bond lengths are 2.09 Å. Both Zn(2)-O(4) bond lengths are 2.01 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(6), and one H(1) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-C(6) bond length is 1.38 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.36 Å. The C(2)-C(7) bond length is 1.52 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(2) atom. The C(3)-C(4) bond length is 1.40 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(9) atom. The C(4)-C(5) bond length is 1.41 Å. The C(4)-C(9) bond length is 1.51 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(6) is bonded in a trigonal planar geometry to one C(1), one C(5), and one C(8) atom. The C(6)-C(8) bond length is 1.48 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(2), 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 1.26 Å. In the eighth C site, C(8) is bonded in a bent 120 degrees geometry to one C(6), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.24 Å. The C(8)-O(4) bond length is 1.26 Å. In the ninth C site, C(9) is bonded in a bent 120 degrees geometry to one C(4), 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 1.20 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(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 O(7) atom. The H(4)-O(7) bond length is 0.98 Å. There are seven inequivalent O sites. In the first O site, O(7) is bonded in a distorted tetrahedral geometry to three equivalent Zn(1) and one H(4) atom. In the second O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(7) atom. In the third O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(7) atom. In the fourth O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one C(8) atom. In the fifth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one C(8) atom. In the sixth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(9) atom. In the seventh O site, O(6) is bonded in a single-bond geometry to one C(9) atom. Linkers: 12 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 4 O=[C]O[Zn]1O[C]O[Zn](O[C]=O)O[C]O[Zn](O)(O[C]=O)O[C]O1 ,3 [C]1O[Zn]23O[C]O[Zn](O1)(O[C]O2)O[C]O3. RCSR code: idp. The MOF has largest included sphere 13.77 A, density 0.96 g/cm3, surface area 3520.87 m2/g, accessible volume 0.63 cm3/g

ZOZCIC_clean

U2H30(C9O4)3(CH)6(CH2)3 crystallizes in the triclinic P1 space group. The structure consists of twelve 02329_fluka molecules and six 02329_fluka molecules inside a U2H30(C9O4)3 framework. In the U2H30(C9O4)3 framework, there are four inequivalent U sites. In the first U site, U(1) is bonded in a hexagonal planar geometry to one O(1), one O(10), one O(2), one O(5), one O(6), and one O(9) atom. The U(1)-O(1) bond length is 2.56 Å. The U(1)-O(10) bond length is 2.49 Å. The U(1)-O(2) bond length is 2.42 Å. The U(1)-O(5) bond length is 2.52 Å. The U(1)-O(6) bond length is 2.44 Å. The U(1)-O(9) bond length is 2.45 Å. In the second U site, U(2) is bonded in a hexagonal planar geometry to one O(11), one O(12), one O(13), one O(14), one O(3), and one O(4) atom. The U(2)-O(11) bond length is 2.46 Å. The U(2)-O(12) bond length is 2.54 Å. The U(2)-O(13) bond length is 2.44 Å. The U(2)-O(14) bond length is 2.44 Å. The U(2)-O(3) bond length is 2.47 Å. The U(2)-O(4) bond length is 2.52 Å. In the third U site, U(3) is bonded in a hexagonal planar geometry to one O(15), one O(16), one O(17), one O(18), one O(23), and one O(24) atom. The U(3)-O(15) bond length is 2.54 Å. The U(3)-O(16) bond length is 2.41 Å. The U(3)-O(17) bond length is 2.47 Å. The U(3)-O(18) bond length is 2.44 Å. The U(3)-O(23) bond length is 2.45 Å. The U(3)-O(24) bond length is 2.50 Å. In the fourth U site, U(4) is bonded in a hexagonal planar geometry to one O(19), one O(20), one O(21), one O(22), one O(7), and one O(8) atom. The U(4)-O(19) bond length is 2.46 Å. The U(4)-O(20) bond length is 2.45 Å. The U(4)-O(21) bond length is 2.43 Å. The U(4)-O(22) bond length is 2.49 Å. The U(4)-O(7) bond length is 2.46 Å. The U(4)-O(8) bond length is 2.45 Å. There are fifty-four inequivalent C sites. In the first C site, C(1) is bonded to one C(11), one C(2), one C(6), and one C(7) atom to form corner-sharing CC4 tetrahedra. The C(1)-C(11) bond length is 1.52 Å. The C(1)-C(2) bond length is 1.53 Å. The C(1)-C(6) bond length is 1.53 Å. The C(1)-C(7) bond length is 1.53 Å. In the second C site, C(2) is bonded in a water-like geometry to one C(1); one C(3); and two equivalent H(1,2) atoms. The C(2)-C(3) bond length is 1.53 Å. Both C(2)-H(1,2) bond lengths are 0.99 Å. In the third C site, C(3) is bonded to one C(12), one C(2), one C(4), and one C(9) atom to form corner-sharing CC4 tetrahedra. The C(3)-C(12) bond length is 1.51 Å. The C(3)-C(4) bond length is 1.53 Å. The C(3)-C(9) bond length is 1.55 Å. In the fourth C site, C(4) is bonded in a water-like geometry to one C(3) and two equivalent H(3,4,11,12) atoms. Both C(4)-H(3,4,11,12) bond lengths are 0.99 Å. In the fifth C site, C(6) is bonded in a water-like geometry to one C(1) and two equivalent H(6,7,31,32) atoms. Both C(6)-H(6,7,31,32) bond lengths are 0.99 Å. In the sixth C site, C(7) is bonded in a water-like geometry to one C(1) and two equivalent H(8,9,73,74) atoms. Both C(7)-H(8,9,73,74) bond lengths are 0.99 Å. In the seventh C site, C(9) is bonded in a water-like geometry to one C(3) and two equivalent H(3,4,11,12) atoms. Both C(9)-H(3,4,11,12) bond lengths are 0.99 Å. In the eighth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(1), 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 1.26 Å. In the ninth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(3), one O(3), and one O(4) atom. The C(12)-O(3) bond length is 1.29 Å. The C(12)-O(4) bond length is 1.26 Å. In the tenth C site, C(13) is bonded to one C(14), one C(18), one C(19), and one C(23) atom to form corner-sharing CC4 tetrahedra. The C(13)-C(14) bond length is 1.56 Å. The C(13)-C(18) bond length is 1.57 Å. The C(13)-C(19) bond length is 1.50 Å. The C(13)-C(23) bond length is 1.52 Å. In the eleventh C site, C(14) is bonded in a water-like geometry to one C(13); one C(15); and two equivalent H(15,16) atoms. The C(14)-C(15) bond length is 1.54 Å. Both C(14)-H(15,16) bond lengths are 0.99 Å. In the twelfth C site, C(15) is bonded to one C(14), one C(16), one C(21), and one C(24) atom to form corner-sharing CC4 tetrahedra. The C(15)-C(16) bond length is 1.53 Å. The C(15)-C(21) bond length is 1.55 Å. The C(15)-C(24) bond length is 1.50 Å. In the thirteenth C site, C(16) is bonded in a water-like geometry to one C(15) and two equivalent H(17,18) atoms. Both C(16)-H(17,18) bond lengths are 0.99 Å. In the fourteenth C site, C(18) is bonded in a water-like geometry to one C(13) and two equivalent H(20,21) atoms. Both C(18)-H(20,21) bond lengths are 0.99 Å. In the fifteenth C site, C(19) is bonded in a water-like geometry to one C(13) and two equivalent H(22,23) atoms. Both C(19)-H(22,23) bond lengths are 0.99 Å. In the sixteenth C site, C(21) is bonded in a water-like geometry to one C(15) and two equivalent H(25,26) atoms. Both C(21)-H(25,26) bond lengths are 0.99 Å. In the seventeenth C site, C(23) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(5), and one O(6) atom. The C(23)-O(5) bond length is 1.25 Å. The C(23)-O(6) bond length is 1.28 Å. In the eighteenth C site, C(24) is bonded in a distorted trigonal planar geometry to one C(15), one O(7), and one O(8) atom. The C(24)-O(7) bond length is 1.29 Å. The C(24)-O(8) bond length is 1.27 Å. In the nineteenth C site, C(25) is bonded to one C(26), one C(30), one C(31), and one C(35) atom to form corner-sharing CC4 tetrahedra. The C(25)-C(26) bond length is 1.53 Å. The C(25)-C(30) bond length is 1.56 Å. The C(25)-C(31) bond length is 1.53 Å. The C(25)-C(35) bond length is 1.49 Å. In the twentieth C site, C(26) is bonded in a water-like geometry to one C(25); one C(27); and two equivalent H(29,30) atoms. The C(26)-C(27) bond length is 1.54 Å. Both C(26)-H(29,30) bond lengths are 0.99 Å. In the twenty-first C site, C(27) is bonded to one C(26), one C(28), one C(33), and one C(36) atom to form corner-sharing CC4 tetrahedra. The C(27)-C(28) bond length is 1.55 Å. The C(27)-C(33) bond length is 1.52 Å. The C(27)-C(36) bond length is 1.53 Å. In the twenty-second C site, C(28) is bonded in a water-like geometry to one C(27) and two equivalent H(6,7,31,32) atoms. Both C(28)-H(6,7,31,32) bond lengths are 0.99 Å. In the twenty-third C site, C(30) is bonded in a water-like geometry to one C(25) and two equivalent H(34,35) atoms. Both C(30)-H(34,35) bond lengths are 0.99 Å. In the twenty-fourth C site, C(31) is bonded in a water-like geometry to one C(25) and two equivalent H(36,37) atoms. Both C(31)-H(36,37) bond lengths are 0.99 Å. In the twenty-fifth C site, C(33) is bonded in a water-like geometry to one C(27), one H(39), and one H(40) atom. The C(33)-H(39) bond length is 0.99 Å. The C(33)-H(40) bond length is 0.99 Å. In the twenty-sixth C site, C(35) is bonded in a distorted bent 120 degrees geometry to one C(25), one O(10), and one O(9) atom. The C(35)-O(10) bond length is 1.30 Å. The C(35)-O(9) bond length is 1.25 Å. In the twenty-seventh C site, C(36) is bonded in a distorted trigonal planar geometry to one C(27), one O(11), and one O(12) atom. The C(36)-O(11) bond length is 1.26 Å. The C(36)-O(12) bond length is 1.28 Å. In the twenty-eighth C site, C(37) is bonded to one C(38), one C(42), one C(43), and one C(47) atom to form corner-sharing CC4 tetrahedra. The C(37)-C(38) bond length is 1.53 Å. The C(37)-C(42) bond length is 1.53 Å. The C(37)-C(43) bond length is 1.53 Å. The C(37)-C(47) bond length is 1.51 Å. In the twenty-ninth C site, C(38) is bonded in a water-like geometry to one C(37), one C(39), one H(43), and one H(44) atom. The C(38)-C(39) bond length is 1.52 Å. The C(38)-H(43) bond length is 0.99 Å. The C(38)-H(44) bond length is 0.99 Å. In the thirtieth C site, C(39) is bonded to one C(38), one C(40), one C(45), and one C(48) atom to form corner-sharing CC4 tetrahedra. The C(39)-C(40) bond length is 1.57 Å. The C(39)-C(45) bond length is 1.56 Å. The C(39)-C(48) bond length is 1.49 Å. In the thirty-first C site, C(40) is bonded in a water-like geometry to one C(39) and two equivalent H(45,46) atoms. Both C(40)-H(45,46) bond lengths are 0.99 Å. In the thirty-second C site, C(42) is bonded in a water-like geometry to one C(37) and two equivalent H(48,49) atoms. Both C(42)-H(48,49) bond lengths are 0.99 Å. In the thirty-third C site, C(43) is bonded in a water-like geometry to one C(37), one H(50), and one H(51) atom. The C(43)-H(50) bond length is 0.99 Å. The C(43)-H(51) bond length is 0.99 Å. In the thirty-fourth C site, C(45) is bonded in a water-like geometry to one C(39), one H(53), and one H(54) atom. The C(45)-H(53) bond length is 0.99 Å. The C(45)-H(54) bond length is 0.99 Å. In the thirty-fifth C site, C(47) is bonded in a distorted bent 120 degrees geometry to one C(37), one O(13), and one O(14) atom. The C(47)-O(13) bond length is 1.28 Å. The C(47)-O(14) bond length is 1.27 Å. In the thirty-sixth C site, C(48) is bonded in a distorted trigonal planar geometry to one C(39), one O(15), and one O(16) atom. The C(48)-O(15) bond length is 1.31 Å. The C(48)-O(16) bond length is 1.26 Å. In the thirty-seventh C site, C(49) is bonded to one C(50), one C(54), one C(55), and one C(59) atom to form corner-sharing CC4 tetrahedra. The C(49)-C(50) bond length is 1.55 Å. The C(49)-C(54) bond length is 1.52 Å. The C(49)-C(55) bond length is 1.54 Å. The C(49)-C(59) bond length is 1.52 Å. In the thirty-eighth C site, C(50) is bonded in a water-like geometry to one C(49); one C(51); and two equivalent H(57,58) atoms. The C(50)-C(51) bond length is 1.50 Å. Both C(50)-H(57,58) bond lengths are 0.99 Å. In the thirty-ninth C site, C(51) is bonded to one C(50), one C(52), one C(57), and one C(60) atom to form corner-sharing CC4 tetrahedra. The C(51)-C(52) bond length is 1.51 Å. The C(51)-C(57) bond length is 1.56 Å. The C(51)-C(60) bond length is 1.51 Å. In the fortieth C site, C(52) is bonded in a water-like geometry to one C(51) and two equivalent H(59,60) atoms. Both C(52)-H(59,60) bond lengths are 0.99 Å. In the forty-first C site, C(54) is bonded in a water-like geometry to one C(49); one H(62,64,65); and one H(63) atom. The C(54)-H(62,64,65) bond length is 0.99 Å. The C(54)-H(63) bond length is 0.99 Å. In the forty-second C site, C(55) is bonded in a water-like geometry to one C(49) and two equivalent H(62,64,65) atoms. Both C(55)-H(62,64,65) bond lengths are 0.99 Å. In the forty-third C site, C(57) is bonded in a water-like geometry to one C(51) and two equivalent H(67,68) atoms. Both C(57)-H(67,68) bond lengths are 0.99 Å. In the forty-fourth C site, C(59) is bonded in a distorted bent 120 degrees geometry to one C(49), one O(17), and one O(18) atom. The C(59)-O(17) bond length is 1.27 Å. The C(59)-O(18) bond length is 1.28 Å. In the forty-fifth C site, C(60) is bonded in a distorted trigonal planar geometry to one C(51), one O(19), and one O(20) atom. The C(60)-O(19) bond length is 1.27 Å. The C(60)-O(20) bond length is 1.26 Å. In the forty-sixth C site, C(61) is bonded to one C(62), one C(66), one C(67), and one C(71) atom to form corner-sharing CC4 tetrahedra. The C(61)-C(62) bond length is 1.55 Å. The C(61)-C(66) bond length is 1.56 Å. The C(61)-C(67) bond length is 1.52 Å. The C(61)-C(71) bond length is 1.51 Å. In the forty-seventh C site, C(62) is bonded in a water-like geometry to one C(61); one C(63); and two equivalent H(71,72) atoms. The C(62)-C(63) bond length is 1.54 Å. Both C(62)-H(71,72) bond lengths are 0.99 Å. In the forty-eighth C site, C(63) is bonded to one C(62), one C(64), one C(69), and one C(72) atom to form corner-sharing CC4 tetrahedra. The C(63)-C(64) bond length is 1.52 Å. The C(63)-C(69) bond length is 1.52 Å. The C(63)-C(72) bond length is 1.51 Å. In the forty-ninth C site, C(64) is bonded in a water-like geometry to one C(63) and two equivalent H(8,9,73,74) atoms. Both C(64)-H(8,9,73,74) bond lengths are 0.99 Å. In the fiftieth C site, C(66) is bonded in a water-like geometry to one C(61) and two equivalent H(76,77) atoms. Both C(66)-H(76,77) bond lengths are 0.99 Å. In the fifty-first C site, C(67) is bonded in a water-like geometry to one C(61) and two equivalent H(78,79) atoms. Both C(67)-H(78,79) bond lengths are 0.99 Å. In the fifty-second C site, C(69) is bonded in a water-like geometry to one C(63) and two equivalent H(81,82) atoms. Both C(69)-H(81,82) bond lengths are 0.99 Å. In the fifty-third C site, C(71) is bonded in a distorted trigonal planar geometry to one C(61), one O(21), and one O(22) atom. The C(71)-O(21) bond length is 1.29 Å. The C(71)-O(22) bond length is 1.24 Å. In the fifty-fourth C site, C(72) is bonded in a distorted bent 120 degrees geometry to one C(63), one O(23), and one O(24) atom. The C(72)-O(23) bond length is 1.25 Å. The C(72)-O(24) bond length is 1.29 Å. There are thirty-one inequivalent H sites. In the first H site, H(1,2) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(3,4,11,12) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(6,7,31,32) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(8,9,73,74) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(15,16) is bonded in a single-bond geometry to one C(14) atom. In the sixth H site, H(17,18) is bonded in a single-bond geometry to one C(16) atom. In the seventh H site, H(20,21) is bonded in a single-bond geometry to one C(18) atom. In the eighth H site, H(22,23) is bonded in a single-bond geometry to one C(19) atom. In the ninth H site, H(25,26) is bonded in a single-bond geometry to one C(21) atom. In the tenth H site, H(29,30) is bonded in a single-bond geometry to one C(26) atom. In the eleventh H site, H(34,35) is bonded in a single-bond geometry to one C(30) atom. In the twelfth H site, H(36,37) is bonded in a single-bond geometry to one C(31) atom. In the thirteenth H site, H(39) is bonded in a single-bond geometry to one C(33) atom. In the fourteenth H site, H(40) is bonded in a single-bond geometry to one C(33) atom. In the fifteenth H site, H(43) is bonded in a single-bond geometry to one C(38) atom. In the sixteenth H site, H(44) is bonded in a single-bond geometry to one C(38) atom. In the seventeenth H site, H(45,46) is bonded in a single-bond geometry to one C(40) atom. In the eighteenth H site, H(48,49) is bonded in a single-bond geometry to one C(42) atom. In the nineteenth H site, H(50) is bonded in a single-bond geometry to one C(43) atom. In the twentieth H site, H(51) is bonded in a single-bond geometry to one C(43) atom. In the twenty-first H site, H(53) is bonded in a single-bond geometry to one C(45) atom. In the twenty-second H site, H(54) is bonded in a single-bond geometry to one C(45) atom. In the twenty-third H site, H(57,58) is bonded in a single-bond geometry to one C(50) atom. In the twenty-fourth H site, H(59,60) is bonded in a single-bond geometry to one C(52) atom. In the twenty-fifth H site, H(62,64,65) is bonded in a single-bond geometry to one C(54) atom. In the twenty-sixth H site, H(63) is bonded in a single-bond geometry to one C(54) atom. In the twenty-seventh H site, H(67,68) is bonded in a single-bond geometry to one C(57) atom. In the twenty-eighth H site, H(71,72) is bonded in a single-bond geometry to one C(62) atom. In the twenty-ninth H site, H(76,77) is bonded in a single-bond geometry to one C(66) atom. In the thirtieth H site, H(78,79) is bonded in a single-bond geometry to one C(67) atom. In the thirty-first H site, H(81,82) is bonded in a single-bond geometry to one C(69) atom. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one U(1) and one C(11) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one U(1) and one C(11) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one U(2) and one C(12) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one U(2) and one C(12) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one U(1) and one C(23) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one U(1) and one C(23) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one U(4) and one C(24) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one U(4) and one C(24) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one U(1) and one C(35) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one U(1) and one C(35) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one U(2) and one C(36) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one U(2) and one C(36) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one U(2) and one C(47) atom. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one U(2) and one C(47) atom. In the fifteenth O site, O(15) is bonded in a distorted single-bond geometry to one U(3) and one C(48) atom. In the sixteenth O site, O(16) is bonded in a distorted single-bond geometry to one U(3) and one C(48) atom. In the seventeenth O site, O(17) is bonded in a distorted single-bond geometry to one U(3) and one C(59) atom. In the eighteenth O site, O(18) is bonded in a distorted single-bond geometry to one U(3) and one C(59) atom. In the nineteenth O site, O(19) is bonded in a distorted single-bond geometry to one U(4) and one C(60) atom. In the twentieth O site, O(20) is bonded in a distorted single-bond geometry to one U(4) and one C(60) atom. In the twenty-first O site, O(21) is bonded in a distorted single-bond geometry to one U(4) and one C(71) atom. In the twenty-second O site, O(22) is bonded in a distorted single-bond geometry to one U(4) and one C(71) atom. In the twenty-third O site, O(23) is bonded in a distorted single-bond geometry to one U(3) and one C(72) atom. In the twenty-fourth O site, O(24) is bonded in a distorted single-bond geometry to one U(3) and one C(72) atom. Linkers: 6 [O]C(=O)[C@]12C[C@H]3C[C@H](C[C@](C([O])=O)(C3)C1)C2. Metal clusters: 4 [C]1O[U]23(O1)(O[C]O2)O[C]O3. RCSR code: ths. The MOF has largest included sphere 4.78 A, density 1.71 g/cm3, surface area 3250.37 m2/g, accessible volume 0.28 cm3/g

NAJSUP_clean

EuC19H9O6 crystallizes in the monoclinic C2/c 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 2.38 Å. The Eu(1)-O(2) bond length is 2.42 Å. The Eu(1)-O(3) bond length is 2.38 Å. The Eu(1)-O(5) bond length is 2.45 Å. The Eu(1)-O(6) bond length is 2.47 Å. There is one shorter (2.27 Å) and one longer (2.80 Å) Eu(1)-O(4) bond length. There are nineteen 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 1.40 Å. The C(1)-C(7) bond length is 1.49 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 1.37 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(8) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-C(8) bond length is 1.47 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one H(2) atom. The C(4)-C(5) bond length is 1.37 Å. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(9) atom. The C(5)-C(6) bond length is 1.38 Å. The C(5)-C(9) bond length is 1.50 Å. In the sixth C site, C(6) is bonded in a single-bond geometry to one C(1), one C(5), and one H(3) atom. The C(6)-H(3) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a 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 1.23 Å. The C(7)-O(2) bond length is 1.26 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 1.22 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(18), and one C(5) atom. The C(9)-C(10) bond length is 1.37 Å. The C(9)-C(18) bond length is 1.30 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 1.34 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(17) atom. The C(12)-C(13) bond length is 1.42 Å. The C(12)-C(17) bond length is 1.38 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(12), one C(14), and one H(6) atom. The C(13)-C(14) bond length is 1.29 Å. The C(13)-H(6) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(19) atom. The C(14)-C(15) bond length is 1.38 Å. The C(14)-C(19) bond length is 1.50 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(7) atom. The C(15)-C(16) bond length is 1.38 Å. The C(15)-H(7) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(15), one C(17), and one H(8) atom. The C(16)-C(17) bond length is 1.34 Å. The C(16)-H(8) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a trigonal planar geometry to one C(12), one C(16), and one C(18) atom. The C(17)-C(18) bond length is 1.42 Å. In the eighteenth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(17), one C(9), and one H(9) atom. The C(18)-H(9) bond length is 0.93 Å. In the nineteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(5), and one O(6) atom. The C(19)-O(5) bond length is 1.20 Å. The C(19)-O(6) bond length is 1.22 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(10) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(11) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(13) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(15) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(16) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(18) 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 Eu(1) and one C(7) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Eu(1) and one C(7) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one Eu(1) and one C(8) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Eu(1) and one C(8) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Eu(1) and one C(19) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Eu(1) and one C(19) atom. Linkers: 8 [O]C(=O)c1cc(C([O])=O)cc(-c2ccc3cc(C([O])=O)ccc3c2)c1. Metal clusters: 4 [C]1O[Eu]234(O1)O[C]O[Eu]1(O[C]O1)(O[C]O2)(O[C]O3)O[C]O4. The MOF has largest included sphere 6.30 A, density 1.17 g/cm3, surface area 3247.26 m2/g, accessible volume 0.51 cm3/g

GIRXUC_clean

Zn2H3(C3O2)3 crystallizes in the cubic P2_13 space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a trigonal non-coplanar geometry to three equivalent O(1) atoms. All Zn(1)-O(1) bond lengths are 1.92 Å. In the second Zn site, Zn(2) is bonded in a distorted T-shaped geometry to three equivalent O(2) atoms. All Zn(2)-O(2) bond lengths are 2.06 Å. There are three inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(3) and two equivalent C(2) atoms. The C(1)-C(3) bond length is 1.51 Å. There is one shorter (1.36 Å) and one longer (1.43 Å) C(1)-C(2) bond length. In the second C site, C(2) is bonded in a distorted single-bond geometry to two equivalent 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 bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(3)-O(1) bond length is 1.28 Å. The C(3)-O(2) bond length is 1.21 Å. H(1) is bonded in a single-bond geometry to one C(2) 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 Zn(1) and one C(3) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one C(3) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 4 [C]1O[Zn]2O[C]O[Zn](O1)O[C]O2. RCSR code: srs. The MOF has largest included sphere 9.05 A, density 0.77 g/cm3, surface area 3294.45 m2/g, accessible volume 0.96 cm3/g

