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YAPMAF_clean

NiH6(C4N3)2 crystallizes in the cubic Ia-3d space group. Ni(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 Ni(1)-N(1) bond length is 2.01 Å. The Ni(1)-N(2) bond length is 2.02 Å. The Ni(1)-N(3) bond length is 2.03 Å. The Ni(1)-N(4) bond length is 1.99 Å. The Ni(1)-N(5) bond length is 2.07 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 1.34 Å. The C(1)-N(2) bond length is 1.37 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(3), one N(4), and one H(2) atom. The C(2)-N(3) bond length is 1.40 Å. The C(2)-N(4) bond length is 1.32 Å. The C(2)-H(2) bond length is 0.95 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(8) and one N(1) atom. The C(3)-C(8) bond length is 1.40 Å. The C(3)-N(1) bond length is 1.42 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(6), one N(3), and one H(3) atom. The C(4)-C(6) bond length is 1.40 Å. The C(4)-N(3) bond length is 1.39 Å. The C(4)-H(3) bond length is 0.95 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(4) atom. The C(5)-N(2) bond length is 1.37 Å. The C(5)-H(4) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a 3-coordinate geometry to one C(4), one C(7), and one N(4) atom. The C(6)-C(7) bond length is 1.40 Å. The C(6)-N(4) bond length is 1.41 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(6), one N(6), and one H(5) atom. The C(7)-N(6) bond length is 1.37 Å. The C(7)-H(5) bond length is 0.95 Å. In the eighth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(3), one N(5), and one H(6) atom. The C(8)-N(5) bond length is 1.39 Å. The C(8)-H(6) bond length is 0.94 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(1), one C(1), and one C(3) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Ni(1), one C(1), and one C(5) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Ni(1), one C(2), and one C(4) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Ni(1), one C(2), and one C(6) atom. In the fifth N site, N(5) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one C(8) atom. In the sixth N site, N(6) is bonded in a single-bond geometry to one C(7) atom. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(7) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(8) atom. Linkers: 47 [CH]([N][N]/C=C1/C=NC=N1)C1=CN=C[N]1 ,1 [CH]([N][N]/C=C1/C=NC=N1)[C]1C=NC=N1. Metal clusters: 48 [Ni]. The MOF has largest included sphere 8.18 A, density 1.01 g/cm3, surface area 3977.94 m2/g, accessible volume 0.67 cm3/g

YINPEQ_clean

CdC8H4O4Cl is Copper structured and crystallizes in the tetragonal P4_2/n space group. The structure is zero-dimensional and consists of four CdC8H4O4Cl clusters. Cd(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent Cl(1) atoms to form distorted edge-sharing CdCl2O4 octahedra. The Cd(1)-O(1) bond length is 2.29 Å. The Cd(1)-O(2) bond length is 2.45 Å. The Cd(1)-O(3) bond length is 2.36 Å. The Cd(1)-O(4) bond length is 2.34 Å. Both Cd(1)-Cl(1) bond lengths are 2.57 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(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 1.38 Å. The C(1)-C(4) bond length is 1.37 Å. In the second 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 1.25 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 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 distorted single-bond geometry to one C(6) and one H(3,4) atom. The C(5)-C(6) bond length is 1.38 Å. The C(5)-H(3,4) 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 1.51 Å. The C(6)-C(8) bond length is 1.38 Å. In the seventh C site, C(7) is bonded in a bent 120 degrees geometry to one C(6), one O(3), and one O(4) atom. The C(7)-O(3) bond length is 1.24 Å. The C(7)-O(4) bond length is 1.26 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(6) and one H(3,4) atom. The C(8)-H(3,4) bond length is 0.93 Å. 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(3,4) is bonded in a single-bond geometry to one C(5) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in an L-shaped geometry to one Cd(1) and one C(2) atom. In the second O site, O(2) is bonded in an L-shaped geometry to one Cd(1) and one C(2) atom. In the third O site, O(3) is bonded in an L-shaped geometry to one Cd(1) and one C(7) atom. In the fourth O site, O(4) is bonded in an L-shaped geometry to one Cd(1) and one C(7) atom. Cl(1) is bonded in an L-shaped geometry to two equivalent Cd(1) atoms. Linkers: 8 [O]C(=O)c1ccc(C([O])=O)cc1. Metal clusters: 4 Cl[Cd]12(O[C]O1)O[C]O2.Cl[Cd]12(O[C]O1)O[C]O2. RCSR code: lvt. The MOF has largest included sphere 9.47 A, density 0.67 g/cm3, surface area 3785.88 m2/g, accessible volume 1.11 cm3/g

VEZQEX_clean

InP2(HO4)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent In sites. In the first In site, In(1) is bonded to one O(1), one O(11), one O(3), one O(4), one O(6), and one O(8) atom to form InO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The In(1)-O(1) bond length is 2.11 Å. The In(1)-O(11) bond length is 2.16 Å. The In(1)-O(3) bond length is 2.14 Å. The In(1)-O(4) bond length is 2.16 Å. The In(1)-O(6) bond length is 2.14 Å. The In(1)-O(8) bond length is 2.18 Å. In the second In site, In(2) is bonded to two equivalent O(5), two equivalent O(7), and two equivalent O(9) atoms to form InO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. Both In(2)-O(5) bond lengths are 2.15 Å. Both In(2)-O(7) bond lengths are 2.14 Å. Both In(2)-O(9) bond lengths are 2.10 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(2), one O(3), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one In(2)O6 octahedra and corners with two equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-51°. The P(1)-O(11) bond length is 1.53 Å. The P(1)-O(2) bond length is 1.58 Å. The P(1)-O(3) bond length is 1.53 Å. The P(1)-O(7) bond length is 1.52 Å. In the second P site, P(2) is bonded to one O(12), one O(5), one O(6), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one In(2)O6 octahedra and corners with two equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-49°. The P(2)-O(12) bond length is 1.58 Å. The P(2)-O(5) bond length is 1.52 Å. The P(2)-O(6) bond length is 1.52 Å. The P(2)-O(8) bond length is 1.53 Å. In the third P site, P(3) is bonded to one O(1), one O(10), one O(4), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one In(2)O6 octahedra and corners with two equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-49°. The P(3)-O(1) bond length is 1.52 Å. The P(3)-O(10) bond length is 1.58 Å. The P(3)-O(4) bond length is 1.54 Å. The P(3)-O(9) bond length is 1.53 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(2) atom. The H(1)-O(2) bond length is 0.82 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(10) atom. The H(2)-O(10) bond length is 0.82 Å. In the third H site, H(3) is bonded in a single-bond geometry to one O(12) atom. The H(3)-O(12) bond length is 0.82 Å. There are twelve 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 P(3) atom. In the second O site, O(2) is bonded in a water-like geometry to one P(1) and one H(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one In(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one In(1) and one P(3) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one In(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one In(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one In(2) and one P(1) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one In(1) and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one In(2) and one P(3) atom. In the tenth O site, O(10) is bonded in a water-like geometry to one P(3) and one H(2) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one In(1) and one P(1) atom. In the twelfth O site, O(12) is bonded in a water-like geometry to one P(2) and one H(3) atom. Linkers: 24 [O]P([O])(=O)O. Metal clusters: 12 [In]. The MOF has largest included sphere 3.97 A, density 2.51 g/cm3, surface area 2210.46 m2/g, accessible volume 0.13 cm3/g

SOJTOC_clean

KZnC3O7(C4H5)3 crystallizes in the monoclinic C2/c space group. The structure consists of eight hexamethylbenzene molecules inside a KZnC3O7 framework. In the KZnC3O7 framework, K(1) is bonded in a 6-coordinate geometry to one O(1), one O(5), one O(6), one O(7), and two equivalent O(3) atoms. The K(1)-O(1) bond length is 3.05 Å. The K(1)-O(5) bond length is 2.75 Å. The K(1)-O(6) bond length is 2.76 Å. The K(1)-O(7) bond length is 2.98 Å. There is one shorter (2.84 Å) and one longer (2.88 Å) K(1)-O(3) bond length. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted tetrahedral geometry to two equivalent O(4) and two equivalent O(5) atoms. Both Zn(1)-O(4) bond lengths are 1.96 Å. Both Zn(1)-O(5) bond lengths are 1.97 Å. In the second Zn site, Zn(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(6) atoms. Both Zn(2)-O(1) bond lengths are 2.08 Å. Both Zn(2)-O(6) bond lengths are 2.14 Å. There are three inequivalent C sites. In the first 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 1.24 Å. In the second C site, C(13) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(13)-O(3) bond length is 1.20 Å. The C(13)-O(4) bond length is 1.29 Å. In the third C site, C(14) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(7) atom. The C(14)-O(5) bond length is 1.26 Å. The C(14)-O(7) bond length is 1.24 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one K(1), one Zn(2), and one C(5) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(5) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent K(1) and one C(13) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(13) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one K(1), one Zn(1), and one C(14) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one K(1) and one Zn(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one K(1) and one C(14) atom. Linkers: 8 Cc1c(CC([O])=O)c(C)c(CC([O])=O)c(C)c1CC([O])=O. Metal clusters: 8 [K] ,8 [Zn]. The MOF has largest included sphere 4.08 A, density 1.35 g/cm3, surface area 3733.07 m2/g, accessible volume 0.24 cm3/g

CUFFAL_clean

InH4(C3O2)4 crystallizes in the trigonal R3c space group. In(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 In(1)-O(1) bond length is 2.53 Å. The In(1)-O(2) bond length is 2.16 Å. The In(1)-O(3) bond length is 2.15 Å. The In(1)-O(4) bond length is 2.49 Å. The In(1)-O(5) bond length is 2.39 Å. The In(1)-O(6) bond length is 2.20 Å. The In(1)-O(7) bond length is 2.38 Å. The In(1)-O(8) bond length is 2.19 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(7) atom. The C(1)-C(2) bond length is 1.40 Å. The C(1)-C(6) bond length is 1.31 Å. The C(1)-C(7) bond length is 1.55 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(8) atom. The C(3)-C(4) bond length is 1.39 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(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 1.43 Å. The C(5)-C(9) bond length is 1.48 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 bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(7)-O(1) bond length is 1.22 Å. The C(7)-O(2) bond length is 1.25 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 1.29 Å. The C(8)-O(4) bond length is 1.28 Å. In the ninth C site, C(9) is bonded in a bent 120 degrees geometry to one C(5), one O(5), and one O(6) atom. The C(9)-O(5) bond length is 1.26 Å. The C(9)-O(6) bond length is 1.28 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to two equivalent C(11) and one H(4) atom. There is one shorter (1.39 Å) and one longer (1.42 Å) C(10)-C(11) bond length. 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(12) and two equivalent C(10) atoms. The C(11)-C(12) bond length is 1.50 Å. In the twelfth C site, C(12) is bonded in a bent 120 degrees geometry to one C(11), one O(7), and one O(8) atom. The C(12)-O(7) bond length is 1.25 Å. The C(12)-O(8) bond length is 1.27 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(10) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one In(1) and one C(7) atom. In the second O site, O(2) is bonded in a water-like geometry to one In(1) and one C(7) atom. In the third O site, O(3) is bonded in a water-like geometry to one In(1) and one C(8) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one In(1) and one C(8) atom. In the fifth O site, O(5) is bonded in a distorted L-shaped geometry to one In(1) and one C(9) atom. In the sixth O site, O(6) is bonded in an L-shaped geometry to one In(1) and one C(9) atom. In the seventh O site, O(7) is bonded in a distorted L-shaped geometry to one In(1) and one C(12) atom. In the eighth O site, O(8) is bonded in an L-shaped geometry to one In(1) and one C(12) atom. Linkers: 24 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 18 O=[C]O[In](O[C]=O)O[C]=O.[O][C]=O. RCSR code: ctn. The MOF has largest included sphere 6.84 A, density 0.91 g/cm3, surface area 3399.03 m2/g, accessible volume 0.75 cm3/g

ECAHEX_clean

CuC14H8(NO2)2(CH3)2(CH)2 crystallizes in the trigonal R-3 space group. The structure consists of eighteen 02329_fluka molecules and eighteen 02329_fluka molecules inside a CuC14H8(NO2)2 framework. In the CuC14H8(NO2)2 framework, Cu(1) is bonded in an octahedral geometry to two equivalent N(1), two equivalent O(1), and two equivalent O(2) atoms. Both Cu(1)-N(1) bond lengths are 2.38 Å. Both Cu(1)-O(1) bond lengths are 1.96 Å. Both Cu(1)-O(2) bond lengths are 1.99 Å. There are seven inequivalent C sites. In the first C site, C(8) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(7) atom. The C(8)-N(1) bond length is 1.32 Å. The C(8)-H(7) bond length is 0.93 Å. In the second C site, C(9) is bonded in a 3-coordinate geometry to one C(6), one N(1), and one H(8) atom. The C(9)-C(6) bond length is 1.37 Å. The C(9)-N(1) bond length is 1.33 Å. The C(9)-H(8) bond length is 0.93 Å. In the third C site, C(2) is bonded in a distorted single-bond geometry to one O(2) atom. The C(2)-O(2) bond length is 1.26 Å. In the fourth C site, C(4) is bonded in a single-bond geometry to one C(5) and one O(1) atom. The C(4)-C(5) bond length is 1.50 Å. The C(4)-O(1) bond length is 1.27 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 1.38 Å. The C(5)-C(7) bond length is 1.38 Å. In the sixth C site, C(6) is bonded in a single-bond geometry to one C(5), one C(9), and one H(5) atom. The C(6)-H(5) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(5) and one H(6) atom. The C(7)-H(6) bond length is 0.93 Å. N(1) is bonded in a trigonal planar geometry to one Cu(1), one C(8), and one C(9) atom. There are four inequivalent H sites. In the first H site, H(5) is bonded in a single-bond geometry to one C(6) atom. In the second H site, H(6) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(7) is bonded in a single-bond geometry to one C(8) atom. In the fourth H site, H(8) 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 bent 120 degrees geometry to one Cu(1) and one C(4) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(2) atom. Linkers: 6 CC(=O)[CH]C(=O)c1ccncc1. Metal clusters: 3 [Cu]. The MOF has largest included sphere 6.93 A, density 1.21 g/cm3, surface area 4823.58 m2/g, accessible volume 0.36 cm3/g