DIHVIB_clean

CuH2(C3O2)2 crystallizes in the cubic Fm-3m space group. Cu(1) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. All Cu(1)-O(1) bond lengths are 1.85 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 1.39 Å. The C(3)-H(1) bond length is 0.91 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1) and two equivalent C(3) atoms. The C(2)-C(1) bond length is 1.49 Å. In the third C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2) and two equivalent O(1) atoms. Both C(1)-O(1) bond lengths are 1.21 Å. H(1) is bonded in a single-bond geometry to one C(3) atom. O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(1) atom. Linkers: 32 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 24 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: tbo. The MOF has largest included sphere 13.27 A, density 0.88 g/cm3, surface area 3061.16 m2/g, accessible volume 0.77 cm3/g

FESTUT_clean

Zn3P4(HO3)4 crystallizes in the monoclinic P2_1/c space group. There are three 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 a cornercorner with one P(1)HO3 tetrahedra, a cornercorner with one P(2)HO3 tetrahedra, a cornercorner with one P(3)HO3 tetrahedra, and a cornercorner with one P(4)HO3 tetrahedra. The Zn(1)-O(2) bond length is 1.94 Å. The Zn(1)-O(3) bond length is 1.95 Å. The Zn(1)-O(4) bond length is 1.88 Å. The Zn(1)-O(5) bond length is 1.95 Å. In the second Zn site, Zn(2) is bonded to one O(1), one O(6), one O(7), and one O(8) atom to form ZnO4 tetrahedra that share a cornercorner with one P(1)HO3 tetrahedra, a cornercorner with one P(2)HO3 tetrahedra, a cornercorner with one P(3)HO3 tetrahedra, and a cornercorner with one P(4)HO3 tetrahedra. The Zn(2)-O(1) bond length is 1.91 Å. The Zn(2)-O(6) bond length is 1.98 Å. The Zn(2)-O(7) bond length is 1.91 Å. The Zn(2)-O(8) bond length is 1.95 Å. In the third Zn site, Zn(3) is bonded to one O(10), one O(11), one O(12), and one O(9) atom to form ZnO4 tetrahedra that share a cornercorner with one P(1)HO3 tetrahedra, a cornercorner with one P(2)HO3 tetrahedra, a cornercorner with one P(3)HO3 tetrahedra, and a cornercorner with one P(4)HO3 tetrahedra. The Zn(3)-O(10) bond length is 1.93 Å. The Zn(3)-O(11) bond length is 1.91 Å. The Zn(3)-O(12) bond length is 1.93 Å. The Zn(3)-O(9) bond length is 1.94 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one H(1), one O(1), one O(10), and one O(2) atom to form distorted PHO3 tetrahedra that share a cornercorner with one Zn(1)O4 tetrahedra, a cornercorner with one Zn(2)O4 tetrahedra, and a cornercorner with one Zn(3)O4 tetrahedra. The P(1)-H(1) bond length is 1.30 Å. The P(1)-O(1) bond length is 1.48 Å. The P(1)-O(10) bond length is 1.53 Å. The P(1)-O(2) bond length is 1.49 Å. In the second P site, P(2) is bonded to one H(2), one O(11), one O(5), and one O(6) atom to form PHO3 tetrahedra that share a cornercorner with one Zn(1)O4 tetrahedra, a cornercorner with one Zn(2)O4 tetrahedra, and a cornercorner with one Zn(3)O4 tetrahedra. The P(2)-H(2) bond length is 1.29 Å. The P(2)-O(11) bond length is 1.51 Å. The P(2)-O(5) bond length is 1.53 Å. The P(2)-O(6) bond length is 1.52 Å. In the third P site, P(3) is bonded to one H(3), one O(4), one O(8), and one O(9) atom to form distorted PHO3 tetrahedra that share a cornercorner with one Zn(1)O4 tetrahedra, a cornercorner with one Zn(2)O4 tetrahedra, and a cornercorner with one Zn(3)O4 tetrahedra. The P(3)-H(3) bond length is 1.32 Å. The P(3)-O(4) bond length is 1.49 Å. The P(3)-O(8) bond length is 1.50 Å. The P(3)-O(9) bond length is 1.52 Å. In the fourth P site, P(4) is bonded to one H(4), one O(12), one O(3), and one O(7) atom to form distorted PHO3 tetrahedra that share a cornercorner with one Zn(1)O4 tetrahedra, a cornercorner with one Zn(2)O4 tetrahedra, and a cornercorner with one Zn(3)O4 tetrahedra. The P(4)-H(4) bond length is 1.31 Å. The P(4)-O(12) bond length is 1.50 Å. The P(4)-O(3) bond length is 1.52 Å. The P(4)-O(7) bond length is 1.51 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one P(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one P(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one P(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one P(4) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zn(2) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Zn(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one P(4) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Zn(1) and one P(3) atom. In the fifth O site, O(5) is bonded in a distorted 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. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Zn(2) and one P(4) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Zn(2) and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Zn(3) and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Zn(3) and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Zn(3) and one P(2) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Zn(3) and one P(4) atom. Linkers: 16 [O][PH]([O])=O. Metal clusters: 12 [Zn]. The MOF has largest included sphere 4.59 A, density 1.91 g/cm3, surface area 3096.96 m2/g, accessible volume 0.29 cm3/g

ROCZAM_clean

Cd3C24H16(N5O4)2 is Hg_xSn structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Cd3C24H16(N5O4)2 clusters. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one N(1), one N(2), one N(3), one O(2), and one O(4) atom to form corner-sharing CdN3O2 square pyramids. The corner-sharing octahedral tilt angles are 71°. The Cd(1)-N(1) bond length is 2.31 Å. The Cd(1)-N(2) bond length is 2.41 Å. The Cd(1)-N(3) bond length is 2.27 Å. The Cd(1)-O(2) bond length is 2.24 Å. The Cd(1)-O(4) bond length is 2.26 Å. In the second Cd site, Cd(2) is bonded to two equivalent N(3), two equivalent O(1), and two equivalent O(3) atoms to form corner-sharing CdN2O4 octahedra. Both Cd(2)-N(3) bond lengths are 2.25 Å. Both Cd(2)-O(1) bond lengths are 2.30 Å. Both Cd(2)-O(3) bond lengths are 2.25 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 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. 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 1.37 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 1.36 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(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 1.32 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(3), 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 N(2) and one H(5) atom. The C(7)-N(2) bond length is 1.33 Å. The C(7)-H(5) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(9) and one H(6,7) atom. The C(8)-C(9) bond length is 1.38 Å. The C(8)-H(6,7) 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 1.38 Å. The C(9)-C(12) bond length is 1.51 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(9) and one H(6,7) atom. The C(10)-H(6,7) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one N(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 0.93 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 1.22 Å. The C(12)-O(4) bond length is 1.23 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 planar geometry to one Cd(1), one C(11), and one C(7) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cd(1), one Cd(2), and one N(4) atom. The N(3)-N(4) bond length is 1.17 Å. In the fourth N site, N(4) is bonded in a linear geometry to one N(3) and one N(5) atom. The N(4)-N(5) bond length is 1.13 Å. In the fifth N site, N(5) is bonded in a single-bond geometry to one N(4) atom. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(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(6,7) is bonded in a single-bond geometry to one C(8) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(11) 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 Cd(2) and one C(6) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Cd(1) and one C(6) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Cd(2) and one C(12) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Cd(1) and one C(12) atom. Linkers: 8 [O]C(=O)c1ccncc1. Metal clusters: 6 [Cd]. The MOF has largest included sphere 5.68 A, density 1.13 g/cm3, surface area 3743.49 m2/g, accessible volume 0.56 cm3/g

KEFBOO_clean

ZnC9H3O4 crystallizes in the trigonal R-3m space group. Zn(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Zn(1)-O(1) bond lengths are 2.04 Å. Both Zn(1)-O(2) bond lengths are 2.05 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(5) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-C(3) bond length is 1.51 Å. The C(1)-C(5) bond length is 1.38 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(4), and one H(1) atom. The C(2)-C(4) bond length is 1.40 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(3)-O(1) bond length is 1.25 Å. The C(3)-O(2) bond length is 1.24 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(6) and two equivalent C(2) atoms. The C(4)-C(6) bond length is 1.49 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to two equivalent C(1) 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 linear geometry to one C(4) and one C(6) atom. The C(6)-C(6) bond length is 1.15 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(5) 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 Zn(1) and one C(3) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Zn(1) and one C(3) atom. Linkers: 3 [O]C(=O)c1cc(C#Cc2cc(C([O])=O)cc(C([O])=O)c2)cc(C([O])=O)c1. Metal clusters: 3 [C]1O[Zn]23O[C]O[Zn](O1)(O[C]O2)O[C]O3. RCSR code: nbo. The MOF has largest included sphere 11.99 A, density 0.72 g/cm3, surface area 3744.48 m2/g, accessible volume 1.07 cm3/g

DUZPUL_clean

ZnH3(C2O)4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(5), one O(6), and one O(8) atom. The Zn(1)-O(1) bond length is 1.96 Å. The Zn(1)-O(3) bond length is 1.99 Å. The Zn(1)-O(5) bond length is 2.04 Å. The Zn(1)-O(6) bond length is 2.44 Å. The Zn(1)-O(8) bond length is 1.96 Å. In the second Zn site, Zn(2) is bonded in a 3-coordinate geometry to one O(2), one O(4), and one O(5) atom. The Zn(2)-O(2) bond length is 2.10 Å. The Zn(2)-O(4) bond length is 2.05 Å. The Zn(2)-O(5) bond length is 2.17 Å. There are sixteen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(7) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-C(6) bond length is 1.39 Å. The C(1)-C(7) bond length is 1.51 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(1) atom. The C(2)-C(3) bond length is 1.36 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 1.40 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(2) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(9) atom. The C(5)-C(6) bond length is 1.37 Å. The C(5)-C(9) bond length is 1.51 Å. In the sixth C site, C(6) is bonded in a single-bond geometry to one C(1), one C(5), and one H(3) atom. The C(6)-H(3) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(7)-O(1) bond length is 1.26 Å. The C(7)-O(2) bond length is 1.23 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 1.25 Å. The C(8)-O(4) bond length is 1.26 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(14), and one C(5) atom. The C(9)-C(10) bond length is 1.38 Å. The C(9)-C(14) 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 H(4) atom. The C(10)-C(11) bond length is 1.38 Å. The C(10)-H(4) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(15) atom. The C(11)-C(12) bond length is 1.37 Å. The C(11)-C(15) bond length is 1.50 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 1.38 Å. The C(12)-H(5) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(16) atom. The C(13)-C(14) bond length is 1.38 Å. The C(13)-C(16) 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 bent 120 degrees geometry to one C(11), one O(5), and one O(6) atom. The C(15)-O(5) bond length is 1.30 Å. The C(15)-O(6) bond length is 1.21 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 1.20 Å. The C(16)-O(8) bond length is 1.29 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(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. There are eight 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(7) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Zn(2) and one C(7) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(8) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Zn(2) and one C(8) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Zn(1), one Zn(2), and one C(15) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Zn(1) and one C(15) 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(1) and one C(16) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)cc(-c2cc(C([O])=O)cc(C([O])=O)c2)c1. Metal clusters: 4 O=[C]O[Zn]1(O[C]=O)O[C]O[Zn]O[C]O1. RCSR code: pts. The MOF has largest included sphere 7.07 A, density 0.92 g/cm3, surface area 3728.27 m2/g, accessible volume 0.70 cm3/g

CAXWIJ_clean

FeC4HO3 crystallizes in the trigonal R-3 space group. Fe(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(3) atoms to form distorted edge-sharing FeO5 square pyramids. The Fe(1)-O(2) bond length is 2.15 Å. There is one shorter (1.98 Å) and one longer (2.09 Å) Fe(1)-O(1) bond length. There is one shorter (1.95 Å) and one longer (2.05 Å) Fe(1)-O(3) bond length. There are four inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.46 Å. The C(1)-O(1) bond length is 1.29 Å. The C(1)-O(2) bond length is 1.45 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 1.43 Å. The C(2)-C(4) bond length is 1.36 Å. In the third C site, C(3) is bonded in a single-bond geometry to one C(2), one C(4), and one O(3) atom. The C(3)-C(4) bond length is 1.45 Å. The C(3)-O(3) bond length is 1.26 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 H(1) atom. The C(4)-H(1) bond length is 1.13 Å. H(1) is bonded in a single-bond geometry to one C(4) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent 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 C(3) atom. Linkers: 3 [O]C(=O)C1=CC(=O)C(C([O])=O)=CC1=O. Metal clusters: 6 [Fe]. The MOF has largest included sphere 11.51 A, density 1.14 g/cm3, surface area 2347.85 m2/g, accessible volume 0.52 cm3/g

HAWWIN_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(1), one O(10), one O(2), one O(5), one O(6), and two equivalent O(9) atoms. The Nd(1)-O(1) bond length is 2.46 Å. The Nd(1)-O(10) bond length is 2.50 Å. The Nd(1)-O(2) bond length is 2.43 Å. The Nd(1)-O(5) bond length is 2.52 Å. The Nd(1)-O(6) bond length is 2.56 Å. There is one shorter (2.44 Å) and one longer (2.80 Å) Nd(1)-O(9) bond length. In the second Nd site, Nd(2) is bonded in a 7-coordinate geometry to one O(11), one O(12), one O(3), one O(7), one O(8), and two equivalent O(4) atoms. The Nd(2)-O(11) bond length is 2.44 Å. The Nd(2)-O(12) bond length is 2.49 Å. The Nd(2)-O(3) bond length is 2.49 Å. The Nd(2)-O(7) bond length is 2.56 Å. The Nd(2)-O(8) bond length is 2.50 Å. There is one shorter (2.46 Å) and one longer (2.72 Å) Nd(2)-O(4) 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 1.36 Å. The C(1)-C(5) bond length is 1.49 Å. The C(1)-S(1) bond length is 1.72 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 1.36 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 1.48 Å. The C(4)-S(1) bond length is 1.72 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(2) atom. The C(5)-O(1) bond length is 1.26 Å. The C(5)-O(2) bond length is 1.24 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 1.24 Å. The C(6)-O(4) bond length is 1.26 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(3) atom. The C(7)-C(11) bond length is 1.48 Å. The C(7)-C(8) bond length is 1.37 Å. The C(7)-S(3) bond length is 1.72 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 1.35 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(3) atom. The C(10)-C(12) bond length is 1.48 Å. The C(10)-S(3) bond length is 1.72 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(5), and one O(6) atom. The C(11)-O(5) bond length is 1.25 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 1.24 Å. The C(12)-O(8) bond length is 1.27 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(2) atom. The C(13)-C(14) bond length is 1.35 Å. The C(13)-C(17) bond length is 1.47 Å. The C(13)-S(2) bond length is 1.71 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 1.35 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(2) atom. The C(16)-C(18) bond length is 1.49 Å. The C(16)-S(2) 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 1.24 Å. The C(17)-O(9) bond length is 1.28 Å. In the eighteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(16), one O(11), and one O(12) atom. The C(18)-O(11) bond length is 1.25 Å. The C(18)-O(12) 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(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(13) and one C(16) atom. In the third S site, S(3) is bonded in an L-shaped geometry to one C(10) and one C(7) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Nd(1) and one C(5) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees 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 3-coordinate geometry to two equivalent 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 an L-shaped geometry to one Nd(1) and one C(11) atom. In the seventh O site, O(7) is bonded in a distorted single-bond 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 2-coordinate geometry to two equivalent Nd(1) and one C(17) atom. In the tenth O site, O(10) is bonded in a water-like geometry to one Nd(1) and one C(17) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees 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 one 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 6.95 A, density 1.04 g/cm3, surface area 3028.68 m2/g, accessible volume 0.66 cm3/g

AWAHEM_clean

U5Mn2P6H12(C2O5)6 crystallizes in the triclinic P-1 space group. There are five inequivalent U sites. In the first U site, U(1) is bonded in a distorted pentagonal planar geometry to one O(11), one O(3), one O(6), and two equivalent O(2) atoms. The U(1)-O(11) bond length is 2.34 Å. The U(1)-O(3) bond length is 2.47 Å. The U(1)-O(6) bond length is 2.27 Å. There is one shorter (2.40 Å) and one longer (2.54 Å) U(1)-O(2) bond length. In the second U site, U(2) is bonded in a distorted pentagonal planar geometry to one O(1), one O(13), one O(14), one O(15), and one O(17) atom. The U(2)-O(1) bond length is 2.28 Å. The U(2)-O(13) bond length is 2.31 Å. The U(2)-O(14) bond length is 2.51 Å. The U(2)-O(15) bond length is 2.59 Å. The U(2)-O(17) bond length is 2.29 Å. In the third U site, U(3) is bonded in a pentagonal planar geometry to one O(12), one O(15), one O(18), one O(22), and one O(25) atom. The U(3)-O(12) bond length is 2.35 Å. The U(3)-O(15) bond length is 2.48 Å. The U(3)-O(18) bond length is 2.35 Å. The U(3)-O(22) bond length is 2.31 Å. The U(3)-O(25) bond length is 2.47 Å. In the fourth U site, U(4) is bonded in a distorted pentagonal planar geometry to one O(16), one O(23), one O(24), one O(25), and one O(26) atom. The U(4)-O(16) bond length is 2.28 Å. The U(4)-O(23) bond length is 2.33 Å. The U(4)-O(24) bond length is 2.50 Å. The U(4)-O(25) bond length is 2.55 Å. The U(4)-O(26) bond length is 2.28 Å. In the fifth U site, U(5) is bonded in a distorted pentagonal planar geometry to one O(21), one O(28), one O(7), and two equivalent O(27) atoms. The U(5)-O(21) bond length is 2.30 Å. The U(5)-O(28) bond length is 2.46 Å. The U(5)-O(7) bond length is 2.28 Å. There is one shorter (2.40 Å) and one longer (2.53 Å) U(5)-O(27) bond length. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(20), one O(3), one O(30), one O(4), and one O(8) atom to form MnO6 octahedra that share a cornercorner with one Mn(2)O5 square pyramid, a cornercorner with one P(1)CO3 tetrahedra, and a cornercorner with one P(2)CO3 tetrahedra. The Mn(1)-O(10) bond length is 2.19 Å. The Mn(1)-O(20) bond length is 2.17 Å. The Mn(1)-O(3) bond length is 2.17 Å. The Mn(1)-O(30) bond length is 2.17 Å. The Mn(1)-O(4) bond length is 2.17 Å. The Mn(1)-O(8) bond length is 2.17 Å. In the second Mn site, Mn(2) is bonded to one O(19), one O(28), one O(8), and two equivalent O(29) atoms to form MnO5 square pyramids that share a cornercorner with one Mn(1)O6 octahedra, a cornercorner with one P(2)CO3 tetrahedra, a cornercorner with one P(6)CO3 tetrahedra, and an edgeedge with one Mn(2)O5 square pyramid. The corner-sharing octahedral tilt angles are 71°. The Mn(2)-O(19) bond length is 2.12 Å. The Mn(2)-O(28) bond length is 2.14 Å. The Mn(2)-O(8) bond length is 2.15 Å. There is one shorter (2.24 Å) and one longer (2.31 Å) Mn(2)-O(29) bond length. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a distorted water-like geometry to one C(2); one P(1); and two equivalent H(1,2) atoms. The C(1)-C(2) bond length is 1.54 Å. The C(1)-P(1) bond length is 1.79 Å. Both C(1)-H(1,2) bond lengths are 0.99 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one O(4), and one O(5) atom. The C(2)-O(4) bond length is 1.25 Å. The C(2)-O(5) bond length is 1.27 Å. In the third C site, C(3) is bonded in a distorted water-like geometry to one C(4), one P(2), one H(3), and one H(4) atom. The C(3)-C(4) bond length is 1.52 Å. The C(3)-P(2) bond length is 1.79 Å. The C(3)-H(3) bond length is 0.99 Å. The C(3)-H(4) bond length is 0.99 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(3), one O(10), and one O(9) atom. The C(4)-O(10) bond length is 1.29 Å. The C(4)-O(9) bond length is 1.25 Å. In the fifth C site, C(5) is bonded in a distorted water-like geometry to one C(6), one P(3), one H(5), and one H(6) atom. The C(5)-C(6) bond length is 1.49 Å. The C(5)-P(3) bond length is 1.82 Å. The C(5)-H(5) bond length is 0.99 Å. The C(5)-H(6) bond length is 0.99 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(5), one O(14), and one O(15) atom. The C(6)-O(14) bond length is 1.26 Å. The C(6)-O(15) bond length is 1.29 Å. In the seventh C site, C(7) is bonded in a distorted water-like geometry to one P(4) and two equivalent H(7,8) atoms. The C(7)-P(4) bond length is 1.79 Å. Both C(7)-H(7,8) bond lengths are 0.99 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one O(19) and one O(20) atom. The C(8)-O(19) bond length is 1.26 Å. The C(8)-O(20) bond length is 1.27 Å. In the ninth C site, C(9) is bonded in a distorted water-like geometry to one C(10); one P(5); and two equivalent H(9,10) atoms. The C(9)-C(10) bond length is 1.50 Å. The C(9)-P(5) bond length is 1.82 Å. Both C(9)-H(9,10) bond lengths are 0.99 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(9), one O(24), and one O(25) atom. The C(10)-O(24) bond length is 1.24 Å. The C(10)-O(25) bond length is 1.30 Å. In the eleventh C site, C(11) is bonded in a distorted water-like geometry to one P(6) and two equivalent H(11,12) atoms. The C(11)-P(6) bond length is 1.79 Å. Both C(11)-H(11,12) bond lengths are 0.99 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one O(29) and one O(30) atom. The C(12)-O(29) bond length is 1.26 Å. The C(12)-O(30) bond length is 1.27 Å. There are six 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 a cornercorner with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 55°. The P(1)-O(1) bond length is 1.49 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 to one C(3), one O(6), one O(7), and one O(8) atom to form PCO3 tetrahedra that share a cornercorner with one Mn(1)O6 octahedra and a cornercorner with one Mn(2)O5 square pyramid. The corner-sharing octahedral tilt angles are 64°. The P(2)-O(6) bond length is 1.52 Å. The P(2)-O(7) bond length is 1.53 Å. The P(2)-O(8) bond length is 1.54 Å. In the third P site, P(3) is bonded in a tetrahedral geometry to one C(5), one O(11), one O(12), and one O(13) atom. The P(3)-O(11) bond length is 1.52 Å. The P(3)-O(12) bond length is 1.53 Å. The P(3)-O(13) bond length is 1.58 Å. In the fourth P site, P(4) is bonded in a tetrahedral geometry to one C(7), one O(16), one O(17), and one O(18) atom. The P(4)-O(16) bond length is 1.51 Å. The P(4)-O(17) bond length is 1.52 Å. The P(4)-O(18) bond length is 1.53 Å. In the fifth P site, P(5) is bonded in a tetrahedral geometry to one C(9), one O(21), one O(22), and one O(23) atom. The P(5)-O(21) bond length is 1.53 Å. The P(5)-O(22) bond length is 1.53 Å. The P(5)-O(23) bond length is 1.54 Å. In the sixth P site, P(6) is bonded to one C(11), one O(26), one O(27), and one O(28) atom to form PCO3 tetrahedra that share a cornercorner with one Mn(2)O5 square pyramid. The P(6)-O(26) bond length is 1.50 Å. The P(6)-O(27) bond length is 1.53 Å. The P(6)-O(28) bond length is 1.54 Å. 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) 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(3) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(5) atom. In the sixth H site, H(7,8) is bonded in a single-bond geometry to one C(7) atom. In the seventh H site, H(9,10) is bonded in a single-bond geometry to one C(9) atom. In the eighth H site, H(11,12) is bonded in a single-bond geometry to one C(11) atom. There are thirty inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one U(2) and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent U(1) and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one U(1), one Mn(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one C(2) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one C(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one U(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one U(5) and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one C(4) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one C(4) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one U(1) and one P(3) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one U(3) and one P(3) atom. In the thirteenth O site, O(13) is bonded in a 2-coordinate geometry to one U(2) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one U(2) and one C(6) atom. In the fifteenth O site, O(15) is bonded in a distorted single-bond geometry to one U(2), one U(3), and one C(6) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 150 degrees geometry to one U(4) and one P(4) atom. In the seventeenth O site, O(17) is bonded in a distorted single-bond geometry to one U(2) and one P(4) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 120 degrees geometry to one U(3) and one P(4) atom. In the nineteenth O site, O(19) is bonded in a distorted bent 120 degrees geometry to one Mn(2) and one C(8) atom. In the twentieth O site, O(20) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one C(8) atom. In the twenty-first O site, O(21) is bonded in a distorted bent 150 degrees geometry to one U(5) and one P(5) atom. In the twenty-second O site, O(22) is bonded in a distorted single-bond geometry to one U(3) and one P(5) atom. In the twenty-third O site, O(23) is bonded in a distorted bent 150 degrees geometry to one U(4) and one P(5) atom. In the twenty-fourth O site, O(24) is bonded in a distorted single-bond geometry to one U(4) and one C(10) atom. In the twenty-fifth O site, O(25) is bonded in a distorted single-bond geometry to one U(3), one U(4), and one C(10) atom. In the twenty-sixth O site, O(26) is bonded in a distorted linear geometry to one U(4) and one P(6) atom. In the twenty-seventh O site, O(27) is bonded in a distorted single-bond geometry to two equivalent U(5) and one P(6) atom. In the twenty-eighth O site, O(28) is bonded in a 3-coordinate geometry to one U(5), one Mn(2), and one P(6) atom. In the twenty-ninth O site, O(29) is bonded in a 3-coordinate geometry to two equivalent Mn(2) and one C(12) atom. In the thirtieth O site, O(30) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one C(12) atom. Linkers: 12 [O]C(=O)CP([O])([O])=O. Metal clusters: 10 [U] ,4 [Mn]. The MOF has largest included sphere 7.66 A, density 2.16 g/cm3, surface area 1815.29 m2/g, accessible volume 0.24 cm3/g