SAJRUT_clean

FeH3(C2O)4 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(12), one O(16), one O(2), and one O(3) atom. The Fe(1)-O(1) bond length is 2.12 Å. The Fe(1)-O(11) bond length is 2.16 Å. The Fe(1)-O(12) bond length is 2.00 Å. The Fe(1)-O(16) bond length is 2.20 Å. The Fe(1)-O(2) bond length is 2.36 Å. The Fe(1)-O(3) bond length is 2.01 Å. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(10), one O(13), one O(5), one O(6), one O(7), and one O(9) atom. The Fe(2)-O(10) bond length is 2.08 Å. The Fe(2)-O(13) bond length is 2.26 Å. The Fe(2)-O(5) bond length is 2.02 Å. The Fe(2)-O(6) bond length is 2.10 Å. The Fe(2)-O(7) bond length is 2.33 Å. The Fe(2)-O(9) bond length is 2.10 Å. In the third Fe site, Fe(3) is bonded in a 3-coordinate geometry to one O(1), one O(15), and one O(8) atom. The Fe(3)-O(1) bond length is 2.18 Å. The Fe(3)-O(15) bond length is 2.08 Å. The Fe(3)-O(8) bond length is 2.11 Å. In the fourth Fe site, Fe(4) is bonded in a 3-coordinate geometry to one O(14), one O(4), and one O(6) atom. The Fe(4)-O(14) bond length is 2.10 Å. The Fe(4)-O(4) bond length is 2.11 Å. The Fe(4)-O(6) bond length is 2.19 Å. There are thirty-two inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.48 Å. The C(1)-O(1) bond length is 1.34 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(32) atom. The C(2)-C(3) bond length is 1.41 Å. The C(2)-C(32) bond length is 1.34 Å. In the third C site, C(3) is bonded in a single-bond geometry to one C(2), one C(24), and one H(1) atom. The C(3)-C(24) bond length is 1.42 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a bent 120 degrees geometry to one C(18), one O(6), and one O(7) atom. The C(4)-C(18) bond length is 1.46 Å. The C(4)-O(6) bond length is 1.29 Å. The C(4)-O(7) bond length is 1.26 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(16), one C(17), and one C(28) atom. The C(5)-C(16) bond length is 1.52 Å. The C(5)-C(17) bond length is 1.38 Å. The C(5)-C(28) bond length is 1.42 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(10), one C(14), and one C(21) atom. The C(6)-C(10) bond length is 1.37 Å. The C(6)-C(14) bond length is 1.49 Å. The C(6)-C(21) bond length is 1.42 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(21), one C(24), and one C(27) atom. The C(7)-C(21) bond length is 1.36 Å. The C(7)-C(24) bond length is 1.52 Å. The C(7)-C(27) bond length is 1.38 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(10), one C(25), and one C(27) atom. The C(8)-C(10) bond length is 1.39 Å. The C(8)-C(25) bond length is 1.52 Å. The C(8)-C(27) bond length is 1.39 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(26), one C(29), and one C(31) atom. The C(9)-C(26) bond length is 1.40 Å. The C(9)-C(29) bond length is 1.40 Å. The C(9)-C(31) bond length is 1.51 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(6), one C(8), and one H(2) atom. The C(10)-H(2) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(23), one C(28), and one C(30) atom. The C(11)-C(23) bond length is 1.36 Å. The C(11)-C(28) bond length is 1.37 Å. The C(11)-C(30) bond length is 1.48 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(15), one C(20), and one C(26) atom. The C(12)-C(15) bond length is 1.53 Å. The C(12)-C(20) bond length is 1.40 Å. The C(12)-C(26) bond length is 1.38 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(22), one C(24), and one H(3) atom. The C(13)-C(22) bond length is 1.41 Å. The C(13)-C(24) bond length is 1.39 Å. The C(13)-H(3) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(15), and one O(3) atom. The C(14)-O(15) bond length is 1.29 Å. The C(14)-O(3) bond length is 1.25 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(12), one O(12), and one O(8) atom. The C(15)-O(12) bond length is 1.26 Å. The C(15)-O(8) bond length is 1.23 Å. In the sixteenth C site, C(16) is bonded in a trigonal planar geometry to one C(20), one C(29), and one C(5) atom. The C(16)-C(20) bond length is 1.37 Å. The C(16)-C(29) bond length is 1.41 Å. In the seventeenth C site, C(17) is bonded in a single-bond geometry to one C(18), one C(5), and one H(4) atom. The C(17)-C(18) bond length is 1.34 Å. The C(17)-H(4) bond length is 0.93 Å. In the eighteenth C site, C(18) is bonded in a trigonal planar geometry to one C(17), one C(23), and one C(4) atom. The C(18)-C(23) bond length is 1.41 Å. In the nineteenth C site, C(19) is bonded in a bent 120 degrees geometry to one C(22), one O(13), and one O(9) atom. The C(19)-C(22) bond length is 1.47 Å. The C(19)-O(13) bond length is 1.26 Å. The C(19)-O(9) bond length is 1.27 Å. In the twentieth C site, C(20) is bonded in a distorted single-bond geometry to one C(12), one C(16), and one H(5) atom. The C(20)-H(5) bond length is 0.93 Å. In the twenty-first C site, C(21) is bonded in a distorted single-bond geometry to one C(6), one C(7), and one H(6) atom. The C(21)-H(6) bond length is 0.93 Å. In the twenty-second C site, C(22) is bonded in a trigonal planar geometry to one C(13), one C(19), and one C(32) atom. The C(22)-C(32) bond length is 1.41 Å. In the twenty-third C site, C(23) is bonded in a distorted single-bond geometry to one C(11), one C(18), and one H(7) atom. The C(23)-H(7) bond length is 0.93 Å. In the twenty-fourth C site, C(24) is bonded in a trigonal planar geometry to one C(13), one C(3), and one C(7) atom. In the twenty-fifth C site, C(25) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(4), and one O(5) atom. The C(25)-O(4) bond length is 1.25 Å. The C(25)-O(5) bond length is 1.27 Å. In the twenty-sixth C site, C(26) is bonded in a distorted single-bond geometry to one C(12), one C(9), and one H(8) atom. The C(26)-H(8) bond length is 0.93 Å. In the twenty-seventh C site, C(27) is bonded in a distorted single-bond geometry to one C(7), one C(8), and one H(9) atom. The C(27)-H(9) bond length is 0.93 Å. In the twenty-eighth C site, C(28) is bonded in a distorted single-bond geometry to one C(11), one C(5), and one H(10) atom. The C(28)-H(10) bond length is 0.93 Å. In the twenty-ninth C site, C(29) is bonded in a distorted single-bond geometry to one C(16), one C(9), and one H(11) atom. The C(29)-H(11) bond length is 0.93 Å. In the thirtieth C site, C(30) is bonded in a bent 120 degrees geometry to one C(11), one O(11), and one O(16) atom. The C(30)-O(11) bond length is 1.26 Å. The C(30)-O(16) bond length is 1.27 Å. In the thirty-first C site, C(31) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(10), and one O(14) atom. The C(31)-O(10) bond length is 1.21 Å. The C(31)-O(14) bond length is 1.29 Å. In the thirty-second C site, C(32) is bonded in a distorted single-bond geometry to one C(2), one C(22), and one H(12) atom. The C(32)-H(12) bond length is 0.93 Å. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(10) 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(17) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(20) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(21) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(23) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(26) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(27) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(28) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(29) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(32) atom. There are sixteen inequivalent O sites. In the first O site, O(13) is bonded in an L-shaped geometry to one Fe(2) and one C(19) atom. In the second O site, O(14) is bonded in a distorted single-bond geometry to one Fe(4) and one C(31) atom. In the third O site, O(15) is bonded in a distorted single-bond geometry to one Fe(3) and one C(14) atom. In the fourth O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one C(14) atom. In the fifth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Fe(4) and one C(25) atom. In the sixth O site, O(5) is bonded in a bent 120 degrees geometry to one Fe(2) and one C(25) atom. In the seventh O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Fe(2), one Fe(4), and one C(4) atom. In the eighth O site, O(16) is bonded in an L-shaped geometry to one Fe(1) and one C(30) atom. In the ninth O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one Fe(3), and one C(1) atom. In the tenth O site, O(7) is bonded in a distorted L-shaped geometry to one Fe(2) and one C(4) atom. In the eleventh O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Fe(3) and one C(15) atom. In the twelfth O site, O(9) is bonded in an L-shaped geometry to one Fe(2) and one C(19) atom. In the thirteenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Fe(2) and one C(31) atom. In the fourteenth O site, O(11) is bonded in an L-shaped geometry to one Fe(1) and one C(30) atom. In the fifteenth O site, O(2) is bonded in a distorted L-shaped geometry to one Fe(1) and one C(1) atom. In the sixteenth O site, O(12) is bonded in a bent 120 degrees geometry to one Fe(1) and one C(15) atom. Linkers: 8 [O]C(=O)c1cc(C([O])=O)cc(-c2cc(C([O])=O)cc(C([O])=O)c2)c1. Metal clusters: 8 [C]1O[Fe]O[C]O[Fe]23(O1)(O[C]O2)O[C]O3. RCSR code: pts. The MOF has largest included sphere 6.76 A, density 0.83 g/cm3, surface area 3795.85 m2/g, accessible volume 0.87 cm3/g