ROYJUM_clean

Ni3C30N15H30O13(C4NH2)3 is Indium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two C4NH2 clusters and two Ni3C30N15H30O13 clusters. In each C4NH2 cluster, there are three inequivalent C sites. In the first C site, C(2) is bonded in a trigonal planar geometry to one C(3) and two equivalent N(3) atoms. The C(2)-C(3) bond length is 1.50 Å. Both C(2)-N(3) bond lengths are 1.33 Å. In the second C site, C(3) is bonded in a trigonal planar geometry to one C(2) and two equivalent C(6) atoms. Both C(3)-C(6) bond lengths are 1.36 Å. In the third C site, C(6) is bonded in a distorted single-bond geometry to one C(3) and one H(3) atom. The C(6)-H(3) bond length is 0.93 Å. N(3) is bonded in a bent 120 degrees geometry to two equivalent C(2) atoms. H(3) is bonded in a single-bond geometry to one C(6) atom. In each Ni3C30N15H30O13 cluster, Ni(1) is bonded to one N(2), one O(2), and four equivalent O(1) atoms to form corner-sharing NiNO5 octahedra. The corner-sharing octahedral tilt angles are 60°. The Ni(1)-N(2) bond length is 2.10 Å. The Ni(1)-O(2) bond length is 1.99 Å. All Ni(1)-O(1) bond lengths are 2.04 Å. There are four inequivalent C sites. In the first C site, C(7) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(4) atom. The C(7)-N(2) bond length is 1.34 Å. The C(7)-H(4) bond length is 0.93 Å. In the second C site, C(1) is bonded in a distorted single-bond geometry to one C(5) and one N(1) atom. The C(1)-C(5) bond length is 1.37 Å. The C(1)-N(1) bond length is 1.39 Å. In the third C site, C(4) is bonded in a bent 120 degrees geometry to one C(5) and two equivalent O(1) atoms. The C(4)-C(5) bond length is 1.49 Å. Both C(4)-O(1) bond lengths are 1.24 Å. In the fourth C site, C(5) is bonded in a trigonal planar geometry to one C(4) and two equivalent C(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one C(1), one H(1), and one H(2) atom. The N(1)-H(1) bond length is 0.86 Å. The N(1)-H(2) bond length is 0.86 Å. In the second N site, N(2) is bonded in a trigonal planar geometry to one Ni(1) and two equivalent C(7) atoms. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(1) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(7) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one C(4) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to three equivalent Ni(1) atoms. Linkers: 4 n1ccc(cc1)C1=NC(=[N]=C([N]1)c1ccncc1)c1ccncc1 ,6 Nc1c(N)c(C([O])=O)c(N)c(N)c1C([O])=O. Metal clusters: 2 [C]1O[Ni]23O[C]O[Ni]45(O1)O[C]O[Ni](O[C]O2)(O[C]O3)(O[C]O4)O5. RCSR code: acs. The MOF has largest included sphere 8.76 A, density 1.06 g/cm3, surface area 3681.44 m2/g, accessible volume 0.57 cm3/g

ZOYKAB_clean

MnC7H3O4CH crystallizes in the tetragonal P4_3 space group. The structure consists of eight 02329_fluka molecules inside a MnC7H3O4 framework. In the MnC7H3O4 framework, 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(2), one O(3), one O(4), one O(6), and one O(8) atom. The Mn(1)-O(1) bond length is 2.08 Å. The Mn(1)-O(2) bond length is 2.28 Å. The Mn(1)-O(3) bond length is 2.29 Å. The Mn(1)-O(4) bond length is 2.25 Å. The Mn(1)-O(6) bond length is 2.12 Å. The Mn(1)-O(8) bond length is 2.17 Å. In the second Mn site, Mn(2) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and one O(7) atom. The Mn(2)-O(2) bond length is 2.29 Å. The Mn(2)-O(3) bond length is 2.54 Å. The Mn(2)-O(4) bond length is 2.19 Å. The Mn(2)-O(5) bond length is 2.08 Å. The Mn(2)-O(7) bond length is 2.05 Å. There are fourteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(1), and one O(2) atom. The C(1)-C(7) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.28 Å. The C(1)-O(2) bond length is 1.27 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(3), and one O(4) atom. The C(2)-C(5) bond length is 1.50 Å. The C(2)-O(3) bond length is 1.26 Å. The C(2)-O(4) bond length is 1.28 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(5), and one O(6) atom. The C(3)-C(11) bond length is 1.50 Å. The C(3)-O(5) bond length is 1.25 Å. The C(3)-O(6) bond length is 1.24 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(7), and one O(8) atom. The C(4)-C(13) bond length is 1.52 Å. The C(4)-O(7) bond length is 1.24 Å. The C(4)-O(8) bond length is 1.25 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(10), one C(2), and one C(6) atom. The C(5)-C(10) bond length is 1.41 Å. The C(5)-C(6) bond length is 1.37 Å. In the sixth C site, C(6) is bonded in a single-bond geometry to one C(5), one C(7), and one H(1) atom. The C(6)-C(7) bond length is 1.41 Å. The C(6)-H(1) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(1), one C(6), and one C(8) atom. The C(7)-C(8) bond length is 1.37 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(7) and one H(2) atom. The C(8)-H(2) bond length is 0.93 Å. In the ninth C site, C(10) is bonded in a distorted single-bond geometry to one C(5) and one H(4) atom. The C(10)-H(4) bond length is 0.96 Å. In the tenth C site, C(11) is bonded in a trigonal planar geometry to one C(12), one C(16), and one C(3) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-C(16) bond length is 1.39 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(5) atom. The C(12)-C(13) bond length is 1.38 Å. The C(12)-H(5) bond length is 0.93 Å. In the twelfth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(4) atom. The C(13)-C(14) bond length is 1.39 Å. In the thirteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13) and one H(6) atom. The C(14)-H(6) bond length is 0.93 Å. In the fourteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(11) and one H(8) atom. The C(16)-H(8) 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(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(4) is bonded in a single-bond geometry to one C(10) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(12) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(14) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(16) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mn(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(2), and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one C(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one C(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Mn(2) and one C(3) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(3) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Mn(2) and one C(4) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(4) atom. Linkers: 8 [O]C(=O)c1cccc(C([O])=O)c1. Metal clusters: 8 [Mn]. The MOF has largest included sphere 3.99 A, density 1.53 g/cm3, surface area 3377.65 m2/g, accessible volume 0.25 cm3/g

OCUMOR_clean

Mn2C16N2H6O13 crystallizes in the monoclinic C2/c space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to one H(6), one O(1), one O(3), one O(5), one O(6), and one O(7) atom. The Mn(1)-H(6) bond length is 1.98 Å. The Mn(1)-O(1) bond length is 2.12 Å. The Mn(1)-O(3) bond length is 2.27 Å. The Mn(1)-O(5) bond length is 2.55 Å. The Mn(1)-O(6) bond length is 2.27 Å. The Mn(1)-O(7) bond length is 2.10 Å. In the second Mn site, Mn(2) is bonded in a square pyramidal geometry to one O(13), one O(2), one O(3), one O(6), and one O(8) atom. The Mn(2)-O(13) bond length is 2.24 Å. The Mn(2)-O(2) bond length is 2.17 Å. The Mn(2)-O(3) bond length is 2.18 Å. The Mn(2)-O(6) bond length is 2.18 Å. The Mn(2)-O(8) bond length is 2.11 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 1.52 Å. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.25 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.36 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(8) atom. The C(4)-C(5) bond length is 1.41 Å. The C(4)-C(8) bond length is 1.52 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 trigonal planar geometry to one C(5), one C(7), and one N(1) atom. The C(6)-C(7) bond length is 1.38 Å. The C(6)-N(1) bond length is 1.43 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(2), one C(6), and one H(2) atom. The C(7)-H(2) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.27 Å. The C(8)-O(4) bond length is 1.23 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(5) atom. The C(9)-C(10) bond length is 1.38 Å. The C(9)-C(14) bond length is 1.40 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 N(2) atom. The C(10)-C(11) bond length is 1.36 Å. The C(10)-N(2) bond length is 1.43 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal planar geometry to one C(10), one C(12), and one H(3) atom. The C(11)-C(12) bond length is 1.40 Å. The C(11)-H(3) 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 1.34 Å. The C(12)-C(16) bond length is 1.52 Å. In the thirteenth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(12), one C(14), and one H(4) atom. The C(13)-C(14) bond length is 1.38 Å. The C(13)-H(4) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(9) atom. The C(14)-C(15) bond length is 1.51 Å. In the fifteenth 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 1.19 Å. The C(15)-O(6) 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(12), 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. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one C(6), one O(11), and one O(12) atom. The N(1)-O(11) bond length is 1.22 Å. The N(1)-O(12) bond length is 1.28 Å. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(10), one O(10), and one O(9) atom. The N(2)-O(10) bond length is 1.16 Å. The N(2)-O(9) bond length is 1.21 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(11) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(13) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(13) atom. The H(5)-O(13) bond length is 0.85 Å. In the sixth H site, H(6) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one O(13) atom. The H(6)-O(13) bond length is 0.85 Å. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Mn(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Mn(2) and one C(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(1), one Mn(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 single-bond geometry to one Mn(1) and one C(15) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Mn(1), one Mn(2), and one C(15) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one C(16) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Mn(2) and one C(16) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one N(2) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one N(2) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one N(1) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one N(1) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal non-coplanar geometry to one Mn(2), one H(5), and one H(6) atom. Linkers: 8 [O]C(=O)c1cc(C([O])=O)c(-c2c(C([O])=O)cc(C([O])=O)cc2[N+](=O)[O-])c([N+](=O)[O-])c1. Metal clusters: 16 [Mn]. The MOF has largest included sphere 5.31 A, density 1.29 g/cm3, surface area 3378.16 m2/g, accessible volume 0.39 cm3/g

LUDVIP_clean

ZnC28H16(N4I)2(ZnC4H4(NI)2)2 is Indium-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight ZnC28H16(N4I)2 clusters and sixteen ZnC4H4(NI)2 clusters. In each ZnC28H16(N4I)2 cluster, Zn(1) is bonded in a distorted tetrahedral geometry to one N(12), one N(6), one I(1), and one I(2) atom. The Zn(1)-N(12) bond length is 2.07 Å. The Zn(1)-N(6) bond length is 2.09 Å. The Zn(1)-I(1) bond length is 2.54 Å. The Zn(1)-I(2) bond length is 2.54 Å. There are twenty-eight inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(16), one N(1), and one N(3) atom. The C(1)-C(16) bond length is 1.48 Å. The C(1)-N(1) bond length is 1.36 Å. The C(1)-N(3) bond length is 1.34 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(11), one N(1), and one N(2) atom. The C(2)-C(11) bond length is 1.50 Å. The C(2)-N(1) bond length is 1.32 Å. The C(2)-N(2) bond length is 1.35 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(6), one N(2), and one N(3) atom. The C(3)-C(6) bond length is 1.47 Å. The C(3)-N(2) bond length is 1.36 Å. The C(3)-N(3) bond length is 1.34 Å. In the fourth C site, C(5) is bonded in a distorted single-bond geometry to one C(6) and one H(2) atom. The C(5)-C(6) bond length is 1.38 Å. The C(5)-H(2) bond length is 0.95 Å. In the fifth C site, C(6) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(7) atom. The C(6)-C(7) bond length is 1.41 Å. In the sixth C site, C(7) is bonded in a distorted single-bond geometry to one C(6) and one H(3) atom. The C(7)-H(3) bond length is 0.95 Å. In the seventh 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 0.95 Å. In the eighth C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(2) atom. The C(11)-C(12) bond length is 1.35 Å. In the ninth C site, C(12) is bonded in a distorted single-bond geometry to one C(11) and one H(7) atom. The C(12)-H(7) bond length is 0.95 Å. In the tenth C site, C(14) is bonded in a distorted trigonal planar geometry to one C(15), one N(6), and one H(9) atom. The C(14)-C(15) bond length is 1.37 Å. The C(14)-N(6) bond length is 1.34 Å. The C(14)-H(9) bond length is 0.95 Å. In the eleventh C site, C(15) is bonded in a distorted single-bond geometry to one C(14), one C(16), and one H(10) atom. The C(15)-C(16) bond length is 1.37 Å. The C(15)-H(10) bond length is 0.95 Å. In the twelfth C site, C(16) is bonded in a trigonal planar geometry to one C(1), one C(15), and one C(17) atom. The C(16)-C(17) bond length is 1.38 Å. In the thirteenth C site, C(17) is bonded in a distorted single-bond geometry to one C(16), one C(18), and one H(11) atom. The C(17)-C(18) bond length is 1.39 Å. The C(17)-H(11) bond length is 0.95 Å. In the fourteenth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(17), one N(6), and one H(12) atom. The C(18)-N(6) bond length is 1.33 Å. The C(18)-H(12) bond length is 0.95 Å. In the fifteenth C site, C(19) is bonded in a distorted trigonal planar geometry to one C(24), one N(7), and one N(9) atom. The C(19)-C(24) bond length is 1.48 Å. The C(19)-N(7) bond length is 1.34 Å. The C(19)-N(9) bond length is 1.33 Å. In the sixteenth C site, C(20) is bonded in a distorted trigonal planar geometry to one C(29), one N(7), and one N(8) atom. The C(20)-C(29) bond length is 1.48 Å. The C(20)-N(7) bond length is 1.33 Å. The C(20)-N(8) bond length is 1.36 Å. In the seventeenth C site, C(21) is bonded in a distorted trigonal planar geometry to one C(34), one N(8), and one N(9) atom. The C(21)-C(34) bond length is 1.49 Å. The C(21)-N(8) bond length is 1.35 Å. The C(21)-N(9) bond length is 1.33 Å. In the eighteenth C site, C(23) is bonded in a distorted single-bond geometry to one C(24) and one H(14) atom. The C(23)-C(24) bond length is 1.40 Å. The C(23)-H(14) bond length is 0.95 Å. In the nineteenth 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 1.39 Å. In the twentieth C site, C(25) is bonded in a distorted single-bond geometry to one C(24) and one H(15) atom. The C(25)-H(15) bond length is 0.95 Å. In the twenty-first C site, C(28) is bonded in a distorted single-bond geometry to one C(29) and one H(18) atom. The C(28)-C(29) bond length is 1.38 Å. The C(28)-H(18) bond length is 0.95 Å. In the twenty-second C site, C(29) is bonded in a trigonal planar geometry to one C(20), one C(28), and one C(30) atom. The C(29)-C(30) bond length is 1.38 Å. In the twenty-third C site, C(30) is bonded in a distorted single-bond geometry to one C(29) and one H(19) atom. The C(30)-H(19) bond length is 0.95 Å. In the twenty-fourth C site, C(32) is bonded in a distorted bent 120 degrees geometry to one C(33), one N(12), and one H(21) atom. The C(32)-C(33) bond length is 1.37 Å. The C(32)-N(12) bond length is 1.34 Å. The C(32)-H(21) bond length is 0.95 Å. In the twenty-fifth C site, C(33) is bonded in a distorted trigonal planar geometry to one C(32), one C(34), and one H(22) atom. The C(33)-C(34) bond length is 1.38 Å. The C(33)-H(22) bond length is 0.95 Å. In the twenty-sixth C site, C(34) is bonded in a trigonal planar geometry to one C(21), one C(33), and one C(35) atom. The C(34)-C(35) bond length is 1.38 Å. In the twenty-seventh C site, C(35) is bonded in a distorted single-bond geometry to one C(34) and one H(23) atom. The C(35)-H(23) bond length is 0.95 Å. In the twenty-eighth C site, C(36) is bonded in a distorted bent 120 degrees geometry to one N(12) and one H(24) atom. The C(36)-N(12) bond length is 1.36 Å. The C(36)-H(24) bond length is 0.95 Å. There are eight inequivalent N sites. In the first N site, N(1) is bonded in a bent 120 degrees geometry to one C(1) and one C(2) atom. In the second N site, N(3) is bonded in a bent 120 degrees geometry to one C(1) and one C(3) atom. In the third N site, N(6) is bonded in a trigonal planar geometry to one Zn(1), one C(14), and one C(18) atom. In the fourth N site, N(8) is bonded in a bent 120 degrees geometry to one C(20) and one C(21) atom. In the fifth N site, N(9) is bonded in a bent 120 degrees geometry to one C(19) and one C(21) atom. In the sixth N site, N(12) is bonded in a trigonal planar geometry to one Zn(1), one C(32), and one C(36) atom. In the seventh N site, N(7) is bonded in a bent 120 degrees geometry to one C(19) and one C(20) atom. In the eighth N site, N(2) is bonded in a bent 120 degrees geometry to one C(2) and one C(3) atom. There are sixteen inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(6) is bonded in a single-bond geometry to one C(10) atom. In the fourth H site, H(7) is bonded in a single-bond geometry to one C(12) atom. In the fifth H site, H(9) is bonded in a single-bond geometry to one C(14) atom. In the sixth H site, H(10) is bonded in a single-bond geometry to one C(15) atom. In the seventh H site, H(11) is bonded in a single-bond geometry to one C(17) atom. In the eighth H site, H(12) is bonded in a single-bond geometry to one C(18) atom. In the ninth H site, H(14) is bonded in a single-bond geometry to one C(23) atom. In the tenth H site, H(15) is bonded in a single-bond geometry to one C(25) atom. In the eleventh H site, H(18) is bonded in a single-bond geometry to one C(28) atom. In the twelfth H site, H(19) is bonded in a single-bond geometry to one C(30) atom. In the thirteenth H site, H(21) is bonded in a single-bond geometry to one C(32) atom. In the fourteenth H site, H(22) is bonded in a single-bond geometry to one C(33) atom. In the fifteenth H site, H(24) is bonded in a single-bond geometry to one C(36) atom. In the sixteenth H site, H(23) is bonded in a single-bond geometry to one C(35) atom. There are two inequivalent I sites. In the first I site, I(2) is bonded in a single-bond geometry to one Zn(1) atom. In the second I site, I(1) is bonded in a single-bond geometry to one Zn(1) atom. In each ZnC4H4(NI)2 cluster, Zn(2) is bonded in a distorted tetrahedral geometry to one N(11), one N(5), one I(3), and one I(4) atom. The Zn(2)-N(11) bond length is 2.07 Å. The Zn(2)-N(5) bond length is 2.07 Å. The Zn(2)-I(3) bond length is 2.64 Å. The Zn(2)-I(4) bond length is 2.63 Å. There are four inequivalent C sites. In the first C site, C(9) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(5) atom. The C(9)-N(5) bond length is 1.33 Å. The C(9)-H(5) bond length is 0.95 Å. In the second C site, C(13) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(8) atom. The C(13)-N(5) bond length is 1.32 Å. The C(13)-H(8) bond length is 0.95 Å. In the third C site, C(27) is bonded in a distorted bent 120 degrees geometry to one N(11) and one H(17) atom. The C(27)-N(11) bond length is 1.34 Å. The C(27)-H(17) bond length is 0.95 Å. In the fourth C site, C(31) is bonded in a distorted bent 120 degrees geometry to one N(11) and one H(20) atom. The C(31)-N(11) bond length is 1.34 Å. The C(31)-H(20) bond length is 0.95 Å. There are two inequivalent N sites. In the first N site, N(5) is bonded in a trigonal planar geometry to one Zn(2), one C(13), and one C(9) atom. In the second N site, N(11) is bonded in a trigonal planar geometry to one Zn(2), one C(27), and one C(31) atom. There are four inequivalent H sites. In the first H site, H(17) is bonded in a single-bond geometry to one C(27) atom. In the second H site, H(20) is bonded in a single-bond geometry to one C(31) atom. In the third H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the fourth H site, H(8) is bonded in a single-bond geometry to one C(13) atom. There are two inequivalent I sites. In the first I site, I(3) is bonded in a single-bond geometry to one Zn(2) atom. In the second I site, I(4) is bonded in a single-bond geometry to one Zn(2) atom. Linkers: 1 [CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH]=[N].[CH]N=[CH].[CH]N=[CH].[CH][C]=[CH].[CH][N].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]#N.[C]#N.[C]/C=C\[N].[C]=N/[C]=N\[C][N].[C]=[C][CH].[C]N([C])[Zn].[C]N([C])[Zn].[C]N=[CH].[C]N=[CH].[C][CH].[C][C].[C][C].[C][C].[C][C].[C][C]/C=C\N=[C].[C][C]=[CH].[C][N].[C][N].[C][N].[C][N].[C][N].[C][N].[C][N].[C][N][C].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[I].[I].[I].[I].[I].[I].[I].[I].[I].[I].[I].[I].[I].[I].[I].[I].[I].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn]. Metal clusters: 3 [Zn]. The MOF has largest included sphere 6.93 A, density 1.60 g/cm3, surface area 3297.19 m2/g, accessible volume 0.34 cm3/g

QQQGTA02_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 2.30 Å. The Cd(1)-O(4) bond length is 2.32 Å. There is one shorter (2.28 Å) and one longer (2.54 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 water-like geometry to one C(3) and two equivalent H(1,2) atoms. The C(2)-C(3) bond length is 1.51 Å. Both C(2)-H(1,2) bond lengths are 0.97 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 1.26 Å. The C(3)-O(4) bond length is 1.25 Å. H(1,2) 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 4.84 A, density 2.06 g/cm3, surface area 2645.46 m2/g, accessible volume 0.27 cm3/g

ETEPID_clean

RbC42N28H42O15 crystallizes in the tetragonal I4_1 space group. Rb(1) is bonded in a 7-coordinate geometry to one H(17), one O(12), one O(3), two equivalent O(1), and two equivalent O(2) atoms. The Rb(1)-H(17) bond length is 3.04 Å. The Rb(1)-O(12) bond length is 2.95 Å. The Rb(1)-O(3) bond length is 3.15 Å. There is one shorter (2.87 Å) and one longer (3.12 Å) Rb(1)-O(1) bond length. There is one shorter (2.81 Å) and one longer (2.93 Å) Rb(1)-O(2) bond length. There are forty-two 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 O(2) atom. The C(1)-N(1) bond length is 1.35 Å. The C(1)-N(2) bond length is 1.37 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(2) is bonded in a 3-coordinate geometry to one N(1), one N(3), and one H(1) atom. The C(2)-N(1) bond length is 1.44 Å. The C(2)-N(3) bond length is 1.48 Å. The C(2)-H(1) bond length is 0.99 Å. In the third C site, C(3) is bonded in a 3-coordinate geometry to one N(2), one N(4), and one H(2) atom. The C(3)-N(2) bond length is 1.45 Å. The C(3)-N(4) bond length is 1.45 Å. The C(3)-H(2) bond length is 0.99 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one N(3), one N(4), and one O(9) atom. The C(4)-N(3) bond length is 1.39 Å. The C(4)-N(4) bond length is 1.37 Å. The C(4)-O(9) bond length is 1.21 Å. In the fifth C site, C(5) is bonded in a tetrahedral geometry to one N(2), one N(5), one H(3), and one H(4) atom. The C(5)-N(2) bond length is 1.41 Å. The C(5)-N(5) bond length is 1.47 Å. The C(5)-H(3) bond length is 0.98 Å. The C(5)-H(4) bond length is 0.98 Å. In the sixth C site, C(6) is bonded in a tetrahedral geometry to one N(4), one N(7), one H(5), and one H(6) atom. The C(6)-N(4) bond length is 1.46 Å. The C(6)-N(7) bond length is 1.39 Å. The C(6)-H(5) bond length is 0.98 Å. The C(6)-H(6) bond length is 0.98 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one N(5), one N(6), and one O(3) atom. The C(7)-N(5) bond length is 1.36 Å. The C(7)-N(6) bond length is 1.36 Å. The C(7)-O(3) bond length is 1.24 Å. In the eighth C site, C(8) is bonded in a 3-coordinate geometry to one N(5), one N(7), and one H(7) atom. The C(8)-N(5) bond length is 1.41 Å. The C(8)-N(7) bond length is 1.47 Å. The C(8)-H(7) bond length is 0.99 Å. In the ninth C site, C(9) is bonded in a 3-coordinate geometry to one N(6), one N(8), and one H(8) atom. The C(9)-N(6) bond length is 1.44 Å. The C(9)-N(8) bond length is 1.44 Å. The C(9)-H(8) bond length is 0.99 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one N(7), one N(8), and one O(10) atom. The C(10)-N(7) bond length is 1.36 Å. The C(10)-N(8) bond length is 1.38 Å. The C(10)-O(10) bond length is 1.25 Å. In the eleventh C site, C(11) is bonded in a tetrahedral geometry to one N(6); one N(9); and two equivalent H(9,10) atoms. The C(11)-N(6) bond length is 1.44 Å. The C(11)-N(9) bond length is 1.45 Å. Both C(11)-H(9,10) bond lengths are 0.98 Å. In the twelfth C site, C(12) is bonded in a tetrahedral geometry to one N(11); one N(8); and two equivalent H(11,12) atoms. The C(12)-N(11) bond length is 1.41 Å. The C(12)-N(8) bond length is 1.47 Å. Both C(12)-H(11,12) bond lengths are 0.98 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one N(10), one N(9), and one O(4) atom. The C(13)-N(10) bond length is 1.39 Å. The C(13)-N(9) bond length is 1.36 Å. The C(13)-O(4) bond length is 1.23 Å. In the fourteenth C site, C(14) is bonded in a 3-coordinate geometry to one N(11), one N(9), and one H(13) atom. The C(14)-N(11) bond length is 1.47 Å. The C(14)-N(9) bond length is 1.45 Å. The C(14)-H(13) bond length is 0.99 Å. In the fifteenth C site, C(15) is bonded in a 3-coordinate geometry to one N(10), one N(12), and one H(14) atom. The C(15)-N(10) bond length is 1.41 Å. The C(15)-N(12) bond length is 1.47 Å. The C(15)-H(14) bond length is 0.99 Å. In the sixteenth C site, C(16) is bonded in a trigonal planar geometry to one N(11), one N(12), and one O(11) atom. The C(16)-N(11) bond length is 1.37 Å. The C(16)-N(12) bond length is 1.33 Å. The C(16)-O(11) bond length is 1.24 Å. In the seventeenth C site, C(17) is bonded in a tetrahedral geometry to one N(10); one N(13); and two equivalent H(15,16) atoms. The C(17)-N(10) bond length is 1.41 Å. The C(17)-N(13) bond length is 1.45 Å. Both C(17)-H(15,16) bond lengths are 0.98 Å. In the eighteenth C site, C(18) is bonded in a tetrahedral geometry to one N(12), one N(15), one H(17), and one H(18) atom. The C(18)-N(12) bond length is 1.43 Å. The C(18)-N(15) bond length is 1.43 Å. The C(18)-H(17) bond length is 0.98 Å. The C(18)-H(18) bond length is 0.98 Å. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one N(13), one N(14), and one O(5) atom. The C(19)-N(13) bond length is 1.36 Å. The C(19)-N(14) bond length is 1.35 Å. The C(19)-O(5) bond length is 1.20 Å. In the twentieth C site, C(20) is bonded in a 3-coordinate geometry to one N(13), one N(15), and one H(19) atom. The C(20)-N(13) bond length is 1.47 Å. The C(20)-N(15) bond length is 1.43 Å. The C(20)-H(19) bond length is 0.99 Å. In the twenty-first C site, C(21) is bonded in a 3-coordinate geometry to one N(14), one N(16), and one H(20) atom. The C(21)-N(14) bond length is 1.46 Å. The C(21)-N(16) bond length is 1.47 Å. The C(21)-H(20) bond length is 0.99 Å. In the twenty-second C site, C(22) is bonded in a trigonal planar geometry to one N(15), one N(16), and one O(12) atom. The C(22)-N(15) bond length is 1.37 Å. The C(22)-N(16) bond length is 1.36 Å. The C(22)-O(12) bond length is 1.23 Å. In the twenty-third C site, C(23) is bonded in a tetrahedral geometry to one N(14), one N(17), one H(21), and one H(22) atom. The C(23)-N(14) bond length is 1.45 Å. The C(23)-N(17) bond length is 1.52 Å. The C(23)-H(21) bond length is 0.98 Å. The C(23)-H(22) bond length is 0.98 Å. In the twenty-fourth C site, C(24) is bonded in a tetrahedral geometry to one N(16), one N(19), one H(23), and one H(24) atom. The C(24)-N(16) bond length is 1.47 Å. The C(24)-N(19) bond length is 1.41 Å. The C(24)-H(23) bond length is 0.98 Å. The C(24)-H(24) bond length is 0.98 Å. In the twenty-fifth C site, C(25) is bonded in a trigonal planar geometry to one N(17), one N(18), and one O(6) atom. The C(25)-N(17) bond length is 1.43 Å. The C(25)-N(18) bond length is 1.24 Å. The C(25)-O(6) bond length is 1.26 Å. In the twenty-sixth C site, C(26) is bonded in a 3-coordinate geometry to one N(17), one N(19), and one H(25) atom. The C(26)-N(17) bond length is 1.43 Å. The C(26)-N(19) bond length is 1.41 Å. The C(26)-H(25) bond length is 0.99 Å. In the twenty-seventh C site, C(27) is bonded in a 3-coordinate geometry to one N(18), one N(20), and one H(26) atom. The C(27)-N(18) bond length is 1.47 Å. The C(27)-N(20) bond length is 1.48 Å. The C(27)-H(26) bond length is 0.99 Å. In the twenty-eighth C site, C(28) is bonded in a trigonal planar geometry to one N(19), one N(20), and one O(13) atom. The C(28)-N(19) bond length is 1.32 Å. The C(28)-N(20) bond length is 1.40 Å. The C(28)-O(13) bond length is 1.30 Å. In the twenty-ninth C site, C(29) is bonded in a tetrahedral geometry to one N(18), one N(21), one H(27), and one H(28) atom. The C(29)-N(18) bond length is 1.46 Å. The C(29)-N(21) bond length is 1.46 Å. The C(29)-H(27) bond length is 0.98 Å. The C(29)-H(28) bond length is 0.98 Å. In the thirtieth C site, C(30) is bonded in a tetrahedral geometry to one N(20), one N(23), one H(29), and one H(30) atom. The C(30)-N(20) bond length is 1.51 Å. The C(30)-N(23) bond length is 1.42 Å. The C(30)-H(29) bond length is 0.98 Å. The C(30)-H(30) bond length is 0.98 Å. In the thirty-first C site, C(31) is bonded in a trigonal planar geometry to one N(21), one N(22), and one O(7) atom. The C(31)-N(21) bond length is 1.42 Å. The C(31)-N(22) bond length is 1.33 Å. The C(31)-O(7) bond length is 1.15 Å. In the thirty-second C site, C(32) is bonded in a 4-coordinate geometry to one C(33), one N(21), one N(23), and one H(31) atom. The C(32)-C(33) bond length is 1.50 Å. The C(32)-N(21) bond length is 1.52 Å. The C(32)-N(23) bond length is 1.46 Å. The C(32)-H(31) bond length is 0.99 Å. In the thirty-third C site, C(33) is bonded in a 4-coordinate geometry to one C(32), one N(22), one N(24), and one H(32) atom. The C(33)-N(22) bond length is 1.50 Å. The C(33)-N(24) bond length is 1.50 Å. The C(33)-H(32) bond length is 0.99 Å. In the thirty-fourth C site, C(34) is bonded in a trigonal planar geometry to one N(23), one N(24), and one O(14) atom. The C(34)-N(23) bond length is 1.35 Å. The C(34)-N(24) bond length is 1.41 Å. The C(34)-O(14) bond length is 1.22 Å. In the thirty-fifth C site, C(35) is bonded in a tetrahedral geometry to one N(22), one N(25), one H(33), and one H(34) atom. The C(35)-N(22) bond length is 1.52 Å. The C(35)-N(25) bond length is 1.46 Å. The C(35)-H(33) bond length is 0.98 Å. The C(35)-H(34) bond length is 0.98 Å. In the thirty-sixth C site, C(36) is bonded in a tetrahedral geometry to one N(24), one N(27), one H(35), and one H(36) atom. The C(36)-N(24) bond length is 1.39 Å. The C(36)-N(27) bond length is 1.46 Å. The C(36)-H(35) bond length is 0.98 Å. The C(36)-H(36) bond length is 0.98 Å. In the thirty-seventh C site, C(37) is bonded in a trigonal planar geometry to one N(25), one N(26), and one O(8) atom. The C(37)-N(25) bond length is 1.37 Å. The C(37)-N(26) bond length is 1.30 Å. The C(37)-O(8) bond length is 1.25 Å. In the thirty-eighth C site, C(38) is bonded in a 3-coordinate geometry to one C(39), one N(25), one N(27), and one H(37) atom. The C(38)-C(39) bond length is 1.48 Å. The C(38)-N(25) bond length is 1.48 Å. The C(38)-N(27) bond length is 1.41 Å. The C(38)-H(37) bond length is 0.99 Å. In the thirty-ninth C site, C(39) is bonded in a 4-coordinate geometry to one C(38), one N(26), one N(28), and one H(38) atom. The C(39)-N(26) bond length is 1.47 Å. The C(39)-N(28) bond length is 1.43 Å. The C(39)-H(38) bond length is 0.99 Å. In the fortieth C site, C(40) is bonded in a trigonal planar geometry to one N(27), one N(28), and one O(15) atom. The C(40)-N(27) bond length is 1.33 Å. The C(40)-N(28) bond length is 1.41 Å. The C(40)-O(15) bond length is 1.19 Å. In the forty-first C site, C(41) is bonded in a tetrahedral geometry to one N(1), one N(26), one H(39), and one H(40) atom. The C(41)-N(1) bond length is 1.47 Å. The C(41)-N(26) bond length is 1.43 Å. The C(41)-H(39) bond length is 0.98 Å. The C(41)-H(40) bond length is 0.98 Å. In the forty-second C site, C(42) is bonded in a tetrahedral geometry to one N(28), one N(3), one H(41), and one H(42) atom. The C(42)-N(28) bond length is 1.46 Å. The C(42)-N(3) bond length is 1.46 Å. The C(42)-H(41) bond length is 0.98 Å. The C(42)-H(42) bond length is 0.98 Å. There are twenty-eight inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one C(1), one C(2), and one C(41) 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(5) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(42) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one C(3), one C(4), 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 trigonal planar geometry to one C(11), one C(7), and one C(9) atom. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one C(10), one C(6), and one C(8) atom. In the eighth N site, N(8) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(9) atom. In the ninth N site, N(9) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(14) atom. In the tenth N site, N(10) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(17) atom. In the eleventh N site, N(11) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(16) atom. In the twelfth N site, N(12) is bonded in a trigonal planar geometry to one C(15), one C(16), and one C(18) atom. In the thirteenth N site, N(13) is bonded in a trigonal planar geometry to one C(17), one C(19), and one C(20) atom. In the fourteenth N site, N(14) is bonded in a trigonal planar geometry to one C(19), one C(21), and one C(23) atom. In the fifteenth N site, N(15) is bonded in a trigonal planar geometry to one C(18), one C(20), and one C(22) atom. In the sixteenth N site, N(16) is bonded in a trigonal planar geometry to one C(21), one C(22), and one C(24) atom. In the seventeenth N site, N(17) is bonded in a trigonal planar geometry to one C(23), one C(25), and one C(26) atom. In the eighteenth N site, N(18) is bonded in a trigonal planar geometry to one C(25), one C(27), and one C(29) atom. In the nineteenth N site, N(19) is bonded in a trigonal planar geometry to one C(24), one C(26), and one C(28) atom. In the twentieth N site, N(20) is bonded in a trigonal planar geometry to one C(27), one C(28), and one C(30) atom. In the twenty-first N site, N(21) is bonded in a trigonal planar geometry to one C(29), one C(31), and one C(32) atom. In the twenty-second N site, N(22) is bonded in a trigonal planar geometry to one C(31), one C(33), and one C(35) atom. In the twenty-third N site, N(23) is bonded in a trigonal planar geometry to one C(30), one C(32), and one C(34) atom. In the twenty-fourth N site, N(24) is bonded in a trigonal planar geometry to one C(33), one C(34), and one C(36) atom. In the twenty-fifth N site, N(25) is bonded in a trigonal planar geometry to one C(35), one C(37), and one C(38) atom. In the twenty-sixth N site, N(26) is bonded in a trigonal planar geometry to one C(37), one C(39), and one C(41) atom. In the twenty-seventh N site, N(27) is bonded in a trigonal planar geometry to one C(36), one C(38), and one C(40) atom. In the twenty-eighth N site, N(28) is bonded in a trigonal planar geometry to one C(39), one C(40), and one C(42) atom. There are thirty-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(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(5) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(6) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(6) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(8) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(9) atom. In the ninth H site, H(9,10) is bonded in a single-bond geometry to one C(11) atom. In the tenth H site, H(11,12) is bonded in a single-bond geometry to one C(12) atom. In the eleventh H site, H(13) is bonded in a single-bond geometry to one C(14) atom. In the twelfth H site, H(14) is bonded in a single-bond geometry to one C(15) atom. In the thirteenth H site, H(15,16) is bonded in a single-bond geometry to one C(17) atom. In the fourteenth H site, H(17) is bonded in a single-bond geometry to one Rb(1) and one C(18) atom. In the fifteenth H site, H(18) is bonded in a single-bond geometry to one C(18) atom. In the sixteenth H site, H(19) is bonded in a single-bond geometry to one C(20) atom. In the seventeenth H site, H(20) is bonded in a single-bond geometry to one C(21) atom. In the eighteenth H site, H(21) is bonded in a single-bond geometry to one C(23) atom. In the nineteenth H site, H(22) is bonded in a single-bond geometry to one C(23) atom. In the twentieth H site, H(23) is bonded in a single-bond geometry to one C(24) atom. In the twenty-first H site, H(24) is bonded in a single-bond geometry to one C(24) atom. In the twenty-second H site, H(25) is bonded in a single-bond geometry to one C(26) atom. In the twenty-third H site, H(26) is bonded in a single-bond geometry to one C(27) atom. In the twenty-fourth H site, H(27) is bonded in a single-bond geometry to one C(29) atom. In the twenty-fifth H site, H(28) is bonded in a single-bond geometry to one C(29) atom. In the twenty-sixth H site, H(29) is bonded in a single-bond geometry to one C(30) atom. In the twenty-seventh H site, H(30) is bonded in a single-bond geometry to one C(30) atom. In the twenty-eighth H site, H(31) is bonded in a single-bond geometry to one C(32) atom. In the twenty-ninth H site, H(32) is bonded in a single-bond geometry to one C(33) atom. In the thirtieth H site, H(33) is bonded in a single-bond geometry to one C(35) atom. In the thirty-first H site, H(34) is bonded in a single-bond geometry to one C(35) atom. In the thirty-second H site, H(35) is bonded in a single-bond geometry to one C(36) atom. In the thirty-third H site, H(36) is bonded in a single-bond geometry to one C(36) atom. In the thirty-fourth H site, H(37) is bonded in a single-bond geometry to one C(38) atom. In the thirty-fifth H site, H(38) is bonded in a single-bond geometry to one C(39) atom. In the thirty-sixth H site, H(39) is bonded in a single-bond geometry to one C(41) atom. In the thirty-seventh H site, H(40) is bonded in a single-bond geometry to one C(41) atom. In the thirty-eighth H site, H(41) is bonded in a single-bond geometry to one C(42) atom. In the thirty-ninth H site, H(42) is bonded in a single-bond geometry to one C(42) atom. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Rb(1) and one O(1) atom. The O(1)-O(1) bond length is 1.75 Å. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Rb(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Rb(1) and one C(7) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(13) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one C(19) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one C(25) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one C(31) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one C(37) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one C(4) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one C(10) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one C(16) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Rb(1) and one C(22) atom. In the thirteenth O site, O(13) is bonded in a single-bond geometry to one C(28) atom. In the fourteenth O site, O(14) is bonded in a single-bond geometry to one C(34) atom. In the fifteenth O site, O(15) is bonded in a single-bond geometry to one C(40) atom. Linkers: 8 O=C1N2CN3C(=O)N4CN5C(=O)N6CN7C(=O)N8CN9C(=O)N%10CN%11C(=O)N%12CN%13C(=O)N%14CN1[C@H]1[C@@H]2N2CN%15C(=O)N(CN%16C(=O)N(CN%17C(=O)N(CN%18C(=O)N(CN%19C(=O)N(CN%20C(=O)N(CN1C2=O)[C@H]%14[C@@H]%20%13)[C@H]%12[C@@H]%19%11)[C@H]%10[C@@H]%189)[C@H]8[C@@H]%177)[C@H]6[C@@H]%165)[C@H]4[C@@H]%153. Metal clusters: 4 [CH2].[CH2].[O].[O].[O].[O].[O][O].[O][Rb].[O][Rb]. RCSR code: dia. The MOF has largest included sphere 6.16 A, density 1.11 g/cm3, surface area 4081.10 m2/g, accessible volume 0.45 cm3/g

WOTSEF_clean

CdC12N5H10O crystallizes in the orthorhombic P2_12_12_1 space group. Cd(1) is bonded in a distorted trigonal bipyramidal geometry to one N(1), one N(3), one N(4), one N(5), and one O(1) atom. The Cd(1)-N(1) bond length is 2.48 Å. The Cd(1)-N(3) bond length is 2.33 Å. The Cd(1)-N(4) bond length is 2.46 Å. The Cd(1)-N(5) bond length is 2.33 Å. The Cd(1)-O(1) bond length is 2.32 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(12) and one H(9) atom. The C(1)-C(12) bond length is 1.36 Å. The C(1)-H(9) 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(4) and one H(10) atom. The C(2)-N(4) bond length is 1.33 Å. The C(2)-H(10) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal non-coplanar geometry to one C(11) and three equivalent H(2,4,5) atoms. The C(3)-C(11) bond length is 1.50 Å. All C(3)-H(2,4,5) bond lengths are 0.96 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(11), one C(5), and one N(4) atom. The C(4)-C(11) bond length is 1.47 Å. The C(4)-C(5) bond length is 1.39 Å. The C(4)-N(4) bond length is 1.33 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one N(1), and one H(3) atom. The C(5)-N(1) bond length is 1.33 Å. The C(5)-H(3) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(8), one N(5), and one H(7) atom. The C(6)-C(8) bond length is 1.39 Å. The C(6)-N(5) bond length is 1.33 Å. The C(6)-H(7) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(8) atom. The C(7)-N(1) bond length is 1.33 Å. The C(7)-H(8) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(10), one C(6), and one C(9) atom. The C(8)-C(10) bond length is 1.39 Å. The C(8)-C(9) bond length is 1.49 Å. In the ninth C site, C(9) is bonded in a 2-coordinate geometry to one C(8), one N(2), and one O(1) atom. The C(9)-N(2) bond length is 1.33 Å. The C(9)-O(1) bond length is 1.26 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(8) 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 trigonal planar geometry to one C(3), one C(4), and one N(3) atom. The C(11)-N(3) bond length is 1.29 Å. In the twelfth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(1), one N(5), and one H(1) atom. The C(12)-N(5) bond length is 1.33 Å. The C(12)-H(1) bond length is 0.93 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(5), and one C(7) atom. In the second N site, N(2) is bonded in a distorted water-like geometry to one C(9) and one N(3) atom. The N(2)-N(3) bond length is 1.37 Å. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(11), and one N(2) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Cd(1), one C(2), and one C(4) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Cd(1), one C(12), and one C(6) atom. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(12) atom. In the second H site, H(2,4,5) 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(6) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(6) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(7) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(1) atom. In the eighth H site, H(10) is bonded in a single-bond geometry to one C(2) atom. O(1) is bonded in a distorted single-bond geometry to one Cd(1) and one C(9) atom. Linkers: 4 C/C(=N\[N]C(=O)c1cccnc1)c1cnccn1. Metal clusters: 4 [O][Cd]. The MOF has largest included sphere 5.64 A, density 0.96 g/cm3, surface area 4164.94 m2/g, accessible volume 0.63 cm3/g

YAPLUY_clean

CuH6(C4N3)2 crystallizes in the cubic Ia-3d space group. Cu(1) is bonded in a square pyramidal geometry to one N(1), one N(2), one N(3), one N(4), and one N(5) atom. The Cu(1)-N(1) bond length is 1.95 Å. The Cu(1)-N(2) bond length is 2.20 Å. The Cu(1)-N(3) bond length is 1.96 Å. The Cu(1)-N(4) bond length is 2.00 Å. The Cu(1)-N(5) bond length is 2.08 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 1.33 Å. The C(1)-N(2) bond length is 1.33 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(8) and one N(3) atom. The C(2)-C(8) bond length is 1.48 Å. The C(2)-N(3) bond length is 1.37 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(4), one N(2), and one H(2) atom. The C(3)-C(4) bond length is 1.36 Å. The C(3)-N(2) bond length is 1.35 Å. The C(3)-H(2) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a 3-coordinate geometry to one C(3), one C(7), and one N(1) atom. The C(4)-C(7) bond length is 1.46 Å. The C(4)-N(1) bond length is 1.37 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(3) atom. The C(5)-N(3) bond length is 1.33 Å. The C(5)-N(4) bond length is 1.35 Å. The C(5)-H(3) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(4) atom. The C(6)-N(4) bond length is 1.34 Å. The C(6)-H(4) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a 2-coordinate geometry to one C(4), one N(6), and one H(5) atom. The C(7)-N(6) bond length is 1.30 Å. The C(7)-H(5) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a 3-coordinate geometry to one C(2), one N(5), and one H(6) atom. The C(8)-N(5) bond length is 1.83 Å. The C(8)-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 Cu(1), one C(1), and one C(4) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(1), and one C(3) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(2), and one C(5) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Cu(1), one C(5), and one C(6) atom. In the fifth N site, N(5) is bonded in a 3-coordinate geometry to one Cu(1), one C(8), and one N(6) atom. The N(5)-N(6) bond length is 1.39 Å. In the sixth N site, N(6) is bonded in a distorted single-bond geometry to one C(7) and one N(5) atom. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(7) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(8) atom. Linkers: 8 [CH]C1=CN=C[N]1 ,46 [N][N]/C=C1/C=NC=N1 ,2 [N][N]/C=C1/[CH]N=C[N]1 ,40 [CH]=C1C=NC=N1. Metal clusters: 48 [Cu]. The MOF has largest included sphere 7.79 A, density 0.99 g/cm3, surface area 4141.26 m2/g, accessible volume 0.64 cm3/g

GUTYIE_clean

ZnH2(C5O4)2 crystallizes in the monoclinic C2/c space group. Zn(1) is bonded in a distorted trigonal pyramidal geometry to two equivalent O(1) and two equivalent O(3) atoms. Both Zn(1)-O(1) bond lengths are 1.95 Å. Both Zn(1)-O(3) bond lengths are 1.95 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(3), and one C(4) atom. The C(1)-C(2) bond length is 1.40 Å. The C(1)-C(3) bond length is 1.39 Å. The C(1)-C(4) bond length is 1.51 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(5) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(5) bond length is 1.51 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(1), 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 bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(4)-O(1) bond length is 1.27 Å. The C(4)-O(2) bond length is 1.22 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(2), 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 1.23 Å. H(1) is bonded in a single-bond geometry to one C(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(4) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(4) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(5) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(5) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)c(C([O])=O)cc1C([O])=O. Metal clusters: 4 O=[C]O[Zn](O[C]=O)(O[C]=O)O[C]=O. RCSR code: pts. The MOF has largest included sphere 5.62 A, density 1.08 g/cm3, surface area 3930.69 m2/g, accessible volume 0.55 cm3/g

ZETMES_clean

TbCd2C10H6(N2O5)2 crystallizes in the monoclinic P2_1/c space group. Tb(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(6), one O(8), and two equivalent O(7) atoms. The Tb(1)-O(2) bond length is 2.28 Å. The Tb(1)-O(3) bond length is 2.38 Å. The Tb(1)-O(6) bond length is 2.24 Å. The Tb(1)-O(8) bond length is 2.45 Å. There is one shorter (2.41 Å) and one longer (2.53 Å) Tb(1)-O(7) bond length. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in an octahedral geometry to one N(1), one N(2), one N(3), one O(1), one O(4), and one O(5) atom. The Cd(1)-N(1) bond length is 2.22 Å. The Cd(1)-N(2) bond length is 2.30 Å. The Cd(1)-N(3) bond length is 2.22 Å. The Cd(1)-O(1) bond length is 2.39 Å. The Cd(1)-O(4) bond length is 2.33 Å. The Cd(1)-O(5) bond length is 2.39 Å. In the second Cd site, Cd(2) is bonded in a 6-coordinate geometry to one N(4), one H(6), one O(3), one O(4), one O(8), and one O(9) atom. The Cd(2)-N(4) bond length is 2.24 Å. The Cd(2)-H(6) bond length is 1.98 Å. The Cd(2)-O(3) bond length is 2.46 Å. The Cd(2)-O(4) bond length is 2.38 Å. The Cd(2)-O(8) bond length is 2.40 Å. The Cd(2)-O(9) bond length is 2.30 Å. There are ten inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(2), one C(3), and one N(1) atom. The C(1)-C(2) bond length is 1.48 Å. The C(1)-C(3) bond length is 1.40 Å. The C(1)-N(1) bond length is 1.37 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(2)-O(1) bond length is 1.26 Å. The C(2)-O(2) 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 N(2) atom. The C(3)-C(4) bond length is 1.47 Å. The C(3)-N(2) bond length is 1.37 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(3), and one O(4) atom. The C(4)-O(3) bond length is 1.27 Å. The C(4)-O(4) bond length is 1.27 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(1) atom. The C(5)-N(1) bond length is 1.34 Å. The C(5)-N(2) bond length is 1.32 Å. The C(5)-H(1) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(8) and one N(3) atom. The C(6)-C(8) bond length is 1.39 Å. The C(6)-N(3) bond length is 1.37 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(7)-O(5) bond length is 1.25 Å. The C(7)-O(6) bond length is 1.27 Å. In the eighth C site, C(8) is bonded in a 3-coordinate geometry to one C(6), one C(9), and one N(4) atom. The C(8)-C(9) bond length is 1.46 Å. The C(8)-N(4) bond length is 1.38 Å. In the ninth C site, C(9) is bonded in a bent 120 degrees geometry to one C(8), one O(7), and one O(8) atom. The C(9)-O(7) bond length is 1.28 Å. The C(9)-O(8) bond length is 1.28 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(2) atom. The C(10)-N(3) bond length is 1.34 Å. The C(10)-N(4) bond length is 1.32 Å. The C(10)-H(2) 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(5) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(3), and one C(5) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(10), and one C(6) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Cd(2), one C(10), and one C(8) atom. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(10) atom. In the third H site, H(3) is bonded in a 3-coordinate geometry to one H(5), one O(10), and one O(9) atom. The H(3)-H(5) bond length is 0.35 Å. The H(3)-O(10) bond length is 0.83 Å. The H(3)-O(9) bond length is 0.85 Å. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(9) atom. The H(4)-O(9) bond length is 0.84 Å. In the fifth H site, H(5) is bonded in a single-bond geometry to one H(3) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one Cd(2) and one O(10) atom. The H(6)-O(10) bond length is 0.85 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cd(1) and one C(2) 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 3-coordinate geometry to one Tb(1), one Cd(2), and one C(4) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Cd(1), one Cd(2), and one C(4) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Cd(1) and one C(7) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Tb(1) and one C(7) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to two equivalent Tb(1) and one C(9) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Tb(1), one Cd(2), and one C(9) atom. In the ninth O site, O(9) is bonded in a distorted water-like geometry to one Cd(2), one H(3), and one H(4) atom. In the tenth O site, O(10) is bonded in a distorted water-like geometry to one H(3) and one H(6) atom. Linkers: 5 [O]C(=O)[C]1N=CN=C1C([O])=O ,3 [O]C(=O)C1=C(C([O])=O)N=C[N]1. Metal clusters: 4 [Tb] ,8 [Cd]. The MOF has largest included sphere 4.20 A, density 2.34 g/cm3, surface area 2312.33 m2/g, accessible volume 0.15 cm3/g