FUZPUN_clean

NiC10H12(N3O)2(CH)2 crystallizes in the orthorhombic Fdd2 space group. The structure consists of sixteen 02329_fluka molecules inside a NiC10H12(N3O)2 framework. In the NiC10H12(N3O)2 framework, Ni(1) is bonded in an octahedral geometry to two equivalent N(1), two equivalent N(3), and two equivalent O(1) atoms. Both Ni(1)-N(1) bond lengths are 2.07 Å. Both Ni(1)-N(3) bond lengths are 2.16 Å. Both Ni(1)-O(1) bond lengths are 2.02 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(2), and one O(1) atom. The C(1)-C(2) bond length is 1.47 Å. The C(1)-N(2) bond length is 1.33 Å. The C(1)-O(1) 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(6) atom. The C(2)-C(3) 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 C(2), one N(1), and one H(1) atom. The C(3)-N(1) bond length is 1.35 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(2) atom. The C(4)-N(1) bond length is 1.34 Å. The C(4)-H(2) bond length is 0.93 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. There are three inequivalent N sites. In the first N site, N(2) is bonded in a 3-coordinate geometry to one C(1), one N(3), and one H(5) atom. The N(2)-N(3) bond length is 1.42 Å. The N(2)-H(5) bond length is 0.86 Å. In the second N site, N(3) is bonded in a water-like geometry to one Ni(1), one N(2), one H(6), and one H(7) atom. The N(3)-H(6) bond length is 0.90 Å. The N(3)-H(7) bond length is 0.90 Å. In the third N site, N(1) is bonded in a trigonal planar geometry to one Ni(1), one C(3), and one C(4) atom. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(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 N(2) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one N(3) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one N(3) atom. O(1) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(1) atom. Linkers: 16 NNC(=O)c1cccnc1. Metal clusters: 8 [Ni]. The MOF has largest included sphere 4.75 A, density 1.02 g/cm3, surface area 4471.03 m2/g, accessible volume 0.55 cm3/g

PUWCOZ_clean

Ni2C14H14O9 crystallizes in the orthorhombic P2_12_12_1 space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted T-shaped geometry to one O(1), one O(4), and one O(9) atom. The Ni(1)-O(1) bond length is 2.04 Å. The Ni(1)-O(4) bond length is 1.99 Å. The Ni(1)-O(9) bond length is 2.10 Å. In the second Ni site, Ni(2) is bonded in an octahedral geometry to one O(2), one O(3), one O(5), one O(6), one O(8), and one O(9) atom. The Ni(2)-O(2) bond length is 2.03 Å. The Ni(2)-O(3) bond length is 1.98 Å. The Ni(2)-O(5) bond length is 2.12 Å. The Ni(2)-O(6) bond length is 2.13 Å. The Ni(2)-O(8) bond length is 2.03 Å. The Ni(2)-O(9) bond length is 2.09 Å. There are fourteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.55 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 to one C(1), one C(3), one C(7), and one C(8) atom to form corner-sharing CC4 tetrahedra. The C(2)-C(3) bond length is 1.53 Å. The C(2)-C(7) bond length is 1.55 Å. The C(2)-C(8) bond length is 1.55 Å. In the third C site, C(3) is bonded in a water-like geometry to one C(2); one C(4); and two equivalent H(1,2) atoms. The C(3)-C(4) bond length is 1.55 Å. Both C(3)-H(1,2) bond lengths are 0.95 Å. In the fourth C site, C(4) is bonded to one C(10), one C(12), one C(3), and one C(5) atom to form corner-sharing CC4 tetrahedra. The C(4)-C(10) bond length is 1.54 Å. The C(4)-C(12) bond length is 1.54 Å. The C(4)-C(5) bond length is 1.54 Å. In the fifth C site, C(5) is bonded in a water-like geometry to one C(4); one C(6); and two equivalent H(3,4) atoms. The C(5)-C(6) bond length is 1.53 Å. Both C(5)-H(3,4) bond lengths are 0.95 Å. In the sixth C site, C(6) is bonded to one C(11), one C(13), one C(5), and one C(7) atom to form corner-sharing CC4 tetrahedra. The C(6)-C(11) bond length is 1.54 Å. The C(6)-C(13) bond length is 1.52 Å. The C(6)-C(7) bond length is 1.55 Å. In the seventh C site, C(7) is bonded in a water-like geometry to one C(2); one C(6); and two equivalent H(5,6) atoms. Both C(7)-H(5,6) bond lengths are 0.95 Å. In the eighth C site, C(8) is bonded in a water-like geometry to one C(2); one C(9); and two equivalent H(7,8) atoms. The C(8)-C(9) bond length is 1.53 Å. Both C(8)-H(7,8) bond lengths are 0.95 Å. In the ninth C site, C(9) is bonded to one C(10), one C(11), one C(14), and one C(8) atom to form corner-sharing CC4 tetrahedra. The C(9)-C(10) bond length is 1.52 Å. The C(9)-C(11) bond length is 1.54 Å. The C(9)-C(14) bond length is 1.54 Å. In the tenth C site, C(10) is bonded in a water-like geometry to one C(4), one C(9), one H(10), and one H(9) atom. The C(10)-H(10) bond length is 0.95 Å. The C(10)-H(9) bond length is 0.95 Å. In the eleventh C site, C(11) is bonded in a water-like geometry to one C(6), one C(9), one H(11), and one H(12) atom. The C(11)-H(11) bond length is 0.95 Å. The C(11)-H(12) 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(4), one O(3), and one O(4) atom. The C(12)-O(3) bond length is 1.24 Å. The C(12)-O(4) 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(6), one O(5), and one O(6) atom. The C(13)-O(5) bond length is 1.27 Å. The C(13)-O(6) 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(9), one O(7), and one O(8) atom. The C(14)-O(7) bond length is 1.29 Å. The C(14)-O(8) bond length is 1.22 Å. There are ten inequivalent H sites. In the first H site, H(1,2) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(3,4) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(5,6) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(7,8) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(9) is bonded in a single-bond geometry to one C(10) atom. In the sixth H site, H(10) is bonded in a single-bond geometry to one C(10) atom. In the seventh H site, H(11) is bonded in a single-bond geometry to one C(11) atom. In the eighth H site, H(12) is bonded in a single-bond geometry to one C(11) atom. In the ninth H site, H(13) is bonded in a single-bond geometry to one O(9) atom. The H(13)-O(9) bond length is 0.90 Å. In the tenth H site, H(14) is bonded in a single-bond geometry to one O(9) atom. The H(14)-O(9) bond length is 0.80 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(1), one Ni(2), one H(13), and one H(14) atom. In the second O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one C(1) atom. In the third O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ni(2) and one C(1) atom. In the fourth O site, O(3) is bonded in a bent 120 degrees geometry to one Ni(2) and one C(12) atom. In the fifth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one C(12) atom. In the sixth O site, O(5) is bonded in an L-shaped geometry to one Ni(2) and one C(13) atom. In the seventh O site, O(6) is bonded in a distorted L-shaped geometry to one Ni(2) and one C(13) atom. In the eighth O site, O(7) is bonded in a single-bond geometry to one C(14) atom. In the ninth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Ni(2) and one C(14) atom. Linkers: 4 [O]C(=O)[C@]12C[C@]3(C([O])=O)C[C@](C([O])=O)(C1)C[C@](C([O])=O)(C2)C3. Metal clusters: 4 O.O=[C]O[Ni]12(O[C]O[Ni]O[C]O1)O[C]O2. RCSR code: sra. The MOF has largest included sphere 4.23 A, density 1.37 g/cm3, surface area 3421.04 m2/g, accessible volume 0.35 cm3/g