COXHIH_clean

Ni(CO2)3 crystallizes in the cubic I4_132 space group. Ni(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. All Ni(1)-O(1) bond lengths are 2.08 Å. C(1) is bonded in a distorted bent 120 degrees geometry to two equivalent O(1) atoms. Both C(1)-O(1) bond lengths are 1.25 Å. O(1) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(1) atom. Linkers: 12 [O]C(=O)C([O])=O. Metal clusters: 8 [Ni]. RCSR code: utp. The MOF has largest included sphere 8.57 A, density 0.71 g/cm3, surface area 3417.60 m2/g, accessible volume 1.09 cm3/g

WOWHEV_clean

V6Ni4C20N8H12O23 crystallizes in the tetragonal I4 space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form VO4 tetrahedra that share a cornercorner with one Ni(1)N2O4 octahedra, a cornercorner with one Ni(2)N2O4 octahedra, and a cornercorner with one V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 31-32°. The V(1)-O(5) bond length is 1.63 Å. The V(1)-O(6) bond length is 1.66 Å. The V(1)-O(7) bond length is 1.78 Å. The V(1)-O(8) bond length is 1.77 Å. In the second V site, V(2) is bonded to one O(10), one O(11), one O(8), and one O(9) atom to form VO4 tetrahedra that share a cornercorner with one Ni(1)N2O4 octahedra, a cornercorner with one Ni(2)N2O4 octahedra, and a cornercorner with one V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 15-23°. The V(2)-O(10) bond length is 1.65 Å. The V(2)-O(11) bond length is 1.81 Å. The V(2)-O(8) bond length is 1.79 Å. The V(2)-O(9) bond length is 1.62 Å. In the third V site, V(3) is bonded in a trigonal non-coplanar geometry to one O(11), one O(12), and one O(7) atom. The V(3)-O(11) bond length is 1.75 Å. The V(3)-O(12) bond length is 1.75 Å. The V(3)-O(7) bond length is 1.74 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one N(1), one N(4), one O(1), one O(2), one O(5), and one O(9) atom to form NiN2O4 octahedra that share a cornercorner with one V(1)O4 tetrahedra and a cornercorner with one V(2)O4 tetrahedra. The Ni(1)-N(1) bond length is 2.06 Å. The Ni(1)-N(4) bond length is 2.07 Å. The Ni(1)-O(1) bond length is 2.08 Å. The Ni(1)-O(2) bond length is 2.04 Å. The Ni(1)-O(5) bond length is 2.08 Å. The Ni(1)-O(9) bond length is 2.03 Å. In the second Ni site, Ni(2) is bonded to one N(2), one N(3), one O(10), one O(3), one O(4), and one O(6) atom to form NiN2O4 octahedra that share a cornercorner with one V(1)O4 tetrahedra and a cornercorner with one V(2)O4 tetrahedra. The Ni(2)-N(2) bond length is 2.07 Å. The Ni(2)-N(3) bond length is 2.11 Å. The Ni(2)-O(10) bond length is 2.03 Å. The Ni(2)-O(3) bond length is 2.07 Å. The Ni(2)-O(4) bond length is 2.02 Å. The Ni(2)-O(6) bond length is 2.09 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 0.93 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(2) atom. The C(2)-N(2) bond length is 1.35 Å. The C(2)-H(2) bond length is 0.93 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(3) atom. The C(3)-N(2) bond length is 1.33 Å. The C(3)-H(3) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one N(1) atom. The C(4)-N(1) bond length is 1.31 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(5)-O(1) bond length is 1.26 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 N(3) and one H(4) atom. The C(6)-N(3) bond length is 1.32 Å. The C(6)-H(4) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(5) atom. The C(7)-N(4) bond length is 1.34 Å. The C(7)-H(5) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(6) atom. The C(8)-N(4) bond length is 1.34 Å. The C(8)-H(6) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one N(3) atom. The C(9)-N(3) bond length is 1.35 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(10)-O(3) bond length is 1.27 Å. The C(10)-O(4) bond length is 1.26 Å. There are four 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(4) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Ni(2), one C(2), and one C(3) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Ni(2), one C(6), and one C(9) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Ni(1), one C(7), and one C(8) atom. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(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(6) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(7) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(8) atom. There are twelve 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(5) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ni(1) and one C(5) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Ni(2) and one C(10) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ni(2) and one C(10) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one Ni(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(1) and one Ni(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one V(2) and one Ni(1) atom. In the tenth O site, O(10) is bonded in a linear geometry to one V(2) and one Ni(2) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one V(2) and one V(3) atom. In the twelfth O site, O(12) is bonded in a linear geometry to two equivalent V(3) atoms. Linkers: 8 [O]C(=O)c1cnccn1. Metal clusters: 12 [V] ,8 [Ni]. The MOF has largest included sphere 4.07 A, density 2.21 g/cm3, surface area 2738.20 m2/g, accessible volume 0.14 cm3/g

BEPVEZ_clean

Cu3H21(C5N2)4 crystallizes in the triclinic P-1 space group. The structure consists of a Cu3H21(C5N2)4 framework. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted trigonal planar geometry to one C(20), one N(5), and one N(6) atom. The Cu(1)-C(20) bond length is 1.85 Å. The Cu(1)-N(5) bond length is 2.03 Å. The Cu(1)-N(6) bond length is 1.93 Å. In the second Cu site, Cu(2) is bonded in a distorted trigonal planar geometry to one C(18), one N(1), and one N(7) atom. The Cu(2)-C(18) bond length is 1.87 Å. The Cu(2)-N(1) bond length is 2.01 Å. The Cu(2)-N(7) bond length is 1.97 Å. In the third Cu site, Cu(3) is bonded in a trigonal planar geometry to one C(19), one N(3), and one N(8) atom. The Cu(3)-C(19) bond length is 1.86 Å. The Cu(3)-N(3) bond length is 2.08 Å. The Cu(3)-N(8) bond length is 1.92 Å. There are twenty 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), one H(2), and one H(3) atom. The C(1)-C(2) bond length is 1.49 Å. The C(1)-H(1) bond length is 0.96 Å. The C(1)-H(2) bond length is 0.96 Å. The C(1)-H(3) bond length is 0.96 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one C(3), and one N(2) atom. The C(2)-C(3) bond length is 1.37 Å. The C(2)-N(2) bond length is 1.33 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 1.40 Å. The C(3)-C(6) bond length is 1.51 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 1.47 Å. The C(4)-N(1) bond length is 1.33 Å. In the fifth C site, C(5) is bonded in a trigonal non-coplanar geometry to one C(4) and three equivalent H(6,7,8) atoms. All C(5)-H(6,7,8) bond lengths are 0.96 Å. In the sixth C site, C(6) is bonded in a water-like geometry to one C(3); one C(7); and two equivalent H(9,10) atoms. The C(6)-C(7) bond length is 1.49 Å. Both C(6)-H(9,10) bond lengths are 0.97 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(6), one C(8), and one N(3) atom. The C(7)-C(8) bond length is 1.38 Å. The C(7)-N(3) bond length is 1.36 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(11) atom. The C(8)-C(9) bond length is 1.36 Å. The C(8)-H(11) 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(8), and one H(12) atom. The C(9)-C(10) bond length is 1.37 Å. The C(9)-H(12) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(11), one C(9), and one H(13) atom. The C(10)-C(11) bond length is 1.38 Å. The C(10)-H(13) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal planar geometry to one C(10), one C(12), and one N(3) atom. The C(11)-C(12) bond length is 1.51 Å. The C(11)-N(3) bond length is 1.33 Å. In the twelfth C site, C(12) is bonded in a water-like geometry to one C(11), one C(15), one H(14), and one H(15) atom. The C(12)-C(15) bond length is 1.51 Å. The C(12)-H(14) bond length is 0.97 Å. The C(12)-H(15) bond length is 0.97 Å. In the thirteenth C site, C(13) is bonded in a trigonal non-coplanar geometry to one C(14) and three equivalent H(16,17,18) atoms. The C(13)-C(14) bond length is 1.50 Å. All C(13)-H(16,17,18) bond lengths are 0.96 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13), one C(15), and one N(4) atom. The C(14)-C(15) bond length is 1.38 Å. The C(14)-N(4) bond length is 1.34 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(16) atom. The C(15)-C(16) bond length is 1.40 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(5) atom. The C(16)-C(17) bond length is 1.49 Å. The C(16)-N(5) bond length is 1.32 Å. In the seventeenth C site, C(17) is bonded in a trigonal non-coplanar geometry to one C(16) and three equivalent H(19,20,21) atoms. All C(17)-H(19,20,21) bond lengths are 0.96 Å. In the eighteenth C site, C(18) is bonded in a linear geometry to one Cu(2) and one N(6) atom. The C(18)-N(6) bond length is 1.15 Å. In the nineteenth C site, C(19) is bonded in a linear geometry to one Cu(3) and one N(7) atom. The C(19)-N(7) bond length is 1.15 Å. In the twentieth C site, C(20) is bonded in a linear geometry to one Cu(1) and one N(8) atom. The C(20)-N(8) bond length is 1.15 Å. There are eight inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Cu(2), one C(4), 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 2-coordinate geometry to one C(2), one N(1), and one H(4) atom. The N(2)-H(4) bond length is 0.86 Å. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cu(3), one C(11), and one C(7) atom. In the fourth N site, N(4) is bonded in a 2-coordinate geometry to one C(14), one N(5), and one H(5) atom. The N(4)-N(5) bond length is 1.36 Å. The N(4)-H(5) bond length is 0.86 Å. In the fifth N site, N(5) is bonded in a 3-coordinate geometry to one Cu(1), one C(16), and one N(4) atom. In the sixth N site, N(6) is bonded in a linear geometry to one Cu(1) and one C(18) atom. In the seventh N site, N(7) is bonded in a linear geometry to one Cu(2) and one C(19) atom. In the eighth N site, N(8) is bonded in a linear geometry to one Cu(3) and one C(20) 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(1) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(1) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one N(2) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one N(4) atom. In the sixth H site, H(6,7,8) is bonded in a single-bond geometry to one C(5) atom. In the seventh H site, H(9,10) is bonded in a single-bond geometry to one C(6) atom. In the eighth H site, H(11) is bonded in a single-bond geometry to one C(8) atom. In the ninth H site, H(12) is bonded in a single-bond geometry to one C(9) atom. In the tenth H site, H(13) is bonded in a single-bond geometry to one C(10) atom. In the eleventh H site, H(14) is bonded in a single-bond geometry to one C(12) atom. In the twelfth H site, H(15) is bonded in a single-bond geometry to one C(12) atom. In the thirteenth H site, H(16,17,18) is bonded in a single-bond geometry to one C(13) atom. In the fourteenth H site, H(19,20,21) is bonded in a single-bond geometry to one C(17) atom. Linkers: 2 Cc1n[nH]c(C)c1Cc1cccc(Cc2c(C)n[nH]c2C)n1. Metal clusters: 6 [Cu]. The MOF has largest included sphere 5.77 A, density 1.27 g/cm3, surface area 4636.29 m2/g, accessible volume 0.32 cm3/g

DUQYEU01_clean

Dy(CO2)4 crystallizes in the monoclinic P2_1/c space group. Dy(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. The Dy(1)-O(1) bond length is 2.39 Å. The Dy(1)-O(2) bond length is 2.43 Å. The Dy(1)-O(3) bond length is 2.43 Å. The Dy(1)-O(4) bond length is 2.42 Å. The Dy(1)-O(5) bond length is 2.39 Å. The Dy(1)-O(6) bond length is 2.47 Å. The Dy(1)-O(7) bond length is 2.44 Å. The Dy(1)-O(8) bond length is 2.38 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(5) atom. The C(1)-O(1) bond length is 1.24 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(4) and one O(6) atom. The C(2)-O(4) bond length is 1.25 Å. The C(2)-O(6) 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(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 distorted bent 120 degrees geometry to one O(7) and one O(8) atom. The C(4)-O(7) bond length is 1.26 Å. The C(4)-O(8) bond length is 1.25 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Dy(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Dy(1) and one C(3) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Dy(1) and one C(3) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Dy(1) and one C(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Dy(1) and one C(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Dy(1) and one C(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Dy(1) and one C(4) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Dy(1) and one C(4) atom. Linkers: 6 [O]C(=O)C([O])=O. Metal clusters: 4 [Dy]. The MOF has largest included sphere 4.86 A, density 1.67 g/cm3, surface area 2267.31 m2/g, accessible volume 0.34 cm3/g

EQAMUG_clean

NdC12H3(NO5)2 crystallizes in the orthorhombic Pbca space group. Nd(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(6), two equivalent O(4), and two equivalent O(5) atoms. The Nd(1)-O(1) bond length is 2.49 Å. The Nd(1)-O(2) bond length is 2.45 Å. The Nd(1)-O(3) bond length is 2.38 Å. The Nd(1)-O(6) bond length is 2.41 Å. There is one shorter (2.52 Å) and one longer (2.64 Å) Nd(1)-O(4) bond length. There is one shorter (2.50 Å) and one longer (2.59 Å) Nd(1)-O(5) bond length. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.49 Å. The C(1)-O(1) bond length is 1.27 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 1.38 Å. The C(2)-C(4) bond length is 1.39 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(8), and one H(1) atom. The C(3)-C(8) bond length is 1.38 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(2) and one H(2) atom. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(4), and one O(5) atom. The C(5)-C(6) bond length is 1.51 Å. The C(5)-O(4) bond length is 1.26 Å. The C(5)-O(5) bond length is 1.25 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(8) atom. The C(6)-C(7) bond length is 1.39 Å. The C(6)-C(8) bond length is 1.37 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 0.93 Å. In the eighth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(3), one C(6), and one N(1) atom. The C(8)-N(1) bond length is 1.46 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(12), one O(3), and one O(6) atom. The C(9)-C(12) bond length is 1.50 Å. The C(9)-O(3) bond length is 1.25 Å. The C(9)-O(6) bond length is 1.26 Å. In the tenth C site, C(10) is bonded in a bent 120 degrees geometry to one C(11) and one C(12) atom. The C(10)-C(11) bond length is 1.39 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 N(2) atom. The C(11)-C(12) bond length is 1.38 Å. The C(11)-N(2) bond length is 1.48 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(9) atom. There are two inequivalent N sites. In the first N site, N(2) is bonded in a trigonal planar geometry to one C(11), one O(10), and one O(9) atom. The N(2)-O(10) bond length is 1.18 Å. The N(2)-O(9) bond length is 1.23 Å. In the second N site, N(1) is bonded in a trigonal planar geometry to one C(8), one O(7), and one O(8) atom. The N(1)-O(7) bond length is 1.22 Å. The N(1)-O(8) bond length is 1.20 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Nd(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Nd(1) 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(9) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to two equivalent Nd(1) and one C(5) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Nd(1) and one C(5) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Nd(1) and one C(9) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one N(1) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one N(1) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one N(2) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one N(2) atom. Linkers: 5 [O]C(=O)c1[c]c([N+](=O)[O-])c(C([O])=O)[c]c1[N+](=O)[O-] ,8 [O]C(=O)c1ccc(C([O])=O)c([N+](=O)[O-])c1. Metal clusters: 8 [Nd]. The MOF has largest included sphere 4.24 A, density 1.82 g/cm3, surface area 2918.37 m2/g, accessible volume 0.21 cm3/g

DOJYAD_clean

DyH6(C7O4)2(CH)2 crystallizes in the orthorhombic Pnna space group. The structure consists of eight 02329_fluka molecules inside a DyH6(C7O4)2 framework. In the DyH6(C7O4)2 framework, Dy(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Both Dy(1)-O(1) bond lengths are 2.48 Å. Both Dy(1)-O(2) bond lengths are 2.60 Å. Both Dy(1)-O(3) bond lengths are 2.30 Å. Both Dy(1)-O(4) bond lengths are 2.29 Å. There are seven 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 1.26 Å. The C(1)-O(2) bond length is 1.27 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(7) bond length is 1.38 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(2) atom. The C(3)-H(2) bond length is 0.95 Å. In the fourth C site, C(5) is bonded in a single-bond geometry to one C(6) and one H(3) atom. The C(5)-C(6) bond length is 1.38 Å. The C(5)-H(3) bond length is 0.88 Å. In the fifth 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 1.50 Å. In the sixth C site, C(7) is bonded in a single-bond geometry to one C(2), one C(6), and one H(1) atom. The C(7)-H(1) bond length is 0.84 Å. In the seventh C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.23 Å. The C(8)-O(4) bond length is 1.25 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(7) 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. There are four inequivalent O sites. In the first O site, O(2) is bonded in a single-bond geometry to one Dy(1) and one C(1) atom. In the second O site, O(3) is bonded in a distorted linear geometry to one Dy(1) and one C(8) atom. In the third O site, O(4) is bonded in a bent 150 degrees geometry to one Dy(1) and one C(8) atom. In the fourth O site, O(1) is bonded in a distorted single-bond geometry to one Dy(1) and one C(1) atom. Linkers: 8 [O]C(=O)c1cccc(C([O])=O)c1. Metal clusters: 4 [Dy]. The MOF has largest included sphere 4.75 A, density 1.79 g/cm3, surface area 3289.15 m2/g, accessible volume 0.20 cm3/g

OWIHUZ_clean

InC8H4O5 crystallizes in the tetragonal I4_122 space group. In(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedral tilt angles are 62°. Both In(1)-O(1) bond lengths are 2.12 Å. Both In(1)-O(2) bond lengths are 2.18 Å. Both In(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 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 1.05 Å. In the second C site, C(5) is bonded in a trigonal planar geometry to one C(5) and two equivalent C(3) atoms. The C(5)-C(5) bond length is 1.51 Å. Both C(5)-C(3) bond lengths are 1.40 Å. In the third C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.46 Å. The C(1)-O(1) bond length is 1.24 Å. The C(1)-O(2) bond length is 1.24 Å. In the fourth C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. The C(2)-C(3) bond length is 1.40 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 1.05 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 0.90 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 In(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one In(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent In(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 [In]. The MOF has largest included sphere 7.38 A, density 1.33 g/cm3, surface area 2901.26 m2/g, accessible volume 0.40 cm3/g

UMOBEF01_clean

CuC21H13O5 crystallizes in the trigonal R-3m space group. Cu(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Cu(1)-O(1) bond lengths are 1.95 Å. Both Cu(1)-O(2) bond lengths are 1.96 Å. There are twelve inequivalent C sites. In the first C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(8) atom. The C(5)-C(4) bond length is 1.36 Å. The C(5)-C(6) bond length is 1.39 Å. The C(5)-C(8) bond length is 1.50 Å. In the second C site, C(6) is bonded in a distorted single-bond geometry to one C(5) and one H(3) atom. The C(6)-H(3) bond length is 0.93 Å. In the third C site, C(7) is bonded in a distorted single-bond geometry to one C(2) and one H(4) atom. The C(7)-C(2) bond length is 1.36 Å. The C(7)-H(4) bond length is 0.93 Å. In the fourth C site, C(8) is bonded in a trigonal planar geometry to one C(11), one C(5), and one C(9) atom. The C(8)-C(11) bond length is 1.39 Å. The C(8)-C(9) bond length is 1.39 Å. In the fifth C site, C(9) is bonded in a distorted single-bond geometry to one C(10), one C(8), and one H(5) atom. The C(9)-C(10) bond length is 1.40 Å. The C(9)-H(5) bond length is 0.93 Å. In the sixth C site, C(10) is bonded in a trigonal planar geometry to one C(10) and two equivalent C(9) atoms. The C(10)-C(10) bond length is 1.47 Å. In the seventh C site, C(11) is bonded in a single-bond geometry to two equivalent C(8) and one O(3) atom. The C(11)-O(3) bond length is 1.40 Å. In the eighth C site, C(12) is bonded in a tetrahedral geometry to one H(7), two equivalent H(6), and one O(3) atom. The C(12)-H(7) bond length is 0.96 Å. Both C(12)-H(6) bond lengths are 0.96 Å. The C(12)-O(3) bond length is 1.40 Å. In the ninth C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.51 Å. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.24 Å. In the tenth C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.38 Å. In the eleventh C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-H(1) bond length is 0.93 Å. In the twelfth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(3), one C(5), and one H(2) atom. The C(4)-H(2) bond length is 0.93 Å. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(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(7) is bonded in a single-bond geometry to one C(12) atom. There are three inequivalent O sites. In the first O site, O(3) is bonded in a water-like geometry to one C(11) and one C(12) atom. In the second O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the third O site, O(2) is bonded in a distorted single-bond geometry to one Cu(1) and one C(1) atom. Linkers: 9 COc1c(-c2ccc(C([O])=O)cc2)cc(-c2cc(-c3ccc(C([O])=O)cc3)c(OC)c(-c3ccc(C([O])=O)cc3)c2)cc1-c1ccc(C([O])=O)cc1. Metal clusters: 9 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: nbo. The MOF has largest included sphere 11.72 A, density 0.51 g/cm3, surface area 4467.93 m2/g, accessible volume 1.58 cm3/g

AXUHAD_clean

CoC12H8(NO2)2(C11H13SO)2 is Indium-derived structured and crystallizes in the tetragonal I4_1/acd space group. The structure is zero-dimensional and consists of eight 15,35,55,75-tetra-tert-butyl-12,32,52,72-tetramethoxy-2,4,6,8-tetrathia-1,3,5,7(1,3)-tetrabenzenacyclooctaphane molecules and sixteen CoC12H8(NO2)2 clusters. In each CoC12H8(NO2)2 cluster, Co(1) is bonded in a square co-planar geometry to one N(1), one N(2), and two equivalent O(2) atoms. The Co(1)-N(1) bond length is 2.13 Å. The Co(1)-N(2) bond length is 2.13 Å. Both Co(1)-O(2) bond lengths are 2.05 Å. There are seven inequivalent C sites. In the first C site, C(17) is bonded in a trigonal planar geometry to one C(18) and two equivalent C(14) atoms. The C(17)-C(18) bond length is 1.48 Å. Both C(17)-C(14) bond lengths are 1.39 Å. In the second C site, C(18) is bonded in a trigonal planar geometry to one C(17) and two equivalent C(15) atoms. Both C(18)-C(15) bond lengths are 1.37 Å. In the third C site, C(13) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(14) atom. The C(13)-N(1) bond length is 1.33 Å. The C(13)-H(14) bond length is 0.95 Å. In the fourth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one O(2) and one O(3) atom. The C(8)-O(2) bond length is 1.27 Å. The C(8)-O(3) bond length is 1.22 Å. In the fifth C site, C(14) is bonded in a distorted single-bond geometry to one C(17) and one H(15) atom. The C(14)-H(15) bond length is 0.95 Å. In the sixth C site, C(15) is bonded in a distorted single-bond geometry to one C(16), one C(18), and one H(16) atom. The C(15)-C(16) bond length is 1.38 Å. The C(15)-H(16) bond length is 0.95 Å. In the seventh C site, C(16) is bonded in a distorted trigonal planar geometry to one C(15), one N(2), and one H(17) atom. The C(16)-N(2) bond length is 1.33 Å. The C(16)-H(17) bond length is 0.95 Å. There are two inequivalent N sites. In the first N site, N(2) is bonded in a trigonal planar geometry to one Co(1) and two equivalent C(16) atoms. In the second N site, N(1) is bonded in a trigonal planar geometry to one Co(1) and two equivalent C(13) atoms. There are four inequivalent H sites. In the first H site, H(17) is bonded in a single-bond geometry to one C(16) atom. In the second H site, H(15) is bonded in a single-bond geometry to one C(14) atom. In the third H site, H(14) is bonded in a single-bond geometry to one C(13) atom. In the fourth H site, H(16) is bonded in a single-bond geometry to one C(15) atom. There are two inequivalent O sites. In the first O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Co(1) and one C(8) atom. In the second O site, O(3) is bonded in a single-bond geometry to one C(8) atom. Linkers: 4 CC(C)(C)c1cc2c(OCC([O])=O)c(c1)Sc1cc(C(C)(C)C)cc(c1OCC([O])=O)Sc1cc(C(C)(C)C)cc(c1OCC([O])=O)Sc1cc(C(C)(C)C)cc(c1OCC([O])=O)S2 ,8 c1cc(-c2ccncc2)ccn1. Metal clusters: 8 O=[C]O[Co]O[C]=O. The MOF has largest included sphere 9.91 A, density 0.79 g/cm3, surface area 5251.63 m2/g, accessible volume 0.74 cm3/g