VAZROF_clean

FeC22H14(NO2)2 crystallizes in the orthorhombic Pcca space group. The structure consists of a FeC22H14(NO2)2 framework. Fe(1) is bonded in a distorted trigonal bipyramidal geometry to one N(1), one N(2), one O(1), one O(2), and one O(4) atom. The Fe(1)-N(1) bond length is 2.17 Å. The Fe(1)-N(2) bond length is 2.19 Å. The Fe(1)-O(1) bond length is 2.05 Å. The Fe(1)-O(2) bond length is 2.03 Å. The Fe(1)-O(4) bond length is 2.07 Å. There are twenty-two inequivalent C sites. In the first C site, C(9) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(7) atom. The C(9)-N(2) bond length is 1.39 Å. The C(9)-H(7) bond length is 0.93 Å. In the second C site, C(10) is bonded in a distorted single-bond geometry to one C(6) and one H(8) atom. The C(10)-C(6) bond length is 1.39 Å. The C(10)-H(8) bond length is 0.93 Å. In the third C site, C(11) is bonded in a bent 120 degrees geometry to one C(13), one O(1), and one O(2) atom. The C(11)-C(13) bond length is 1.49 Å. The C(11)-O(1) bond length is 1.24 Å. The C(11)-O(2) bond length is 1.26 Å. In the fourth C site, C(12) is bonded in a distorted single-bond geometry to one C(13), one C(17), and one H(9) atom. The C(12)-C(13) bond length is 1.39 Å. The C(12)-C(17) bond length is 1.39 Å. The C(12)-H(9) bond length is 0.93 Å. In the fifth C site, C(13) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(14) atom. The C(13)-C(14) bond length is 1.37 Å. In the sixth C site, C(14) is bonded in a single-bond geometry to one C(13) and one H(10) atom. The C(14)-H(10) bond length is 0.93 Å. In the seventh C site, C(15) is bonded in a distorted single-bond geometry to one C(16) and one H(11) atom. The C(15)-C(16) bond length is 1.38 Å. The C(15)-H(11) bond length is 0.93 Å. In the eighth C site, C(22) is bonded in a bent 120 degrees geometry to one C(20), one O(3), and one O(4) atom. The C(22)-C(20) bond length is 1.56 Å. The C(22)-O(3) bond length is 1.17 Å. The C(22)-O(4) bond length is 1.28 Å. In the ninth C site, C(16) is bonded in a trigonal planar geometry to one C(15), one C(17), and one C(21) atom. The C(16)-C(17) bond length is 1.40 Å. The C(16)-C(21) bond length is 1.41 Å. In the tenth 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 1.39 Å. In the eleventh C site, C(18) is bonded in a single-bond geometry to one C(17) and one H(12) atom. The C(18)-H(12) bond length is 0.93 Å. In the twelfth C site, C(19) is bonded in a single-bond geometry to one C(20) and one H(13) atom. The C(19)-C(20) bond length is 1.39 Å. The C(19)-H(13) bond length is 0.93 Å. In the thirteenth C site, C(20) is bonded in a trigonal planar geometry to one C(19), one C(21), and one C(22) atom. The C(20)-C(21) bond length is 1.38 Å. In the fourteenth C site, C(21) is bonded in a distorted single-bond geometry to one C(16), one C(20), and one H(14) atom. The C(21)-H(14) bond length is 0.93 Å. In the fifteenth C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one N(1), and one H(1) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-N(1) bond length is 1.39 Å. The C(1)-H(1) bond length is 0.93 Å. In the sixteenth C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(2) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-H(2) bond length is 0.93 Å. In the seventeenth C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(6) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-C(6) bond length is 1.55 Å. In the eighteenth C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one H(3) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-H(3) bond length is 0.93 Å. In the nineteenth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one N(1), and one H(4) atom. The C(5)-N(1) bond length is 1.39 Å. The C(5)-H(4) bond length is 0.93 Å. In the twentieth C site, C(6) is bonded in a trigonal planar geometry to one C(10), one C(3), and one C(7) atom. The C(6)-C(7) bond length is 1.40 Å. In the twenty-first C site, C(7) is bonded in a distorted single-bond geometry to one C(6), one C(8), and one H(5) atom. The C(7)-C(8) bond length is 1.39 Å. The C(7)-H(5) bond length is 0.93 Å. In the twenty-second C site, C(8) is bonded in a 3-coordinate geometry to one C(7), one N(2), and one H(6) atom. The C(8)-N(2) bond length is 1.39 Å. The C(8)-H(6) 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 Fe(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 Fe(1), one C(8), and one C(9) 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(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(7) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(8) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(9) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(10) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(12) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(14) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(15) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(18) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(19) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(21) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Fe(1) and one C(11) atom. In the second O site, O(2) is bonded in a linear geometry to one Fe(1) and one C(11) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(22) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one Fe(1) and one C(22) atom. Linkers: 6 [O]C(=O)c1ccc2cc(C([O])=O)ccc2c1 ,2 [O][C]c1ccc2cc(C([O])=O)ccc2c1. Metal clusters: 4 O=[C]O[Fe]1O[C]O[Fe](O[C]=O)O[C]O1. RCSR code: sql. The MOF has largest included sphere 5.03 A, density 1.24 g/cm3, surface area 4482.67 m2/g, accessible volume 0.23 cm3/g

WABWEC_clean

Cu(CO3)2 crystallizes in the cubic Im-3m space group. Cu(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(1) and four equivalent O(2) atoms. All Cu(1)-O(1) bond lengths are 2.59 Å. All Cu(1)-O(2) bond lengths are 2.12 Å. C(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(2) atoms. The C(1)-O(1) bond length is 1.27 Å. Both C(1)-O(2) bond lengths are 1.26 Å. There are two inequivalent O sites. In the first O site, O(2) is bonded in a water-like geometry to one Cu(1) and one C(1) atom. In the second O site, O(1) is bonded in a single-bond geometry to two equivalent Cu(1) and one C(1) atom. Linkers: 24 [O]C([O])=O. Metal clusters: 12 [Cu]. The MOF has largest included sphere 9.48 A, density 1.19 g/cm3, surface area 3686.38 m2/g, accessible volume 0.53 cm3/g

GUCHUJ_clean

Cu3H4(C5O4)4 crystallizes in the triclinic P1 space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square pyramidal geometry to one O(1), one O(10), one O(12), one O(14), and one O(6) atom. The Cu(1)-O(1) bond length is 1.97 Å. The Cu(1)-O(10) bond length is 2.13 Å. The Cu(1)-O(12) bond length is 1.98 Å. The Cu(1)-O(14) bond length is 1.99 Å. The Cu(1)-O(6) bond length is 1.97 Å. In the second Cu site, Cu(2) is bonded in a distorted trigonal bipyramidal geometry to one O(11), one O(13), one O(15), one O(2), and one O(5) atom. The Cu(2)-O(11) bond length is 1.96 Å. The Cu(2)-O(13) bond length is 2.01 Å. The Cu(2)-O(15) bond length is 2.10 Å. The Cu(2)-O(2) bond length is 1.96 Å. The Cu(2)-O(5) bond length is 1.97 Å. In the third Cu site, Cu(3) is bonded in a linear geometry to one O(4) and one O(7) atom. The Cu(3)-O(4) bond length is 1.87 Å. The Cu(3)-O(7) bond length is 1.88 Å. There are twenty 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(8) atom. The C(1)-C(2) bond length is 1.45 Å. The C(1)-C(6) bond length is 1.38 Å. The C(1)-C(8) bond length is 1.50 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(1) atom. The C(2)-C(3) bond length is 1.39 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 C(9) atom. The C(3)-C(4) bond length is 1.46 Å. The C(3)-C(9) bond length is 1.40 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(10), one C(3), and one C(5) atom. The C(4)-C(10) bond length is 1.49 Å. The C(4)-C(5) bond length is 1.36 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4), one C(6), and one H(2) atom. The C(5)-C(6) bond length is 1.38 Å. The C(5)-H(2) bond length is 0.95 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 1.57 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(1), and one O(2) atom. The C(7)-O(1) bond length is 1.25 Å. The C(7)-O(2) bond length is 1.29 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(1), 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 1.28 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(5), and one O(6) atom. The C(9)-O(5) bond length is 1.29 Å. The C(9)-O(6) bond length is 1.24 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(7), and one O(8) atom. The C(10)-O(7) bond length is 1.27 Å. The C(10)-O(8) bond length is 1.26 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(12), one C(16), and one C(20) atom. The C(11)-C(12) bond length is 1.38 Å. The C(11)-C(16) bond length is 1.48 Å. The C(11)-C(20) bond length is 1.48 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(3) atom. The C(12)-C(13) bond length is 1.40 Å. The C(12)-H(3) bond length is 0.95 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(18) atom. The C(13)-C(14) bond length is 1.33 Å. The C(13)-C(18) bond length is 1.57 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(17) atom. The C(14)-C(15) bond length is 1.43 Å. The C(14)-C(17) bond length is 1.55 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(4) atom. The C(15)-C(16) bond length is 1.35 Å. The C(15)-H(4) bond length is 0.95 Å. In the sixteenth C site, C(16) is bonded in a trigonal planar geometry to one C(11), one C(15), and one C(19) atom. The C(16)-C(19) bond length is 1.44 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(14), 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 1.25 Å. In the eighteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(11), and one O(12) atom. The C(18)-O(11) bond length is 1.22 Å. The C(18)-O(12) bond length is 1.31 Å. In the nineteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one C(16), one O(13), and one O(14) atom. The C(19)-O(13) bond length is 1.23 Å. The C(19)-O(14) bond length is 1.29 Å. In the twentieth C site, C(20) is bonded in a distorted trigonal planar geometry to one C(11), one O(15), and one O(16) atom. The C(20)-O(15) bond length is 1.26 Å. The C(20)-O(16) bond length is 1.23 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(3) is bonded in a single-bond geometry to one C(12) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(15) atom. There are sixteen 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(7) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(7) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(8) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Cu(3) and one C(8) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(9) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(9) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Cu(3) and one C(10) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one C(10) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one C(17) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Cu(1) and one C(17) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(18) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(18) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(19) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(19) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Cu(2) and one C(20) atom. In the sixteenth O site, O(16) is bonded in a single-bond geometry to one C(20) atom. Linkers: 2 [O]C(=O)c1cc(C([O])=O)c(C([O])=O)cc1C([O])=O. Metal clusters: 1 O=[C]O[Cu]1234O[C]O[Cu]1(O[C]=O)(O[C]O2)(O[C]O3)O[C]O4 ,1 O=[C]O[Cu]O[C]=O. The MOF has largest included sphere 4.84 A, density 1.44 g/cm3, surface area 3437.56 m2/g, accessible volume 0.33 cm3/g

AWIBAK_clean

Cu17C96H48(N18Cl)2(C3NH4)24 crystallizes in the monoclinic C2/c space group. The structure consists of ninety-six 1-methylethenylamine molecules inside a Cu17C96H48(N18Cl)2 framework. In the Cu17C96H48(N18Cl)2 framework, there are nine inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a trigonal planar geometry to one N(1), one N(14), and one N(17) atom. The Cu(1)-N(1) bond length is 1.95 Å. The Cu(1)-N(14) bond length is 1.96 Å. The Cu(1)-N(17) bond length is 1.96 Å. In the second Cu site, Cu(2) is bonded in a linear geometry to one N(12) and one N(2) atom. The Cu(2)-N(12) bond length is 1.88 Å. The Cu(2)-N(2) bond length is 1.87 Å. In the third Cu site, Cu(3) is bonded in a distorted T-shaped geometry to one N(6), one N(7), and one Cl(1) atom. The Cu(3)-N(6) bond length is 1.92 Å. The Cu(3)-N(7) bond length is 1.91 Å. The Cu(3)-Cl(1) bond length is 2.50 Å. In the fourth Cu site, Cu(4) is bonded in a linear geometry to one N(16) and one N(9) atom. The Cu(4)-N(16) bond length is 1.86 Å. The Cu(4)-N(9) bond length is 1.87 Å. In the fifth Cu site, Cu(5) is bonded in a distorted T-shaped geometry to one N(10), one N(8), and one Cl(1) atom. The Cu(5)-N(10) bond length is 1.91 Å. The Cu(5)-N(8) bond length is 1.90 Å. The Cu(5)-Cl(1) bond length is 2.53 Å. In the sixth Cu site, Cu(6) is bonded in a distorted T-shaped geometry to one N(15), one N(5), and one Cl(1) atom. The Cu(6)-N(15) bond length is 1.90 Å. The Cu(6)-N(5) bond length is 1.90 Å. The Cu(6)-Cl(1) bond length is 2.66 Å. In the seventh Cu site, Cu(7) is bonded in a distorted T-shaped geometry to one N(11), one N(4), and one Cl(1) atom. The Cu(7)-N(11) bond length is 1.90 Å. The Cu(7)-N(4) bond length is 1.90 Å. The Cu(7)-Cl(1) bond length is 2.66 Å. In the eighth Cu site, Cu(8) is bonded in a linear geometry to one N(13) and one N(3) atom. The Cu(8)-N(13) bond length is 1.86 Å. The Cu(8)-N(3) bond length is 1.87 Å. In the ninth Cu site, Cu(9) is bonded in a linear geometry to two equivalent N(18) atoms. Both Cu(9)-N(18) bond lengths are 1.87 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(5), one N(4), and one N(6) atom. The C(1)-C(5) bond length is 1.46 Å. The C(1)-N(4) bond length is 1.36 Å. The C(1)-N(6) bond length is 1.32 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(5) and one H(25) atom. The C(2)-C(5) bond length is 1.39 Å. The C(2)-H(25) bond length is 0.93 Å. In the third C site, C(5) is bonded in a trigonal planar geometry to one C(1), one C(2), and one C(6) atom. The C(5)-C(6) bond length is 1.39 Å. In the fourth C site, C(6) is bonded in a distorted single-bond geometry to one C(5) and one H(27) atom. The C(6)-H(27) bond length is 0.93 Å. In the fifth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(9), one N(4), and one N(5) atom. The C(8)-C(9) bond length is 1.47 Å. The C(8)-N(4) bond length is 1.36 Å. The C(8)-N(5) bond length is 1.33 Å. In the sixth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(8) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-C(12) bond length is 1.39 Å. In the seventh C site, C(10) is bonded in a distorted single-bond geometry to one C(9) and one H(29) atom. The C(10)-H(29) bond length is 0.93 Å. In the eighth C site, C(12) is bonded in a distorted single-bond geometry to one C(9) and one H(31) atom. The C(12)-H(31) bond length is 0.93 Å. In the ninth C site, C(15) is bonded in a distorted trigonal planar geometry to one C(16), one N(11), and one N(12) atom. The C(15)-C(16) bond length is 1.46 Å. The C(15)-N(11) bond length is 1.32 Å. The C(15)-N(12) bond length is 1.36 Å. In the tenth 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 1.39 Å. The C(16)-C(19) bond length is 1.39 Å. In the eleventh C site, C(17) is bonded in a distorted single-bond geometry to one C(16) and one H(33) atom. The C(17)-H(33) bond length is 0.93 Å. In the twelfth C site, C(19) is bonded in a distorted single-bond geometry to one C(16) and one H(35) atom. The C(19)-H(35) bond length is 0.93 Å. In the thirteenth C site, C(22) is bonded in a distorted trigonal planar geometry to one C(25), one N(10), and one N(12) atom. The C(22)-C(25) bond length is 1.46 Å. The C(22)-N(10) bond length is 1.33 Å. The C(22)-N(12) bond length is 1.36 Å. In the fourteenth C site, C(23) is bonded in a distorted single-bond geometry to one C(25) and one H(37) atom. The C(23)-C(25) bond length is 1.40 Å. The C(23)-H(37) bond length is 0.93 Å. In the fifteenth C site, C(25) is bonded in a trigonal planar geometry to one C(22), one C(23), and one C(26) atom. The C(25)-C(26) bond length is 1.38 Å. In the sixteenth C site, C(26) is bonded in a distorted single-bond geometry to one C(25) and one H(39) atom. The C(26)-H(39) bond length is 0.93 Å. In the seventeenth C site, C(29) is bonded in a trigonal planar geometry to one C(30), one C(31), and one C(32) atom. The C(29)-C(30) bond length is 1.38 Å. The C(29)-C(31) bond length is 1.37 Å. The C(29)-C(32) bond length is 1.48 Å. In the eighteenth C site, C(30) is bonded in a distorted single-bond geometry to one C(29) and one H(41) atom. The C(30)-H(41) bond length is 0.93 Å. In the nineteenth C site, C(31) is bonded in a distorted single-bond geometry to one C(29) and one H(42) atom. The C(31)-H(42) bond length is 0.93 Å. In the twentieth C site, C(32) is bonded in a distorted trigonal planar geometry to one C(29), one N(16), and one N(17) atom. The C(32)-N(16) bond length is 1.37 Å. The C(32)-N(17) bond length is 1.32 Å. In the twenty-first C site, C(36) is bonded in a trigonal planar geometry to one C(37), one C(39), and one C(40) atom. The C(36)-C(37) bond length is 1.39 Å. The C(36)-C(39) bond length is 1.40 Å. The C(36)-C(40) bond length is 1.47 Å. In the twenty-second C site, C(37) is bonded in a distorted single-bond geometry to one C(36) and one H(45) atom. The C(37)-H(45) bond length is 0.93 Å. In the twenty-third C site, C(39) is bonded in a distorted single-bond geometry to one C(36) and one H(47) atom. The C(39)-H(47) bond length is 0.93 Å. In the twenty-fourth C site, C(40) is bonded in a distorted trigonal planar geometry to one C(36), one N(16), and one N(18) atom. The C(40)-N(16) bond length is 1.35 Å. The C(40)-N(18) bond length is 1.32 Å. In the twenty-fifth C site, C(43) is bonded in a distorted trigonal planar geometry to one C(44), one N(2), and one N(3) atom. The C(43)-C(44) bond length is 1.46 Å. The C(43)-N(2) bond length is 1.36 Å. The C(43)-N(3) bond length is 1.32 Å. In the twenty-sixth C site, C(44) is bonded in a trigonal planar geometry to one C(43), one C(45), and one C(47) atom. The C(44)-C(45) bond length is 1.39 Å. The C(44)-C(47) bond length is 1.39 Å. In the twenty-seventh C site, C(45) is bonded in a distorted single-bond geometry to one C(44) and one H(49) atom. The C(45)-H(49) bond length is 0.93 Å. In the twenty-eighth C site, C(47) is bonded in a distorted single-bond geometry to one C(44) and one H(50) atom. The C(47)-H(50) bond length is 0.93 Å. In the twenty-ninth C site, C(50) is bonded in a distorted single-bond geometry to one C(52) and one H(53) atom. The C(50)-C(52) bond length is 1.37 Å. The C(50)-H(53) bond length is 0.93 Å. In the thirtieth C site, C(52) is bonded in a trigonal planar geometry to one C(50), one C(53), and one C(54) atom. The C(52)-C(53) bond length is 1.46 Å. The C(52)-C(54) bond length is 1.40 Å. In the thirty-first C site, C(53) is bonded in a distorted trigonal planar geometry to one C(52), one N(1), and one N(2) atom. The C(53)-N(1) bond length is 1.32 Å. The C(53)-N(2) bond length is 1.37 Å. In the thirty-second C site, C(54) is bonded in a distorted single-bond geometry to one C(52) and one H(55) atom. The