EBAWIQ_clean

NiC18H12(NO)4(C5H3)2 is Indium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 1,3,5-triisopropenyl benzene molecules and two NiC18H12(NO)4 clusters. In each NiC18H12(NO)4 cluster, there are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted octahedral geometry to one N(3), one N(5), one O(3), one O(4), one O(5), and one O(6) atom. The Ni(1)-N(3) bond length is 2.03 Å. The Ni(1)-N(5) bond length is 2.02 Å. The Ni(1)-O(3) bond length is 2.03 Å. The Ni(1)-O(4) bond length is 2.23 Å. The Ni(1)-O(5) bond length is 2.08 Å. The Ni(1)-O(6) bond length is 2.15 Å. In the second Ni site, Ni(2) is bonded in a square co-planar geometry to two equivalent N(1) and two equivalent O(1) atoms. Both Ni(2)-N(1) bond lengths are 2.07 Å. Both Ni(2)-O(1) bond lengths are 2.04 Å. There are twenty-seven inequivalent C sites. In the first C site, C(15) is bonded in a 3-coordinate geometry to one C(14), one N(6), and one H(12) atom. The C(15)-C(14) bond length is 1.33 Å. The C(15)-N(6) bond length is 1.36 Å. The C(15)-H(12) bond length is 0.93 Å. In the second C site, C(16) is bonded in a trigonal planar geometry to one C(17), one C(21), and one C(42) atom. The C(16)-C(17) bond length is 1.38 Å. The C(16)-C(21) bond length is 1.38 Å. The C(16)-C(42) bond length is 1.51 Å. In the third C site, C(17) is bonded in a distorted single-bond geometry to one C(16) and one H(13) atom. The C(17)-H(13) bond length is 0.93 Å. In the fourth C site, C(30) is bonded in a distorted single-bond geometry to one C(31) and one H(21) atom. The C(30)-C(31) bond length is 1.38 Å. The C(30)-H(21) bond length is 0.93 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(34) atom. The C(31)-C(32) bond length is 1.38 Å. The C(31)-C(34) bond length is 1.49 Å. In the sixth C site, C(32) is bonded in a distorted single-bond geometry to one C(31) and one H(22) atom. The C(32)-H(22) bond length is 0.93 Å. In the seventh C site, C(34) is bonded in a bent 120 degrees geometry to one C(31), one O(3), and one O(4) atom. The C(34)-O(3) bond length is 1.27 Å. The C(34)-O(4) bond length is 1.26 Å. In the eighth C site, C(37) is bonded in a distorted single-bond geometry to one C(38) and one H(25) atom. The C(37)-C(38) bond length is 1.38 Å. The C(37)-H(25) bond length is 0.93 Å. In the ninth C site, C(38) is bonded in a trigonal planar geometry to one C(37), one C(39), and one C(41) atom. The C(38)-C(39) bond length is 1.39 Å. The C(38)-C(41) bond length is 1.49 Å. In the tenth C site, C(42) is bonded in a distorted bent 120 degrees geometry to one C(16), one O(1), and one O(2) atom. The C(42)-O(1) bond length is 1.26 Å. The C(42)-O(2) bond length is 1.25 Å. In the eleventh C site, C(39) is bonded in a distorted single-bond geometry to one C(38) and one H(26) atom. The C(39)-H(26) bond length is 0.93 Å. In the twelfth C site, C(41) is bonded in a distorted bent 120 degrees geometry to one C(38), one O(5), and one O(6) atom. The C(41)-O(5) bond length is 1.27 Å. The C(41)-O(6) bond length is 1.26 Å. In the thirteenth C site, C(21) is bonded in a distorted single-bond geometry to one C(16) and one H(16) atom. The C(21)-H(16) bond length is 0.93 Å. In the fourteenth C site, C(1) is bonded in a distorted single-bond geometry to one C(2), one C(6), and one H(1) atom. The C(1)-C(2) bond length is 1.38 Å. The C(1)-C(6) bond length is 1.39 Å. The C(1)-H(1) bond length is 0.93 Å. In the fifteenth C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one N(2) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-N(2) bond length is 1.43 Å. In the sixteenth C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(2) atom. The C(3)-H(2) bond length is 0.93 Å. In the seventeenth C site, C(4) is bonded in a distorted single-bond geometry to one N(4) atom. The C(4)-N(4) bond length is 1.43 Å. In the eighteenth C site, C(5) is bonded in a distorted single-bond geometry to 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 nineteenth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(1), one C(5), and one N(6) atom. The C(6)-N(6) bond length is 1.42 Å. In the twentieth C site, C(7) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(4) atom. The C(7)-N(1) bond length is 1.31 Å. The C(7)-N(2) bond length is 1.35 Å. The C(7)-H(4) bond length is 0.93 Å. In the twenty-first C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(9), one N(1), and one H(5) atom. The C(8)-C(9) bond length is 1.35 Å. The C(8)-N(1) bond length is 1.37 Å. The C(8)-H(5) bond length is 0.93 Å. In the twenty-second C site, C(9) is bonded in a 3-coordinate geometry to one C(8), one N(2), and one H(6) atom. The C(9)-N(2) bond length is 1.37 Å. The C(9)-H(6) bond length is 0.93 Å. In the twenty-third C site, C(10) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(7) atom. The C(10)-N(3) bond length is 1.31 Å. The C(10)-N(4) bond length is 1.34 Å. The C(10)-H(7) bond length is 0.93 Å. In the twenty-fourth C site, C(11) is bonded in a 3-coordinate geometry to one C(12), one N(4), and one H(8) atom. The C(11)-C(12) bond length is 1.35 Å. The C(11)-N(4) bond length is 1.38 Å. The C(11)-H(8) bond length is 0.93 Å. In the twenty-fifth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(11), one N(3), and one H(9) atom. The C(12)-N(3) bond length is 1.37 Å. The C(12)-H(9) bond length is 0.93 Å. In the twenty-sixth C site, C(13) is bonded in a trigonal planar geometry to one N(5), one N(6), and one H(10) atom. The C(13)-N(5) bond length is 1.30 Å. The C(13)-N(6) bond length is 1.33 Å. The C(13)-H(10) bond length is 0.93 Å. In the twenty-seventh C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(15), one N(5), and one H(11) atom. The C(14)-N(5) bond length is 1.35 Å. The C(14)-H(11) bond length is 0.93 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Ni(2), one C(7), and one C(8) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(2), one C(7), and one C(9) atom. In the third N site, N(5) is bonded in a trigonal planar geometry to one Ni(1), one C(13), and one C(14) atom. In the fourth N site, N(6) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(6) atom. In the fifth N site, N(4) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(4) atom. In the sixth N site, N(3) is bonded in a trigonal planar geometry to one Ni(1), one C(10), and one C(12) atom. There are eighteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(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(7) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(8) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(9) 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(12) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(13) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(14) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(15) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(17) atom. In the fourteenth H site, H(16) is bonded in a single-bond geometry to one C(21) atom. In the fifteenth H site, H(21) is bonded in a single-bond geometry to one C(30) atom. In the sixteenth H site, H(22) is bonded in a single-bond geometry to one C(32) atom. In the seventeenth H site, H(25) is bonded in a single-bond geometry to one C(37) atom. In the eighteenth H site, H(26) is bonded in a single-bond geometry to one C(39) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Ni(2) and one C(42) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(42) atom. In the third O site, O(3) is bonded in an L-shaped geometry to one Ni(1) and one C(34) atom. In the fourth O site, O(4) is bonded in a distorted L-shaped geometry to one Ni(1) and one C(34) atom. In the fifth O site, O(5) is bonded in an L-shaped geometry to one Ni(1) and one C(41) atom. In the sixth O site, O(6) is bonded in an L-shaped geometry to one Ni(1) and one C(41) atom. Linkers: 4 [O]C(=O)c1ccc(-c2cc(-c3ccc(C([O])=O)cc3)cc(-c3ccc(C([O])=O)cc3)c2)cc1 ,4 c1cn(-c2cc(-n3ccnc3)cc(-n3ccnc3)c2)cn1. Metal clusters: 4 [C]1O[Ni]2(O1)O[C]O2 ,2 O=[C]O[Ni]O[C]=O. The MOF has largest included sphere 5.06 A, density 1.16 g/cm3, surface area 4796.08 m2/g, accessible volume 0.44 cm3/g

LITCIC_clean

Ni2C26H12O9(CH3CO)4 crystallizes in the triclinic P-1 space group. The structure consists of eight dimethyl ether molecules inside a Ni2C26H12O9 framework. In the Ni2C26H12O9 framework, there are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(11), one O(12), and two equivalent O(10) atoms to form edge-sharing NiO5 square pyramids. The Ni(1)-O(1) bond length is 2.05 Å. The Ni(1)-O(11) bond length is 2.05 Å. The Ni(1)-O(12) bond length is 2.06 Å. There is one shorter (2.03 Å) and one longer (2.06 Å) Ni(1)-O(10) bond length. In the second Ni site, Ni(2) is bonded in a rectangular see-saw-like geometry to one O(10), one O(13), one O(5), and one O(9) atom. The Ni(2)-O(10) bond length is 1.98 Å. The Ni(2)-O(13) bond length is 2.07 Å. The Ni(2)-O(5) bond length is 2.03 Å. The Ni(2)-O(9) bond length is 2.04 Å. There are twenty-six inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(10), one C(32), and one H(1) atom. The C(1)-C(10) bond length is 1.40 Å. The C(1)-C(32) bond length is 1.40 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(12), one C(3), and one C(4) atom. The C(2)-C(12) bond length is 1.43 Å. The C(2)-C(3) bond length is 1.37 Å. The C(2)-C(4) bond length is 1.46 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(10), one C(2), and one C(4) atom. The C(3)-C(10) bond length is 1.50 Å. The C(3)-C(4) bond length is 1.40 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(11), one C(2), and one C(3) atom. The C(4)-C(11) bond length is 1.42 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(1), and one O(9) atom. The C(5)-C(6) bond length is 1.49 Å. The C(5)-O(1) bond length is 1.26 Å. The C(5)-O(9) bond length is 1.24 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(15), one C(5), and one C(8) atom. The C(6)-C(15) bond length is 1.38 Å. 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(13), one C(20), and one C(9) atom. The C(7)-C(13) bond length is 1.41 Å. The C(7)-C(20) bond length is 1.44 Å. The C(7)-C(9) bond length is 1.40 Å. In the eighth C site, C(8) is bonded in a single-bond geometry to one C(14), one C(6), and one H(2) atom. The C(8)-C(14) 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 trigonal planar geometry to one C(13), one C(14), and one C(7) atom. The C(9)-C(13) bond length is 1.39 Å. The C(9)-C(14) bond length is 1.50 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(1), one C(29), and one C(3) atom. The C(10)-C(29) bond length is 1.39 Å. In the eleventh C site, C(11) is bonded in a single-bond geometry to one C(4) and one H(3) atom. The C(11)-H(3) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a single-bond geometry to one C(2) and one H(4) atom. The C(12)-H(4) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(19), one C(7), and one C(9) atom. The C(13)-C(19) bond length is 1.44 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(17), one C(8), and one C(9) atom. The C(14)-C(17) bond length is 1.40 Å. In the fifteenth C site, C(15) is bonded in a distorted trigonal planar geometry to one C(27), one C(6), and one H(5) atom. The C(15)-C(27) bond length is 1.38 Å. The C(15)-H(5) bond length is 0.93 Å. In the sixteenth C site, C(17) is bonded in a distorted single-bond geometry to one C(14), one C(27), and one H(6) atom. The C(17)-C(27) bond length is 1.39 Å. The C(17)-H(6) bond length is 0.93 Å. In the seventeenth C site, C(19) is bonded in a single-bond geometry to one C(13) and one H(7) atom. The C(19)-H(7) bond length is 0.93 Å. In the eighteenth C site, C(20) is bonded in a distorted single-bond geometry to one C(7) and one H(8) atom. The C(20)-H(8) bond length is 0.93 Å. In the nineteenth C site, C(21) is bonded in a distorted bent 120 degrees geometry to one C(27), one O(7), and one O(8) atom. The C(21)-C(27) bond length is 1.49 Å. The C(21)-O(7) bond length is 1.29 Å. The C(21)-O(8) bond length is 1.22 Å. In the twentieth C site, C(27) is bonded in a trigonal planar geometry to one C(15), one C(17), and one C(21) atom. In the twenty-first C site, C(29) is bonded in a distorted single-bond geometry to one C(10), one C(30), and one H(22) atom. The C(29)-C(30) bond length is 1.39 Å. The C(29)-H(22) bond length is 0.93 Å. In the twenty-second C site, C(30) is bonded in a trigonal planar geometry to one C(29), one C(31), and one C(33) atom. The C(30)-C(31) bond length is 1.40 Å. The C(30)-C(33) bond length is 1.49 Å. In the twenty-third C site, C(31) is bonded in a distorted trigonal planar geometry to one C(30), one C(32), and one H(23) atom. The C(31)-C(32) bond length is 1.39 Å. The C(31)-H(23) bond length is 0.93 Å. In the twenty-fourth C site, C(32) is bonded in a trigonal planar geometry to one C(1), one C(31), and one C(34) atom. The C(32)-C(34) bond length is 1.49 Å. In the twenty-fifth C site, C(33) is bonded in a distorted bent 120 degrees geometry to one C(30), one O(12), and one O(13) atom. The C(33)-O(12) bond length is 1.27 Å. The C(33)-O(13) bond length is 1.26 Å. In the twenty-sixth C site, C(34) is bonded in a distorted bent 120 degrees geometry to one C(32), one O(11), and one O(5) atom. The C(34)-O(11) bond length is 1.25 Å. The C(34)-O(5) bond length is 1.25 Å. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(8) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(11) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(12) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(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(19) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(20) atom. In the ninth H site, H(12) is bonded in a single-bond geometry to one O(7) atom. The H(12)-O(7) bond length is 0.82 Å. In the tenth H site, H(22) is bonded in a single-bond geometry to one C(29) atom. In the eleventh H site, H(23) is bonded in a single-bond geometry to one C(31) atom. In the twelfth H site, H(24) is bonded in a single-bond geometry to one O(10) atom. The H(24)-O(10) bond length is 0.98 Å. There are nine inequivalent O sites. In the first O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Ni(2) and one C(5) atom. In the second O site, O(10) is bonded in a distorted single-bond geometry to one Ni(2), two equivalent Ni(1), and one H(24) atom. In the third O site, O(12) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(33) atom. In the fourth O site, O(13) is bonded in a 2-coordinate geometry to one Ni(2) and one C(33) atom. In the fifth O site, O(11) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(34) atom. In the sixth O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one C(5) atom. In the seventh O site, O(5) is bonded in a distorted single-bond geometry to one Ni(2) and one C(34) atom. In the eighth O site, O(7) is bonded in a water-like geometry to one C(21) and one H(12) atom. In the ninth O site, O(8) is bonded in a single-bond geometry to one C(21) atom. Linkers: 2 [CH2]Oc1cc2c(-c3cc(C([O])=O)cc(C(=O)O)c3)c3cc(OC)c(OC)cc3c(-c3cc(C([O])=O)cc(C(=O)O)c3)c2cc1OC ,1 COc1cc2c(-c3cc(C([O])=O)cc(C([O])=O)c3)c3cc(OC)c(OC)cc3c(-c3cc(C([O])=O)cc(C([O])=O)c3)c2cc1OC ,1 COc1cc2c(-c3cc(C([O])=O)cc(C(=O)O)c3)c3cc(OC)c(OC)cc3c(-c3cc(C([O])=O)cc(C(=O)O)c3)c2cc1OC. Metal clusters: 1 O[Ni@]12O[C]O[Ni](O[C]O1)O[C]O[Ni@]1(O)O[C]O[Ni](O[C]O2)O[C]O1. RCSR code: fsc. The MOF has largest included sphere 7.20 A, density 0.89 g/cm3, surface area 4518.97 m2/g, accessible volume 0.61 cm3/g

SUQHUJ_clean

In3H6(C9O8)2 crystallizes in the trigonal R32 space group. In(1) is bonded to one O(4), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing InO5 square pyramids. The In(1)-O(4) bond length is 2.04 Å. Both In(1)-O(1) bond lengths are 2.17 Å. Both In(1)-O(2) bond lengths are 2.15 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 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 1.28 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one C(3), and one O(3) atom. The C(2)-C(3) bond length is 1.30 Å. The C(2)-O(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 0.93 Å. H(1) is bonded in a single-bond geometry to one C(3) atom. There are four inequivalent O sites. In the first O site, O(4) is bonded in a trigonal planar geometry to three equivalent In(1) atoms. In the second O site, O(1) is bonded in a bent 120 degrees geometry to one In(1) and one C(1) atom. In the third O site, O(2) is bonded in a 2-coordinate geometry to one In(1) and one C(1) atom. In the fourth O site, O(3) is bonded in a water-like geometry to two equivalent C(2) atoms. Linkers: 9 [O]C(=O)c1ccc(C([O])=O)o1. Metal clusters: 2 O=[C]O[In](O[C]=O)O[In](O[C]=O)O[C]=O.O=[C]O[In]O[C]=O ,1 O=[C]O[In](O[C]O[In](O[C]=O)O[In](O[C]=O)O[C]=O)O[C]=O. RCSR code: pcu. The MOF has largest included sphere 7.25 A, density 1.09 g/cm3, surface area 2833.74 m2/g, accessible volume 0.66 cm3/g

WAHMUP_clean

CuH16(CN)12CuH8(CN)6 is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one CuH16(CN)12 cluster and one CuH8(CN)6 cluster. In the CuH16(CN)12 cluster, Cu(1) is bonded in a square co-planar geometry to two equivalent N(6) and two equivalent N(7) atoms. Both Cu(1)-N(6) bond lengths are 1.98 Å. Both Cu(1)-N(7) bond lengths are 2.01 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a 3-coordinate geometry to one N(5) and two equivalent H(1,2) atoms. The C(1)-N(5) bond length is 1.45 Å. Both C(1)-H(1,2) bond lengths are 0.97 Å. In the second C site, C(2) is bonded in a 3-coordinate geometry to one N(3) and two equivalent H(3,4) atoms. The C(2)-N(3) bond length is 1.46 Å. Both C(2)-H(3,4) bond lengths are 0.97 Å. In the third C site, C(4) is bonded in a trigonal planar geometry to one N(3), one N(7), and one H(6) atom. The C(4)-N(3) bond length is 1.31 Å. The C(4)-N(7) bond length is 1.36 Å. The C(4)-H(6) bond length is 0.93 Å. In the fourth C site, C(6) is bonded in a trigonal planar geometry to one N(7), one N(9), and one H(9) atom. The C(6)-N(7) bond length is 1.36 Å. The C(6)-N(9) bond length is 1.34 Å. The C(6)-H(9) bond length is 0.93 Å. In the fifth C site, C(7) is bonded in a trigonal planar geometry to one N(1), one N(6), and one H(10) atom. The C(7)-N(1) bond length is 1.30 Å. The C(7)-N(6) bond length is 1.35 Å. The C(7)-H(10) bond length is 0.93 Å. In the sixth C site, C(8) is bonded in a trigonal planar geometry to one N(5), one N(6), and one H(11) atom. The C(8)-N(5) bond length is 1.32 Å. The C(8)-N(6) bond length is 1.32 Å. The C(8)-H(11) bond length is 0.93 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a distorted water-like geometry to one C(7) and one N(5) atom. The N(1)-N(5) bond length is 1.36 Å. In the second N site, N(3) is bonded in a distorted trigonal planar geometry to one C(2), one C(4), and one N(9) atom. The N(3)-N(9) bond length is 1.33 Å. In the third N site, N(5) is bonded in a 3-coordinate geometry to one C(1), one C(8), and one N(1) atom. In the fourth N site, N(6) is bonded in a trigonal planar geometry to one Cu(1), one C(7), and one C(8) atom. In the fifth N site, N(7) is bonded in a trigonal planar geometry to one Cu(1), one C(4), and one C(6) atom. In the sixth N site, N(9) is bonded in a water-like geometry to one C(6) and one N(3) atom. There are six 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) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(6) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(9) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(10) is bonded in a single-bond geometry to one C(7) atom. In the sixth H site, H(11) is bonded in a single-bond geometry to one C(8) atom. In the CuH8(CN)6 cluster, Cu(2) is bonded in a linear geometry to two equivalent N(2) atoms. Both Cu(2)-N(2) bond lengths are 1.96 Å. There are three inequivalent C sites. In the first C site, C(9) is bonded in a trigonal planar geometry to one N(2), one N(8), and one H(12) atom. The C(9)-N(2) bond length is 1.34 Å. The C(9)-N(8) bond length is 1.33 Å. The C(9)-H(12) bond length is 0.93 Å. In the second C site, C(3) is bonded in a trigonal planar geometry to one N(2), one N(4), and one H(5) atom. The C(3)-N(2) bond length is 1.32 Å. The C(3)-N(4) bond length is 1.31 Å. The C(3)-H(5) bond length is 0.93 Å. In the third C site, C(5) is bonded in a 3-coordinate geometry to one N(4) and two equivalent H(7,8) atoms. The C(5)-N(4) bond length is 1.46 Å. Both C(5)-H(7,8) bond lengths are 0.97 Å. There are three inequivalent N sites. In the first N site, N(2) is bonded in a trigonal planar geometry to one Cu(2), one C(3), and one C(9) atom. In the second N site, N(4) is bonded in a 3-coordinate geometry to one C(3), one C(5), and one N(8) atom. The N(4)-N(8) bond length is 1.37 Å. In the third N site, N(8) is bonded in a distorted water-like geometry to one C(9) and one N(4) atom. There are three inequivalent H sites. In the first H site, H(5) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(7,8) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(12) is bonded in a single-bond geometry to one C(9) atom. Linkers: 1 [CH2]N1[CH]N=C[N]1.[CH2][N][C][N].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH]=[N].[CH]N([CH2])[N].[CH][N][N].[CH][N][N].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C][N][N][CH].[Cu].[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][Cu].[N][Cu][N] ,1 [CH2]CN1[CH]N=C[N]1.[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH]=[N].[CH][N][N].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]C[N][N].[C][N][N].[C][N][N].[Cu].[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][Cu].[N][N]. Metal clusters: 1 [Cu]. The MOF has largest included sphere 7.31 A, density 0.93 g/cm3, surface area 4962.96 m2/g, accessible volume 0.56 cm3/g

UMODEH21_clean

CuC21H12O5CH3 crystallizes in the trigonal R-3m space group. The structure consists of eighteen 02329_fluka molecules inside a CuC21H12O5 framework. In the CuC21H12O5 framework, Cu(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Cu(1)-O(1) bond lengths are 1.94 Å. Both Cu(1)-O(2) bond lengths are 1.94 Å. There are twelve inequivalent C sites. In the first C site, C(10) is bonded in a trigonal planar geometry to one C(10) and two equivalent C(9) atoms. The C(10)-C(10) bond length is 1.46 Å. Both C(10)-C(9) bond lengths are 1.39 Å. In the second C site, C(11) is bonded in a single-bond geometry to two equivalent C(8) and one O(3) atom. Both C(11)-C(8) bond lengths are 1.40 Å. The C(11)-O(3) bond length is 1.41 Å. In the third C site, C(12) is bonded in a distorted trigonal non-coplanar geometry to two equivalent H(6) and one O(3) atom. Both C(12)-H(6) bond lengths are 0.99 Å. The C(12)-O(3) bond length is 1.50 Å. In the fourth 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 1.28 Å. The C(1)-O(2) bond length is 1.27 Å. In the fifth 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 1.42 Å. The C(2)-C(7) bond length is 1.37 Å. In the sixth 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 seventh 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 0.95 Å. In the eighth 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 1.42 Å. The C(5)-C(8) bond length is 1.49 Å. In the ninth 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 1.39 Å. The C(6)-H(3) bond length is 0.95 Å. In the tenth C site, C(7) is bonded in a distorted trigonal planar geometry to one C(2), one C(6), and one H(4) atom. The C(7)-H(4) bond length is 0.95 Å. In the eleventh C site, C(8) is bonded in a trigonal planar geometry to one C(11), one C(5), and one C(9) atom. The C(8)-C(9) bond length is 1.38 Å. In the twelfth 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)-H(5) bond length is 0.95 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(12) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one C(11) and one C(12) atom. Linkers: 10 CCOc1c(-c2ccc(C([O])=O)cc2)cc(-c2cc(-c3ccc(C([O])=O)cc3)c(OCC)c(-c3ccc(C([O])=O)cc3)c2)cc1-c1ccc(C([O])=O)cc1. Metal clusters: 9 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: nbo. The MOF has largest included sphere 9.91 A, density 0.58 g/cm3, surface area 4506.09 m2/g, accessible volume 1.11 cm3/g