C(54)-H(55) bond length is 0.93 Å. In the thirty-third C site, C(57) is bonded in a trigonal planar geometry to one C(58), one C(59), and one C(61) atom. The C(57)-C(58) bond length is 1.39 Å. The C(57)-C(59) bond length is 1.39 Å. The C(57)-C(61) bond length is 1.46 Å. In the thirty-fourth C site, C(58) is bonded in a distorted single-bond geometry to one C(57) and one H(57) atom. The C(58)-H(57) bond length is 0.93 Å. In the thirty-fifth C site, C(59) is bonded in a distorted single-bond geometry to one C(57) and one H(58,61) atom. The C(59)-H(58,61) bond length is 0.93 Å. In the thirty-sixth C site, C(61) is bonded in a distorted trigonal planar geometry to one C(57), one N(7), and one N(9) atom. The C(61)-N(7) bond length is 1.33 Å. The C(61)-N(9) bond length is 1.36 Å. In the thirty-seventh C site, C(64) is bonded in a distorted trigonal planar geometry to one C(70), one N(8), and one N(9) atom. The C(64)-C(70) bond length is 1.47 Å. The C(64)-N(8) bond length is 1.33 Å. The C(64)-N(9) bond length is 1.36 Å. In the thirty-eighth C site, C(65) is bonded in a distorted single-bond geometry to one C(70) and one H(58,61) atom. The C(65)-C(70) bond length is 1.39 Å. The C(65)-H(58,61) bond length is 0.93 Å. In the thirty-ninth C site, C(69) is bonded in a distorted single-bond geometry to one C(70) and one H(64) atom. The C(69)-C(70) bond length is 1.40 Å. The C(69)-H(64) bond length is 0.93 Å. In the fortieth C site, C(70) is bonded in a trigonal planar geometry to one C(64), one C(65), and one C(69) atom. In the forty-first C site, C(71) is bonded in a distorted trigonal planar geometry to one C(72), one N(13), and one N(15) atom. The C(71)-C(72) bond length is 1.46 Å. The C(71)-N(13) bond length is 1.32 Å. The C(71)-N(15) bond length is 1.36 Å. In the forty-second C site, C(72) is bonded in a trigonal planar geometry to one C(71), one C(73), and one C(74) atom. The C(72)-C(73) bond length is 1.36 Å. The C(72)-C(74) bond length is 1.38 Å. In the forty-third C site, C(73) is bonded in a distorted single-bond geometry to one C(72) and one H(65) atom. The C(73)-H(65) bond length is 0.93 Å. In the forty-fourth C site, C(74) is bonded in a distorted single-bond geometry to one C(72) and one H(66) atom. The C(74)-H(66) bond length is 0.93 Å. In the forty-fifth C site, C(78) is bonded in a trigonal planar geometry to one C(79), one C(83), and one C(84) atom. The C(78)-C(79) bond length is 1.39 Å. The C(78)-C(83) bond length is 1.47 Å. The C(78)-C(84) bond length is 1.38 Å. In the forty-sixth C site, C(79) is bonded in a distorted single-bond geometry to one C(78) and one H(69) atom. The C(79)-H(69) bond length is 0.93 Å. In the forty-seventh C site, C(83) is bonded in a distorted trigonal planar geometry to one C(78), one N(14), and one N(15) atom. The C(83)-N(14) bond length is 1.32 Å. The C(83)-N(15) bond length is 1.36 Å. In the forty-eighth C site, C(84) is bonded in a distorted single-bond geometry to one C(78) and one H(72) atom. The C(84)-H(72) bond length is 0.93 Å. There are eighteen inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Cu(1), one C(53), and one N(3) atom. The N(1)-N(3) bond length is 1.38 Å. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(2), one C(43), and one C(53) atom. In the third N site, N(3) is bonded in a 3-coordinate geometry to one Cu(8), one C(43), and one N(1) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Cu(7), one C(1), and one C(8) atom. In the fifth N site, N(5) is bonded in a 3-coordinate geometry to one Cu(6), one C(8), and one N(6) atom. The N(5)-N(6) bond length is 1.38 Å. In the sixth N site, N(6) is bonded in a 3-coordinate geometry to one Cu(3), one C(1), and one N(5) atom. In the seventh N site, N(7) is bonded in a 3-coordinate geometry to one Cu(3), one C(61), and one N(8) atom. The N(7)-N(8) bond length is 1.39 Å. In the eighth N site, N(8) is bonded in a 3-coordinate geometry to one Cu(5), one C(64), and one N(7) atom. In the ninth N site, N(9) is bonded in a trigonal planar geometry to one Cu(4), one C(61), and one C(64) atom. In the tenth N site, N(10) is bonded in a 3-coordinate geometry to one Cu(5), one C(22), and one N(11) atom. The N(10)-N(11) bond length is 1.39 Å. In the eleventh N site, N(11) is bonded in a 3-coordinate geometry to one Cu(7), one C(15), and one N(10) atom. In the twelfth N site, N(12) is bonded in a trigonal planar geometry to one Cu(2), one C(15), and one C(22) atom. In the thirteenth N site, N(13) is bonded in a 3-coordinate geometry to one Cu(8), one C(71), and one N(14) atom. The N(13)-N(14) bond length is 1.38 Å. In the fourteenth N site, N(14) is bonded in a 3-coordinate geometry to one Cu(1), one C(83), and one N(13) atom. In the fifteenth N site, N(15) is bonded in a trigonal planar geometry to one Cu(6), one C(71), and one C(83) atom. In the sixteenth N site, N(16) is bonded in a trigonal planar geometry to one Cu(4), one C(32), and one C(40) atom. In the seventeenth N site, N(17) is bonded in a 3-coordinate geometry to one Cu(1), one C(32), and one N(18) atom. The N(17)-N(18) bond length is 1.38 Å. In the eighteenth N site, N(18) is bonded in a 3-coordinate geometry to one Cu(9), one C(40), and one N(17) atom. There are twenty-three inequivalent H sites. In the first H site, H(25) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(27) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(29) is bonded in a single-bond geometry to one C(10) atom. In the fourth H site, H(31) is bonded in a single-bond geometry to one C(12) atom. In the fifth H site, H(33) is bonded in a single-bond geometry to one C(17) atom. In the sixth H site, H(35) is bonded in a single-bond geometry to one C(19) atom. In the seventh H site, H(37) is bonded in a single-bond geometry to one C(23) atom. In the eighth H site, H(39) is bonded in a single-bond geometry to one C(26) atom. In the ninth H site, H(41) is bonded in a single-bond geometry to one C(30) atom. In the tenth H site, H(42) is bonded in a single-bond geometry to one C(31) atom. In the eleventh H site, H(45) is bonded in a single-bond geometry to one C(37) atom. In the twelfth H site, H(47) is bonded in a single-bond geometry to one C(39) atom. In the thirteenth H site, H(49) is bonded in a single-bond geometry to one C(45) atom. In the fourteenth H site, H(50) is bonded in a single-bond geometry to one C(47) atom. In the fifteenth H site, H(53) is bonded in a single-bond geometry to one C(50) atom. In the sixteenth H site, H(55) is bonded in a single-bond geometry to one C(54) atom. In the seventeenth H site, H(57) is bonded in a single-bond geometry to one C(58) atom. In the eighteenth H site, H(58,61) is bonded in a single-bond geometry to one C(59) atom. In the nineteenth H site, H(64) is bonded in a single-bond geometry to one C(69) atom. In the twentieth H site, H(65) is bonded in a single-bond geometry to one C(73) atom. In the twenty-first H site, H(66) is bonded in a single-bond geometry to one C(74) atom. In the twenty-second H site, H(69) is bonded in a single-bond geometry to one C(79) atom. In the twenty-third H site, H(72) is bonded in a single-bond geometry to one C(84) atom. Cl(1) is bonded in a distorted trigonal pyramidal geometry to one Cu(3), one Cu(5), one Cu(6), and one Cu(7) atom. Linkers: 19 Nc1ccc(C2=NN=C(c3ccc(N)cc3)[N]2)cc1 ,17 Nc1ccc(cc1)C1=[N]=C(N=N1)c1ccc(cc1)N ,12 Nc1ccc(C2=NC(c3ccc(N)cc3)=N[N]2)cc1. Metal clusters: 4 [N]1[N][Cu]2/N=N\[Cu][N][N][Cu](/N=N\[Cu]1)/N=N\[Cu]/N=N\2 ,16 [Cu] ,8 Cl[Cu](/N=N\[Cu])=N\[N][Cu][N][N][Cu]. The MOF has largest included sphere 5.84 A, density 1.54 g/cm3, surface area 4440.53 m2/g, accessible volume 0.20 cm3/g