HOGJUK_clean

Cr3Mn2(CO2)18 crystallizes in the monoclinic C2/c space group. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in an octahedral geometry to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) atom. The Cr(1)-O(10) bond length is 1.98 Å. The Cr(1)-O(11) bond length is 1.97 Å. The Cr(1)-O(12) bond length is 1.96 Å. The Cr(1)-O(7) bond length is 1.97 Å. The Cr(1)-O(8) bond length is 1.97 Å. The Cr(1)-O(9) bond length is 1.98 Å. In the second Cr site, Cr(2) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. Both Cr(2)-O(1) bond lengths are 1.98 Å. Both Cr(2)-O(3) bond lengths are 2.00 Å. Both Cr(2)-O(4) bond lengths are 1.97 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 8-coordinate geometry to two equivalent O(13), two equivalent O(14), two equivalent O(15), and two equivalent O(16) atoms. Both Mn(1)-O(13) bond lengths are 2.27 Å. Both Mn(1)-O(14) bond lengths are 2.49 Å. Both Mn(1)-O(15) bond lengths are 2.34 Å. Both Mn(1)-O(16) bond lengths are 2.27 Å. In the second Mn site, Mn(2) is bonded in a 8-coordinate geometry to two equivalent O(18), two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms. Both Mn(2)-O(18) bond lengths are 2.37 Å. Both Mn(2)-O(2) bond lengths are 2.27 Å. Both Mn(2)-O(5) bond lengths are 2.25 Å. Both Mn(2)-O(6) bond lengths are 2.42 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 O(1) and one O(2) atom. The C(1)-O(1) bond length is 1.29 Å. The C(1)-O(2) bond length is 1.23 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(6) and one O(8) atom. The C(2)-O(6) bond length is 1.24 Å. The C(2)-O(8) bond length is 1.29 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(7) atom. The C(3)-O(5) bond length is 1.23 Å. The C(3)-O(7) bond length is 1.28 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one O(14) and one O(9) atom. The C(4)-O(14) bond length is 1.22 Å. The C(4)-O(9) bond length is 1.30 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one O(10) and one O(13) atom. The C(5)-O(10) bond length is 1.30 Å. The C(5)-O(13) bond length is 1.23 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one O(12) and one O(16) atom. The C(6)-O(12) bond length is 1.28 Å. The C(6)-O(16) bond length is 1.24 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one O(11) and one O(17) atom. The C(7)-O(11) bond length is 1.28 Å. The C(7)-O(17) bond length is 1.23 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one O(15) and one O(4) atom. The C(8)-O(15) bond length is 1.22 Å. The C(8)-O(4) bond length is 1.30 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one O(18) and one O(3) atom. The C(9)-O(18) bond length is 1.21 Å. The C(9)-O(3) bond length is 1.28 Å. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cr(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 bent 120 degrees geometry to one Cr(2) and one C(9) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Cr(2) and one C(8) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Mn(2) and one C(3) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Mn(2) and one C(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Cr(1) and one C(3) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Cr(1) and one C(2) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Cr(1) and one C(4) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Cr(1) and one C(5) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Cr(1) and one C(7) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Cr(1) and one C(6) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(5) atom. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one Mn(1) and one C(4) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(8) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(6) atom. In the seventeenth O site, O(17) is bonded in a single-bond geometry to one C(7) atom. In the eighteenth O site, O(18) is bonded in a bent 120 degrees geometry to one Mn(2) and one C(9) atom. Linkers: 36 [O]C(=O)C([O])=O. Metal clusters: 8 [Mn] ,12 [Cr]. The MOF has largest included sphere 4.62 A, density 1.38 g/cm3, surface area 3350.06 m2/g, accessible volume 0.30 cm3/g

HAJLEK_clean

FeC22H28(N5S)2 crystallizes in the trigonal R-3 space group. Fe(1) is bonded in an octahedral geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(4) atoms. Both Fe(1)-N(1) bond lengths are 2.10 Å. Both Fe(1)-N(2) bond lengths are 2.25 Å. Both Fe(1)-N(4) bond lengths are 2.39 Å. There are eleven inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one N(1) and one S(1) atom. The C(1)-N(1) bond length is 1.17 Å. The C(1)-S(1) bond length is 1.63 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(3), one C(5), and one N(2) atom. The C(2)-C(3) bond length is 1.42 Å. The C(2)-C(5) bond length is 1.50 Å. The C(2)-N(2) bond length is 1.35 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 1.48 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(6), and one N(3) atom. The C(4)-C(6) bond length is 1.48 Å. The C(4)-N(3) bond length is 1.35 Å. In the fifth C site, C(5) is bonded in a trigonal non-coplanar geometry to one C(2); one H(2); and two equivalent H(3,4) atoms. The C(5)-H(2) bond length is 0.98 Å. Both C(5)-H(3,4) bond lengths are 0.98 Å. In the sixth C site, C(6) is bonded in a trigonal non-coplanar geometry to one C(4), one H(5), one H(6), and one H(7) atom. The C(6)-H(5) bond length is 0.98 Å. The C(6)-H(6) bond length is 0.98 Å. The C(6)-H(7) bond length is 0.98 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(5) atom. The C(7)-C(10) bond length is 1.49 Å. The C(7)-C(8) bond length is 1.38 Å. The C(7)-N(5) bond length is 1.34 Å. In the eighth C site, C(10) is bonded in a trigonal non-coplanar geometry to one C(7); one H(10); and two equivalent H(8,9) atoms. The C(10)-H(10) bond length is 0.98 Å. Both C(10)-H(8,9) bond lengths are 0.98 Å. In the ninth C site, C(11) is bonded in a trigonal non-coplanar geometry to one C(9); one H(13); and two equivalent H(11,12) atoms. The C(11)-C(9) bond length is 1.49 Å. The C(11)-H(13) bond length is 0.98 Å. Both C(11)-H(11,12) bond lengths are 0.98 Å. In the tenth C site, C(8) is bonded in a trigonal planar geometry to one C(3), one C(7), and one C(9) atom. The C(8)-C(9) bond length is 1.43 Å. In the eleventh C site, C(9) is bonded in a distorted single-bond geometry to one C(11), one C(8), and one N(4) atom. The C(9)-N(4) bond length is 1.34 Å. There are five inequivalent N sites. In the first N site, N(1) is bonded in a distorted linear geometry to one Fe(1) and one C(1) atom. In the second N site, N(2) is bonded in a 3-coordinate geometry to one Fe(1), one C(2), and one N(3) atom. The N(2)-N(3) bond length is 1.35 Å. In the third N site, N(3) is bonded in a 2-coordinate geometry to one C(4), one N(2), and one H(1) atom. The N(3)-H(1) bond length is 0.88 Å. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one C(9), 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 1-coordinate geometry to one C(7), one N(4), and one H(14) atom. The N(5)-H(14) bond length is 0.88 Å. There are eleven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(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(3,4) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(6) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(6) atom. In the seventh H site, H(8,9) is bonded in a single-bond geometry to one C(10) atom. In the eighth H site, H(10) is bonded in a single-bond geometry to one C(10) atom. In the ninth H site, H(11,12) is bonded in a single-bond geometry to one C(11) atom. In the tenth H site, H(13) is bonded in a single-bond geometry to one C(11) atom. In the eleventh H site, H(14) is bonded in a single-bond geometry to one N(5) atom. S(1) is bonded in a single-bond geometry to one C(1) atom. Linkers: 6 Cc1n[nH]c(C)c1-c1c(C)n[nH]c1C. Metal clusters: 3 [Fe]. The MOF has largest included sphere 5.88 A, density 1.36 g/cm3, surface area 4553.53 m2/g, accessible volume 0.24 cm3/g

UDUMIP_clean

Ag3H8(C3O2)6 crystallizes in the orthorhombic Fddd space group. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a 3-coordinate geometry to one O(2), one O(5), and one O(6) atom. The Ag(1)-O(2) bond length is 2.56 Å. The Ag(1)-O(5) bond length is 2.26 Å. The Ag(1)-O(6) bond length is 2.23 Å. In the second Ag site, Ag(2) is bonded in a linear geometry to two equivalent O(2) atoms. Both Ag(2)-O(2) bond lengths are 2.11 Å. There are nine inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(9) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-C(3) bond length is 1.51 Å. The C(1)-C(9) bond length is 1.40 Å. In the second C site, C(2) is bonded in a single-bond geometry to one C(1), one C(4), and one H(1) atom. The C(2)-C(4) bond length is 1.40 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(1), 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 1.26 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(2), one C(5), and one C(6) atom. The C(4)-C(5) bond length is 1.50 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 1.23 Å. The C(5)-O(4) bond length is 1.29 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(4), one C(7), and one H(2) atom. The C(6)-C(7) bond length is 1.40 Å. The C(6)-H(2) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(6), one C(8), and one C(9) atom. The C(7)-C(8) bond length is 1.51 Å. The C(7)-C(9) bond length is 1.36 Å. In the eighth C site, C(9) is bonded in a distorted single-bond geometry to one C(1), one C(7), and one H(3) atom. The C(9)-H(3) bond length is 0.93 Å. In the ninth C site, C(8) is bonded in a bent 120 degrees geometry to one C(7), one O(5), and one O(6) atom. The C(8)-O(5) bond length is 1.28 Å. The C(8)-O(6) bond length is 1.25 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(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) is bonded in a single-bond geometry to one C(9) atom. In the fourth H site, H(4) is bonded in a distorted single-bond geometry to one O(1) and one O(4) atom. The H(4)-O(1) bond length is 1.66 Å. The H(4)-O(4) bond length is 0.93 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one C(3) and one H(4) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ag(1), one Ag(2), and one C(3) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(5) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one C(5) and one H(4) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ag(1) and one C(8) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ag(1) and one C(8) atom. Linkers: 32 [O]C(=O)c1cc(C([O])=O)cc(C(=O)O)c1. Metal clusters: 8 O=[C]O[Ag]12(O[C]=O)[Ag@]34O[C]O[Ag@]3(O[C]O4)[Ag]1(O[C]=O)(O[C]=O)[Ag@]13O[C]O[Ag@@]12O[C]O3. RCSR code: dia. The MOF has largest included sphere 7.19 A, density 1.40 g/cm3, surface area 3073.35 m2/g, accessible volume 0.35 cm3/g

ULEGOH_clean

CuC11NH12O3(CH)3 crystallizes in the cubic Ia-3d space group. The structure consists of two hundred and eighty-eight 02329_fluka molecules inside a CuC11NH12O3 framework. In the CuC11NH12O3 framework, Cu(1) is bonded to one N(1), one O(2), one O(3), and two equivalent O(1) atoms to form distorted CuNO4 square pyramids that share a cornercorner with one C(8)C3N tetrahedra and an edgeedge with one Cu(1)NO4 square pyramid. The Cu(1)-N(1) bond length is 1.99 Å. The Cu(1)-O(2) bond length is 1.95 Å. The Cu(1)-O(3) bond length is 2.25 Å. Both Cu(1)-O(1) bond lengths are 1.95 Å. There are eleven inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(6) and one O(1) atom. The C(1)-C(6) bond length is 1.40 Å. The C(1)-O(1) bond length is 1.34 Å. In the second C site, C(5) is bonded in a distorted single-bond geometry to one C(6) and one H(4) atom. The C(5)-C(6) bond length is 1.38 Å. The C(5)-H(4) bond length is 0.94 Å. In the third C site, C(6) is bonded in a trigonal planar geometry to one C(1), one C(5), and one C(7) atom. The C(6)-C(7) bond length is 1.51 Å. In the fourth C site, C(7) is bonded in a 3-coordinate geometry to one C(6); one N(1); and two equivalent H(5,6) atoms. The C(7)-N(1) bond length is 1.49 Å. Both C(7)-H(5,6) bond lengths are 0.98 Å. In the fifth C site, C(8) is bonded to one C(12), one C(13), one C(9), and one N(1) atom to form distorted CC3N tetrahedra that share a cornercorner with one Cu(1)NO4 square pyramid. The C(8)-C(12) bond length is 1.56 Å. The C(8)-C(13) bond length is 1.53 Å. The C(8)-C(9) bond length is 1.54 Å. The C(8)-N(1) bond length is 1.49 Å. In the sixth C site, C(9) is bonded in a water-like geometry to one C(8) and two equivalent H(8,9) atoms. Both C(9)-H(8,9) bond lengths are 0.98 Å. In the seventh C site, C(10) is bonded in a water-like geometry to one C(14), one H(10), and one H(11) atom. The C(10)-C(14) bond length is 1.55 Å. The C(10)-H(10) bond length is 0.98 Å. The C(10)-H(11) bond length is 0.98 Å. In the eighth C site, C(11) is bonded in a distorted water-like geometry to one C(14), one H(12), and one H(13) atom. The C(11)-C(14) bond length is 1.11 Å. The C(11)-H(12) bond length is 0.98 Å. The C(11)-H(13) bond length is 0.98 Å. In the ninth C site, C(12) is bonded in a water-like geometry to one C(14), one C(8), one H(14), and one H(15) atom. The C(12)-C(14) bond length is 1.54 Å. The C(12)-H(14) bond length is 0.98 Å. The C(12)-H(15) bond length is 0.98 Å. In the tenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(2), and one O(3) atom. The C(13)-O(2) bond length is 1.29 Å. The C(13)-O(3) bond length is 1.23 Å. In the eleventh C site, C(14) is bonded in a 6-coordinate geometry to one C(10), one C(11), one C(12), one H(11), one H(12), and one H(15) atom. The C(14)-H(11) bond length is 1.53 Å. The C(14)-H(12) bond length is 1.21 Å. The C(14)-H(15) bond length is 1.55 Å. N(1) is bonded in a distorted single-bond geometry to one Cu(1), one C(7), one C(8), and one H(7) atom. The N(1)-H(7) bond length is 0.81 Å. There are ten inequivalent H sites. In the first H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(5,6) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(7) is bonded in a single-bond geometry to one N(1) atom. In the fourth H site, H(8,9) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, H(10) is bonded in a single-bond geometry to one C(10) atom. In the sixth H site, H(11) is bonded in a distorted single-bond geometry to one C(10) and one C(14) atom. In the seventh H site, H(12) is bonded in a distorted single-bond geometry to one C(11) and one C(14) atom. In the eighth H site, H(13) is bonded in a single-bond geometry to one C(11) atom. In the ninth H site, H(14) is bonded in a single-bond geometry to one C(12) atom. In the tenth H site, H(15) is bonded in a single-bond geometry to one C(12) and one C(14) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(13) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(13) atom. Linkers: 96 [CH2]C[C]CC[C](NCc1ccccc1[O])C([O])=O. Metal clusters: 96 [Cu]. The MOF has largest included sphere 6.11 A, density 1.31 g/cm3, surface area 4183.27 m2/g, accessible volume 0.34 cm3/g

VAGMEX_clean

ZnC20NH12O4 crystallizes in the orthorhombic Imma space group. Zn(1) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Zn(1)-O(1) bond lengths are 2.09 Å. Both Zn(1)-O(2) bond lengths are 2.03 Å. There are eleven inequivalent C sites. In the first C site, C(10) is bonded in a trigonal planar geometry to one C(10) and two equivalent C(8) atoms. The C(10)-C(10) bond length is 1.47 Å. Both C(10)-C(8) bond lengths are 1.33 Å. In the second C site, C(11) is bonded in a distorted trigonal planar geometry to two equivalent C(9) and one N(1) atom. Both C(11)-C(9) bond lengths are 1.36 Å. The C(11)-N(1) bond length is 1.41 Å. In the third C site, C(1) is bonded in a distorted trigonal planar geometry to one C(5), one C(7), and one H(1) atom. The C(1)-C(5) bond length is 1.34 Å. The C(1)-C(7) bond length is 1.38 Å. The C(1)-H(1) bond length is 0.93 Å. In the fourth C site, C(2) is bonded in a distorted single-bond geometry to one C(4), one C(6), and one H(2) atom. The C(2)-C(4) bond length is 1.38 Å. The C(2)-C(6) bond length is 1.39 Å. The C(2)-H(2) bond length is 0.93 Å. In the fifth C site, C(3) is bonded in a bent 120 degrees geometry to one C(5), one O(1), and one O(2) atom. The C(3)-C(5) bond length is 1.47 Å. The C(3)-O(1) bond length is 1.27 Å. The C(3)-O(2) bond length is 1.25 Å. In the sixth C site, C(4) is bonded in a distorted single-bond geometry to one C(2), one C(7), and one N(1) atom. The C(4)-C(7) bond length is 1.33 Å. The C(4)-N(1) bond length is 1.41 Å. In the seventh C site, C(5) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(6) atom. The C(5)-C(6) bond length is 1.35 Å. In the eighth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(2), one C(5), and one H(3) atom. The C(6)-H(3) bond length is 0.93 Å. In the ninth C site, C(7) is bonded in a distorted single-bond geometry to one C(1), one C(4), and one H(4) atom. The C(7)-H(4) bond length is 0.93 Å. In the tenth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(10), one C(9), and one H(5) atom. The C(8)-C(9) bond length is 1.43 Å. The C(8)-H(5) bond length is 0.93 Å. In the eleventh C site, C(9) is bonded in a distorted single-bond geometry to one C(11), one C(8), and one H(6) atom. The C(9)-H(6) bond length is 0.93 Å. N(1) is bonded in a trigonal planar geometry to one C(11) and two equivalent C(4) 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(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(8) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(9) 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 Zn(1) and one C(3) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Zn(1) and one C(3) atom. Linkers: 2 [O]C(=O)c1ccc(N(c2ccc(C([O])=O)cc2)c2ccc(-c3ccc(N(c4ccc(C([O])=O)cc4)c4ccc(C([O])=O)cc4)cc3)cc2)cc1. Metal clusters: 2 [C]1O[Zn]23O[C]O[Zn](O1)(O[C]O2)O[C]O3. RCSR code: lvt. The MOF has largest included sphere 15.28 A, density 0.35 g/cm3, surface area 4474.91 m2/g, accessible volume 2.36 cm3/g

PIBNUK_clean

ZnC16H8(NO2)2 crystallizes in the cubic P4_332 space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. All Zn(1)-O(1) bond lengths are 2.08 Å. In the second Zn site, Zn(2) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. All Zn(2)-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 1.38 Å. The C(1)-C(6) bond length is 1.38 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 1.39 Å. The C(2)-H(1) bond length is 0.94 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(2) atom. The C(3)-C(4) bond length is 1.38 Å. The C(3)-H(2) bond length is 0.94 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 1.51 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one H(3) atom. The C(5)-H(3) bond length is 0.94 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(1) and one H(4) atom. The C(6)-H(4) bond length is 0.94 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(1) and two equivalent N(1) atoms. There is one shorter (1.33 Å) and one longer (1.35 Å) C(7)-N(1) bond length. 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 1.25 Å. The C(8)-O(2) bond length is 1.25 Å. N(1) is bonded in a bent 120 degrees geometry to two equivalent C(7) atoms. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(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. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zn(1) and one C(8) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Zn(2) and one C(8) atom. Linkers: 8 [O]C(=O)c1ccc(cc1)C1=NC(=[N]=C([N]1)c1ccc(cc1)C(=O)[O])c1ccc(cc1)C(=O)[O]. Metal clusters: 4 [C]1O[Zn]2O[C]O[Zn]34(O1)(O[C]O2)O[C]O[Zn](O[C]O3)O[C]O4. The MOF has largest included sphere 15.38 A, density 0.42 g/cm3, surface area 4227.21 m2/g, accessible volume 1.92 cm3/g

SEYFAE_clean

ErC5PNH7O7 crystallizes in the orthorhombic P2_12_12_1 space group. Er(1) is bonded in a 6-coordinate geometry to one N(1), one O(1), one O(2), one O(4), one O(6), and one O(7) atom. The Er(1)-N(1) bond length is 2.66 Å. The Er(1)-O(1) bond length is 2.31 Å. The Er(1)-O(2) bond length is 2.35 Å. The Er(1)-O(4) bond length is 2.38 Å. The Er(1)-O(6) bond length is 2.27 Å. The Er(1)-O(7) bond length is 2.30 Å. There are five inequivalent C sites. In the first C site, C(1) is bonded in a distorted tetrahedral geometry to one P(1); one N(1); and two equivalent H(1,2) atoms. The C(1)-P(1) bond length is 1.83 Å. The C(1)-N(1) bond length is 1.51 Å. Both C(1)-H(1,2) bond lengths are 0.97 Å. In the second C site, C(2) is bonded in a 3-coordinate geometry to one N(1) and two equivalent H(3,4) atoms. The C(2)-N(1) bond length is 1.49 Å. Both C(2)-H(3,4) bond lengths are 0.97 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(3)-O(1) bond length is 1.29 Å. The C(3)-O(2) bond length is 1.26 Å. In the fourth C site, C(4) is bonded in a 3-coordinate geometry to one N(1) and two equivalent H(5,6) atoms. The C(4)-N(1) bond length is 1.48 Å. Both C(4)-H(5,6) bond lengths are 0.97 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 1.29 Å. The C(5)-O(4) bond length is 1.27 Å. P(1) is bonded in a distorted tetrahedral geometry to one C(1), one O(5), one O(6), and one O(7) atom. The P(1)-O(5) bond length is 1.57 Å. The P(1)-O(6) bond length is 1.51 Å. The P(1)-O(7) bond length is 1.50 Å. N(1) is bonded in a distorted trigonal non-coplanar geometry to one Er(1), one C(1), one C(2), and one C(4) atom. There are four 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) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(5,6) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(7) is bonded in a single-bond geometry to one O(5) atom. The H(7)-O(5) bond length is 0.82 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Er(1) and one C(3) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Er(1) and one C(3) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one C(5) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Er(1) and one C(5) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one P(1) and one H(7) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Er(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Er(1) and one P(1) atom. Linkers: 4 [O]C(=O)CN(CC([O])=O)CP([O])(=O)O. Metal clusters: 4 [Er]. RCSR code: srs. The MOF has largest included sphere 4.14 A, density 2.03 g/cm3, surface area 2685.55 m2/g, accessible volume 0.16 cm3/g

BOPHIZ_clean

Cd3C41H17O16(CH)3 crystallizes in the triclinic P-1 space group. The structure consists of six 02329_fluka molecules inside a Cd3C41H17O16 framework. In the Cd3C41H17O16 framework, there are three inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(9) atom. The Cd(1)-O(1) bond length is 2.25 Å. The Cd(1)-O(3) bond length is 2.60 Å. The Cd(1)-O(4) bond length is 2.28 Å. The Cd(1)-O(5) bond length is 2.55 Å. The Cd(1)-O(6) bond length is 2.26 Å. The Cd(1)-O(9) bond length is 2.20 Å. In the second Cd site, Cd(2) is bonded in a distorted octahedral geometry to one O(11), one O(12), one O(14), one O(16), one O(7), and one O(8) atom. The Cd(2)-O(11) bond length is 2.35 Å. The Cd(2)-O(12) bond length is 2.39 Å. The Cd(2)-O(14) bond length is 2.18 Å. The Cd(2)-O(16) bond length is 2.27 Å. The Cd(2)-O(7) bond length is 2.34 Å. The Cd(2)-O(8) bond length is 2.40 Å. In the third Cd site, Cd(3) is bonded in a square co-planar geometry to one O(10), one O(11), one O(13), and one O(2) atom. The Cd(3)-O(10) bond length is 2.37 Å. The Cd(3)-O(11) bond length is 2.41 Å. The Cd(3)-O(13) bond length is 2.28 Å. The Cd(3)-O(2) bond length is 2.31 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(10), one C(2), and one C(6) atom. The C(1)-C(10) 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 distorted single-bond geometry to one C(1), one C(3), and one H(1) atom. The C(2)-C(3) bond length is 1.40 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(7) atom. The C(3)-C(4) bond length is 1.37 Å. The C(3)-C(7) bond length is 1.50 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one H(2) atom. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(6) is bonded in a distorted single-bond geometry to one C(1) and one H(4) atom. The C(6)-H(4) bond length is 0.93 Å. In the sixth C site, C(7) is bonded in a trigonal planar geometry to one C(3), one C(8), and one C(9) atom. The C(7)-C(8) bond length is 1.40 Å. The C(7)-C(9) bond length is 1.39 Å. In the seventh C site, C(8) is bonded in a trigonal planar geometry to one C(11), one C(7), and one C(9) atom. The C(8)-C(11) bond length is 1.52 Å. The C(8)-C(9) bond length is 1.38 Å. In the eighth C site, C(9) is bonded in a distorted single-bond geometry to one C(7), 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 bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(10)-O(1) bond length is 1.24 Å. The C(10)-O(2) bond length is 1.24 Å. In the tenth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(3), and one O(4) atom. The C(11)-O(3) bond length is 1.21 Å. The C(11)-O(4) bond length is 1.28 Å. In the eleventh C site, C(12) is bonded in a bent 120 degrees geometry to one C(13), one O(5), and one O(6) atom. The C(12)-C(13) bond length is 1.51 Å. The C(12)-O(5) bond length is 1.24 Å. The C(12)-O(6) bond length is 1.26 Å. In the twelfth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(18) atom. The C(13)-C(14) bond length is 1.40 Å. The C(13)-C(18) bond length is 1.39 Å. In the thirteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13) and one H(6) atom. The C(14)-H(6) bond length is 0.93 Å. In the fourteenth C site, C(16) is bonded in a single-bond geometry to one C(17) and one H(8) atom. The C(16)-C(17) bond length is 1.39 Å. The C(16)-H(8) bond length is 0.93 Å. In the fifteenth 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 1.48 Å. In the sixteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(13), one C(17), and one H(9) atom. The C(18)-H(9) bond length is 0.93 Å. In the seventeenth C site, C(19) is bonded in a trigonal planar geometry to one C(17), one C(20), and one C(21) atom. The C(19)-C(20) bond length is 1.38 Å. The C(19)-C(21) bond length is 1.39 Å. In the eighteenth 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 1.40 Å. The C(20)-C(22) bond length is 1.53 Å. In the nineteenth C site, C(21) is bonded in a distorted single-bond geometry to one C(19), one C(20), and one H(10) atom. The C(21)-H(10) bond length is 0.93 Å. In the twentieth C site, C(22) is bonded in a distorted bent 120 degrees geometry to one C(20), one O(7), and one O(8) atom. The C(22)-O(7) bond length is 1.24 Å. The C(22)-O(8) bond length is 1.24 Å. In the twenty-first C site, C(23) is bonded in a distorted bent 120 degrees geometry to one C(24), one O(10), and one O(9) atom. The C(23)-C(24) bond length is 1.53 Å. The C(23)-O(10) bond length is 1.21 Å. The C(23)-O(9) bond length is 1.21 Å. In the twenty-second C site, C(24) is bonded in a trigonal planar geometry to one C(23), one C(25), and one C(26) atom. The C(24)-C(25) bond length is 1.41 Å. The C(24)-C(26) bond length is 1.39 Å. In the twenty-third C site, C(25) is bonded in a trigonal planar geometry to one C(24), one C(26), and one C(27) atom. The C(25)-C(26) bond length is 1.40 Å. The C(25)-C(27) bond length is 1.48 Å. In the twenty-fourth C site, C(26) is bonded in a distorted single-bond geometry to one C(24), one C(25), and one H(11) atom. The C(26)-H(11) bond length is 0.93 Å. In the twenty-fifth C site, C(27) is bonded in a trigonal planar geometry to one C(25), one C(28), and one C(32) atom. The C(27)-C(28) bond length is 1.39 Å. The C(27)-C(32) bond length is 1.41 Å. In the twenty-sixth C site, C(28) is bonded in a distorted single-bond geometry to one C(27) and one H(12) atom. The C(28)-H(12) bond length is 0.93 Å. In the twenty-seventh C site, C(29) is bonded in a distorted single-bond geometry to one C(30) and one H(13) atom. The C(29)-C(30) bond length is 1.37 Å. The C(29)-H(13) bond length is 0.93 Å. In the twenty-eighth C site, C(30) is bonded in a distorted trigonal planar geometry to one C(29), one C(31), and one H(14) atom. The C(30)-C(31) bond length is 1.39 Å. The C(30)-H(14) bond length is 0.93 Å. In the twenty-ninth C site, C(31) is bonded in a trigonal planar geometry to one C(30), one C(32), and one C(33) atom. The C(31)-C(32) bond length is 1.41 Å. The C(31)-C(33) bond length is 1.51 Å. In the thirtieth C site, C(32) is bonded in a distorted single-bond geometry to one C(27), one C(31), and one H(15) atom. The C(32)-H(15) bond length is 0.93 Å. In the thirty-first C site, C(33) is bonded in a distorted bent 120 degrees geometry to one C(31), one O(11), and one O(12) atom. The C(33)-O(11) bond length is 1.27 Å. The C(33)-O(12) bond length is 1.25 Å. In the thirty-second C site, C(34) is bonded in a distorted bent 120 degrees geometry to one C(35), one O(13), and one O(14) atom. The C(34)-C(35) bond length is 1.52 Å. The C(34)-O(13) bond length is 1.23 Å. The C(34)-O(14) bond length is 1.23 Å. In the thirty-third C site, C(35) is bonded in a trigonal planar geometry to one C(34), one C(36), and one C(40) atom. The C(35)-C(36) bond length is 1.38 Å. The C(35)-C(40) bond length is 1.39 Å. In the thirty-fourth C site, C(36) is bonded in a distorted single-bond geometry to one C(35) and one H(16) atom. The C(36)-H(16) bond length is 0.93 Å. In the thirty-fifth C site, C(38) is bonded in a distorted single-bond geometry to one C(39) and one H(18) atom. The C(38)-C(39) bond length is 1.39 Å. The C(38)-H(18) bond length is 0.93 Å. In the thirty-sixth C site, C(39) is bonded in a trigonal planar geometry to one C(38), one C(40), and one C(42) atom. The C(39)-C(40) bond length is 1.37 Å. The C(39)-C(42) bond length is 1.50 Å. In the thirty-seventh C site, C(40) is bonded in a distorted single-bond geometry to one C(35), one C(39), and one H(19) atom. The C(40)-H(19) bond length is 0.93 Å. In the thirty-eighth C site, C(41) is bonded in a distorted single-bond geometry to one C(42), one C(43), and one H(20) atom. The C(41)-C(42) bond length is 1.41 Å. The C(41)-C(43) bond length is 1.37 Å. The C(41)-H(20) bond length is 0.93 Å. In the thirty-ninth C site, C(42) is bonded in a trigonal planar geometry to one C(39), one C(41), and one C(43) atom. The C(42)-C(43) bond length is 1.42 Å. In the fortieth C site, C(43) is bonded in a trigonal planar geometry to one C(41), one C(42), and one C(44) atom. The C(43)-C(44) bond length is 1.51 Å. In the forty-first C site, C(44) is bonded in a distorted bent 120 degrees geometry to one C(43), one O(15), and one O(16) atom. The C(44)-O(15) bond length is 1.23 Å. The C(44)-O(16) bond length is 1.25 Å. 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(4) 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(9) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(14) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(16) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(18) atom. In the eighth H site, H(10) is bonded in a single-bond geometry to one C(21) atom. In the ninth H site, H(11) is bonded in a single-bond geometry to one C(26) atom. In the tenth H site, H(12) is bonded in a single-bond geometry to one C(28) atom. In the eleventh H site, H(13) is bonded in a single-bond geometry to one C(29) atom. In the twelfth H site, H(14) is bonded in a single-bond geometry to one C(30) atom. In the thirteenth H site, H(15) is bonded in a single-bond geometry to one C(32) atom. In the fourteenth H site, H(16) is bonded in a single-bond geometry to one C(36) atom. In the fifteenth H site, H(18) is bonded in a single-bond geometry to one C(38) atom. In the sixteenth H site, H(19) is bonded in a single-bond geometry to one C(40) atom. In the seventeenth H site, H(20) is bonded in a single-bond geometry to one C(41) atom. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Cd(1) and one C(10) atom. In the second O site, O(2) is bonded in a distorted linear geometry to one Cd(3) and one C(10) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Cd(1) and one C(11) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one Cd(1) and one C(11) atom. In the fifth O site, O(5) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(12) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one Cd(1) and one C(12) atom. In the seventh O site, O(7) is bonded in a distorted L-shaped geometry to one Cd(2) and one C(22) atom. In the eighth O site, O(8) is bonded in a distorted L-shaped geometry to one Cd(2) and one C(22) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Cd(1) and one C(23) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Cd(3) and one C(23) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Cd(2), one Cd(3), and one C(33) atom. In the twelfth O site, O(12) is bonded in an L-shaped geometry to one Cd(2) and one C(33) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Cd(3) and one C(34) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one Cd(2) and one C(34) atom. In the fifteenth O site, O(15) is bonded in a single-bond geometry to one C(44) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one Cd(2) and one C(44) atom. Linkers: 5 [O]C(=O)c1cccc(-c2cc(C([O])=O)c(-c3cccc(C([O])=O)c3)cc2C([O])=O)c1. Metal clusters: 2 O=[C]O[Cd]1(O[C]=O)O[C]O[Cd](O[C]O[Cd]23(O[C]=O)(O[C]O2)O[C]O3)O[C]O1. The MOF has largest included sphere 6.91 A, density 1.24 g/cm3, surface area 3673.92 m2/g, accessible volume 0.46 cm3/g

NATKOL_clean

Cu2C57H32(N3O2)4(CH)4 crystallizes in the tetragonal P4_22_12 space group. The structure consists of sixteen 02329_fluka molecules inside a Cu2C57H32(N3O2)4 framework. In each Cu2C57H32(N3O2)4 framework, Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(4) atom. The Cu(1)-O(1) bond length is 1.94 Å. The Cu(1)-O(2) bond length is 1.95 Å. The Cu(1)-O(3) bond length is 1.95 Å. The Cu(1)-O(4) bond length is 1.97 Å. There are twenty-nine inequivalent C sites. In the first C site, C(31) is bonded in a tetrahedral geometry to two equivalent C(1) and two equivalent C(2) atoms. Both C(31)-C(1) bond lengths are 1.55 Å. Both C(31)-C(2) bond lengths are 1.54 Å. In the second C site, C(1) is bonded in a trigonal planar geometry to one C(18), one C(31), and one C(8) atom. The C(1)-C(18) bond length is 1.36 Å. The C(1)-C(8) bond length is 1.36 Å. In the third C site, C(2) is bonded in a trigonal planar geometry to one C(12), one C(31), and one C(7) atom. The C(2)-C(12) bond length is 1.38 Å. The C(2)-C(7) bond length is 1.44 Å. In the fourth C site, C(3) is bonded in a trigonal planar geometry to one C(13), one C(20), and one C(9) atom. The C(3)-C(13) bond length is 1.36 Å. The C(3)-C(20) bond length is 1.40 Å. The C(3)-C(9) bond length is 1.52 Å. In the fifth C site, C(4) is bonded in a trigonal planar geometry to one C(16), one C(17), and one C(5) atom. The C(4)-C(16) bond length is 1.37 Å. The C(4)-C(17) bond length is 1.39 Å. The C(4)-C(5) bond length is 1.46 Å. In the sixth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(11), one C(4), and one N(3) atom. The C(5)-C(11) bond length is 1.37 Å. The C(5)-N(3) bond length is 1.38 Å. In the seventh C site, C(6) is bonded in a trigonal planar geometry to one C(10), one C(14), and one C(23) atom. The C(6)-C(10) bond length is 1.40 Å. The C(6)-C(14) bond length is 1.37 Å. The C(6)-C(23) bond length is 1.47 Å. In the eighth C site, C(7) is bonded in a distorted single-bond geometry to one C(10), one C(2), and one H(1) atom. The C(7)-C(10) bond length is 1.39 Å. The C(7)-H(1) bond length is 0.93 Å. In the ninth C site, C(8) is bonded in a distorted single-bond geometry to one C(1), one C(17), and one H(2) atom. The C(8)-C(17) bond length is 1.39 Å. The C(8)-H(2) bond length is 0.93 Å. In the tenth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(1), and one O(2) atom. The C(9)-O(1) bond length is 1.26 Å. The C(9)-O(2) bond length is 1.26 Å. In the eleventh C site, C(10) is bonded in a distorted trigonal planar geometry to one C(6), one C(7), and one H(3) atom. The C(10)-H(3) bond length is 0.93 Å. In the twelfth C site, C(11) is bonded in a 3-coordinate geometry to one C(5), one N(1), and one H(4) atom. The C(11)-N(1) bond length is 1.38 Å. The C(11)-H(4) bond length is 0.93 Å. In the thirteenth C site, C(12) is bonded in a distorted single-bond geometry to one C(2) and one H(5) atom. The C(12)-H(5) bond length is 0.93 Å. In the fourteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(3) and one H(6) atom. The C(13)-H(6) bond length is 0.93 Å. In the fifteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(6) and one H(7) atom. The C(14)-H(7) bond length is 0.93 Å. In the sixteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(23), one N(2), and one H(8) atom. The C(15)-C(23) bond length is 1.32 Å. The C(15)-N(2) bond length is 1.29 Å. The C(15)-H(8) bond length is 0.93 Å. In the seventeenth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(18), one C(4), and one H(9) atom. The C(16)-C(18) bond length is 1.38 Å. The C(16)-H(9) bond length is 0.93 Å. In the eighteenth C site, C(17) is bonded in a distorted trigonal planar geometry to one C(4), one C(8), and one H(10) atom. The C(17)-H(10) bond length is 0.93 Å. In the nineteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(1), one C(16), and one H(11) atom. The C(18)-H(11) bond length is 0.93 Å. In the twentieth C site, C(19) is bonded in a distorted single-bond geometry to one C(21) and one N(1) atom. The C(19)-C(21) bond length is 1.36 Å. The C(19)-N(1) bond length is 1.44 Å. In the twenty-first C site, C(20) is bonded in a distorted single-bond geometry to one C(21), one C(3), and one H(12) atom. The C(20)-C(21) bond length is 1.35 Å. The C(20)-H(12) bond length is 0.93 Å. In the twenty-second C site, C(21) is bonded in a distorted trigonal planar geometry to one C(19), one C(20), and one H(13) atom. The C(21)-H(13) 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(15), one C(6), and one N(5) atom. The C(23)-N(5) bond length is 1.30 Å. In the twenty-fourth C site, C(24) is bonded in a single-bond geometry to one C(25) and one N(2) atom. The C(24)-C(25) bond length is 1.30 Å. The C(24)-N(2) bond length is 1.48 Å. In the twenty-fifth C site, C(25) is bonded in a distorted trigonal planar geometry to one C(24), one C(26), and one H(15) atom. The C(25)-C(26) bond length is 1.41 Å. The C(25)-H(15) 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(25), one C(29), and one H(16) atom. The C(26)-C(29) bond length is 1.38 Å. The C(26)-H(16) bond length is 0.93 Å. In the twenty-seventh C site, C(28) is bonded in a distorted single-bond geometry to one C(29) and one H(18) atom. The C(28)-C(29) bond length is 1.35 Å. The C(28)-H(18) bond length is 0.93 Å. In the twenty-eighth C site, C(29) is bonded in a trigonal planar geometry to one C(26), one C(28), and one C(30) atom. The C(29)-C(30) bond length is 1.50 Å. In the twenty-ninth C site, C(30) is bonded in a distorted bent 120 degrees geometry to one C(29), one O(3), and one O(4) atom. The C(30)-O(3) bond length is 1.25 Å. The C(30)-O(4) bond length is 1.27 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one C(11), one C(19), and one N(4) atom. The N(1)-N(4) bond length is 1.37 Å. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one C(15), one C(24), and one N(6) atom. The N(2)-N(6) bond length is 1.30 Å. In the third N site, N(3) is bonded in a distorted water-like geometry to one C(5) and one N(4) atom. The N(3)-N(4) bond length is 1.32 Å. In the fourth N site, N(4) is bonded in a water-like geometry to one N(1) and one N(3) atom. In the fifth N site, N(5) is bonded in a distorted single-bond geometry to one C(23) and one N(6) atom. The N(5)-N(6) bond length is 1.31 Å. In the sixth N site, N(6) is bonded in a water-like geometry to one N(2) and one N(5) atom. There are sixteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(7) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(8) atom. In the third H site, H(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(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(13) 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(15) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(16) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(17) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(18) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(20) 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(15) is bonded in a single-bond geometry to one C(25) atom. In the fifteenth H site, H(16) is bonded in a single-bond geometry to one C(26) atom. In the sixteenth H site, H(18) is bonded in a single-bond geometry to one C(28) 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(9) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(9) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(30) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(30) atom. Linkers: 4 [O]C(=O)c1ccc(-n2cc(-c3ccc(C(c4ccc(-c5cn(-c6ccc(C([O])=O)cc6)nn5)cc4)(c4ccc(-c5cn(-c6ccc(C([O])=O)cc6)nn5)cc4)c4ccc(-c5cn(-c6ccc(C([O])=O)cc6)nn5)cc4)cc3)nn2)cc1 ,4 [O]C(=O)c1ccc(-n2cc(-c3ccc(C(c4ccc(-c5cn(-c6c[c]c([C]=O)cc6)nn5)cc4)(c4ccc(-c5cn(-c6ccc(C([O])=O)cc6)nn5)cc4)c4ccc(-c5cn(-c6ccc(C([O])=O)cc6)nn5)cc4)cc3)nn2)cc1 ,4 [O]C(=O)c1ccc(-n2cc(-c3ccc(C(c4ccc(-c5cn(-c6ccc([C]=O)cc6)nn5)cc4)(c4ccc(-c5cn(-c6ccc(C([O])=O)cc6)nn5)cc4)c4ccc(-c5cn(-c6ccc(C([O])=O)cc6)nn5)cc4)cc3)nn2)cc1. Metal clusters: 4 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. The MOF has largest included sphere 7.96 A, density 0.70 g/cm3, surface area 4637.83 m2/g, accessible volume 1.03 cm3/g

INIQUR_clean

Fe2Ni3C26N21H42(CH2)4 crystallizes in the monoclinic C2/c space group. The structure consists of sixteen 02329_fluka molecules inside a Fe2Ni3C26N21H42 framework. In the Fe2Ni3C26N21H42 framework, Fe(1) is bonded in an octahedral geometry to one C(1), one C(2), one C(3), one C(4), one C(5), and one C(6) atom. The Fe(1)-C(1) bond length is 1.93 Å. The Fe(1)-C(2) bond length is 1.91 Å. The Fe(1)-C(3) bond length is 1.92 Å. The Fe(1)-C(4) bond length is 1.94 Å. The Fe(1)-C(5) bond length is 1.93 Å. The Fe(1)-C(6) bond length is 1.92 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in an octahedral geometry to one N(1), one N(3), one N(6), one N(7), one N(8), and one N(9) atom. The Ni(1)-N(1) bond length is 2.11 Å. The Ni(1)-N(3) bond length is 2.05 Å. The Ni(1)-N(6) bond length is 2.08 Å. The Ni(1)-N(7) bond length is 2.08 Å. The Ni(1)-N(8) bond length is 2.14 Å. The Ni(1)-N(9) bond length is 2.09 Å. In the second Ni site, Ni(2) is bonded in a square pyramidal geometry to one N(11), two equivalent N(10), and two equivalent N(2) atoms. The Ni(2)-N(11) bond length is 2.12 Å. Both Ni(2)-N(10) bond lengths are 2.09 Å. Both Ni(2)-N(2) bond lengths are 2.06 Å. There are thirteen inequivalent C sites. In the first C site, C(1) is bonded in a linear geometry to one Fe(1) and one N(1) atom. The C(1)-N(1) bond length is 1.15 Å. In the second C site, C(2) is bonded in a linear geometry to one Fe(1) and one N(2) atom. The C(2)-N(2) bond length is 1.16 Å. In the third C site, C(3) is bonded in a linear geometry to one Fe(1) and one N(3) atom. The C(3)-N(3) bond length is 1.15 Å. In the fourth C site, C(4) is bonded in a linear geometry to one Fe(1) and one N(4) atom. The C(4)-N(4) bond length is 1.15 Å. In the fifth C site, C(5) is bonded in a linear geometry to one Fe(1) and one N(5) atom. The C(5)-N(5) bond length is 1.15 Å. In the sixth C site, C(6) is bonded in a linear geometry to one Fe(1) and one N(6) atom. The C(6)-N(6) bond length is 1.16 Å. In the seventh C site, C(7) is bonded in a 4-coordinate geometry to one C(8), one N(7), one H(3), and one H(4) atom. The C(7)-C(8) bond length is 1.28 Å. The C(7)-N(7) bond length is 1.48 Å. The C(7)-H(3) bond length is 0.99 Å. The C(7)-H(4) bond length is 0.95 Å. In the eighth C site, C(8) is bonded in a distorted water-like geometry to one C(7), one H(5), and one H(6) atom. The C(8)-H(5) bond length is 0.95 Å. The C(8)-H(6) bond length is 0.98 Å. In the ninth C site, C(9) is bonded in a 3-coordinate geometry to one N(8), one H(7), and one H(8) atom. The C(9)-N(8) bond length is 1.44 Å. The C(9)-H(7) bond length is 0.99 Å. The C(9)-H(8) bond length is 1.03 Å. In the tenth C site, C(10) is bonded in a 2-coordinate geometry to one N(8), one H(10), and one H(11) atom. The C(10)-N(8) bond length is 1.42 Å. The C(10)-H(10) bond length is 1.06 Å. The C(10)-H(11) bond length is 0.96 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(12), one H(12), and one H(13) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-H(12) bond length is 0.88 Å. The C(11)-H(13) bond length is 0.98 Å. In the twelfth C site, C(12) is bonded in a 4-coordinate geometry to one C(11), one N(9), one H(14), and one H(15) atom. The C(12)-N(9) bond length is 1.42 Å. The C(12)-H(14) bond length is 0.96 Å. The C(12)-H(15) bond length is 1.01 Å. In the thirteenth C site, C(15) is bonded in a 3-coordinate geometry to one N(11), one H(24), and one H(25) atom. The C(15)-N(11) bond length is 1.38 Å. The C(15)-H(24) bond length is 1.03 Å. The C(15)-H(25) bond length is 0.95 Å. There are eleven inequivalent N sites. In the first N site, N(9) is bonded in a 2-coordinate geometry to one Ni(1), one C(12), one H(16), and one H(17) atom. The N(9)-H(16) bond length is 0.97 Å. The N(9)-H(17) bond length is 0.97 Å. In the second N site, N(10) is bonded in a distorted water-like geometry to one Ni(2), one H(18), and one H(19) atom. The N(10)-H(18) bond length is 0.95 Å. The N(10)-H(19) bond length is 0.98 Å. In the third N site, N(1) is bonded in a bent 150 degrees geometry to one Ni(1) and one C(1) atom. In the fourth N site, N(2) is bonded in a bent 150 degrees geometry to one Ni(2) and one C(2) atom. In the fifth N site, N(3) is bonded in a linear geometry to one Ni(1) and one C(3) atom. In the sixth N site, N(4) is bonded in a single-bond geometry to one C(4) atom. In the seventh N site, N(5) is bonded in a single-bond geometry to one C(5) atom. In the eighth N site, N(6) is bonded in a bent 150 degrees geometry to one Ni(1) and one C(6) atom. In the ninth N site, N(7) is bonded in a distorted water-like geometry to one Ni(1), one C(7), one H(1), and one H(2) atom. The N(7)-H(1) bond length is 1.00 Å. The N(7)-H(2) bond length is 0.94 Å. In the tenth N site, N(8) is bonded in a 4-coordinate geometry to one Ni(1), one C(10), one C(9), and one H(9) atom. The N(8)-H(9) bond length is 1.04 Å. In the eleventh N site, N(11) is bonded in a trigonal planar geometry to one Ni(2) and two equivalent C(15) atoms. There are twenty-one inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(7) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(7) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(8) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(8) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(9) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(9) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one N(8) 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(10) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(11) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(11) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(12) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(12) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one N(9) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one N(9) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one N(10) atom. In the nineteenth H site, H(19) is bonded in a single-bond geometry to one N(10) atom. In the twentieth H site, H(24) is bonded in a single-bond geometry to one C(15) atom. In the twenty-first H site, H(25) is bonded in a single-bond geometry to one C(15) atom. Linkers: 2 NCCC[N]CCCN ,4 NCCCNCCCN. Metal clusters: 4 [Fe] ,6 [Ni]. The MOF has largest included sphere 6.29 A, density 1.16 g/cm3, surface area 4850.70 m2/g, accessible volume 0.41 cm3/g

NIVWIY_clean

GdC2O5 crystallizes in the orthorhombic Amm2 space group. Gd(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), two equivalent O(4), and four equivalent O(1) atoms. The Gd(1)-O(2) bond length is 2.42 Å. The Gd(1)-O(3) bond length is 2.41 Å. Both Gd(1)-O(4) bond lengths are 2.46 Å. There are two shorter (2.43 Å) and two longer (2.44 Å) Gd(1)-O(1) bond lengths. There are three inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(4) and two equivalent O(1) atoms. The C(1)-O(4) bond length is 1.29 Å. Both C(1)-O(1) bond lengths are 1.27 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to two equivalent O(2) atoms. Both C(2)-O(2) bond lengths are 1.25 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to two equivalent O(3) atoms. Both C(3)-O(3) bond lengths are 1.26 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Gd(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Gd(1) and one C(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Gd(1) and one C(3) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to two equivalent Gd(1) and one C(1) atom. Linkers: 1 [O]C(=O)C([O])=O. Metal clusters: 2 [Gd]. The MOF has largest included sphere 4.39 A, density 3.03 g/cm3, surface area 1577.24 m2/g, accessible volume 0.09 cm3/g