NIBXUT_clean

Gd3P4H8(CO3)8 crystallizes in the orthorhombic Pbcn space group. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(12), one O(3), one O(4), one O(5), and one O(6) atom. The Gd(1)-O(1) bond length is 2.34 Å. The Gd(1)-O(10) bond length is 2.59 Å. The Gd(1)-O(12) bond length is 2.37 Å. The Gd(1)-O(3) bond length is 2.27 Å. The Gd(1)-O(4) bond length is 2.51 Å. The Gd(1)-O(5) bond length is 2.54 Å. The Gd(1)-O(6) bond length is 2.48 Å. In the second Gd site, Gd(2) is bonded in a 4-coordinate geometry to two equivalent O(11) and two equivalent O(7) atoms. Both Gd(2)-O(11) bond lengths are 2.40 Å. Both Gd(2)-O(7) bond lengths are 2.35 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a 2-coordinate geometry to one C(2), one P(1), one H(1), and one O(4) atom. The C(1)-C(2) bond length is 1.53 Å. The C(1)-P(1) bond length is 1.83 Å. The C(1)-H(1) bond length is 1.00 Å. The C(1)-O(4) bond length is 1.42 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one O(5), and one O(6) atom. The C(2)-O(5) 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 2-coordinate geometry to one P(2), one H(3), and one O(10) atom. The C(3)-P(2) bond length is 1.84 Å. The C(3)-H(3) bond length is 1.00 Å. The C(3)-O(10) bond length is 1.44 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one O(11) and one O(12) atom. The C(4)-O(11) bond length is 1.24 Å. The C(4)-O(12) bond length is 1.26 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one C(1), one O(1), one O(2), and one O(3) atom. The P(1)-O(1) bond length is 1.50 Å. The P(1)-O(2) bond length is 1.56 Å. The P(1)-O(3) bond length is 1.49 Å. In the second P site, P(2) is bonded in a tetrahedral geometry to one C(3), one O(7), one O(8), and one O(9) atom. The P(2)-O(7) bond length is 1.52 Å. The P(2)-O(8) bond length is 1.55 Å. The P(2)-O(9) bond length is 1.52 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 O(4) atom. The H(2)-O(4) bond length is 0.81 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(10) atom. The H(4)-O(10) bond length is 0.83 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Gd(1) and one P(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Gd(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Gd(1), one C(1), and one H(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Gd(1) and one C(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Gd(1) and one C(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Gd(2) and one P(2) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one P(2) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one P(2) atom. In the tenth O site, O(10) is bonded in a 1-coordinate geometry to one Gd(1), one C(3), and one H(4) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Gd(2) and one C(4) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Gd(1) and one C(4) atom. Linkers: 8 [O]C(=O)[C@H](O)P([O])([O])=O ,8 [O]C(=O)[C@@H](O)P([O])([O])=O. Metal clusters: 12 [Gd]. The MOF has largest included sphere 6.21 A, density 1.94 g/cm3, surface area 2327.94 m2/g, accessible volume 0.24 cm3/g

JUQTOG_clean

Co6C24N13H15O12 crystallizes in the cubic P2_13 space group. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one N(2), one N(4), one O(1), one O(3), and one O(4) atom to form corner-sharing CoN2O3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 71°. The Co(1)-N(2) bond length is 2.04 Å. The Co(1)-N(4) bond length is 2.02 Å. The Co(1)-O(1) bond length is 2.00 Å. The Co(1)-O(3) bond length is 2.00 Å. The Co(1)-O(4) bond length is 2.26 Å. In the second Co site, Co(2) is bonded in a tetrahedral geometry to one N(5) and three equivalent N(3) atoms. The Co(2)-N(5) bond length is 1.97 Å. All Co(2)-N(3) bond lengths are 2.00 Å. In the third Co site, Co(3) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form corner-sharing CoO6 octahedra. All Co(3)-O(2) bond lengths are 2.09 Å. All Co(3)-O(4) bond lengths are 2.04 Å. In the fourth Co site, Co(4) is bonded in a 6-coordinate geometry to three equivalent N(1) and three equivalent O(2) atoms. All Co(4)-N(1) bond lengths are 2.06 Å. All Co(4)-O(2) bond lengths are 2.26 Å. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(3), one N(2), and one H(1) atom. The C(1)-C(3) bond length is 1.36 Å. The C(1)-N(2) bond length is 1.34 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(2) atom. The C(2)-N(1) bond length is 1.29 Å. 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 single-bond geometry to one C(1), one C(4), and one N(1) atom. The C(3)-C(4) bond length is 1.45 Å. The C(3)-N(1) bond length is 1.38 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(1), and one O(2) atom. The C(4)-O(1) bond length is 1.24 Å. The C(4)-O(2) bond length is 1.31 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(7), one N(3), and one H(3) atom. The C(5)-C(7) bond length is 1.38 Å. The C(5)-N(3) 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 trigonal planar geometry to one N(3), one N(4), and one H(4) atom. The C(6)-N(3) bond length is 1.34 Å. The C(6)-N(4) 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 single-bond geometry to one C(5), one C(8), and one N(4) atom. The C(7)-C(8) bond length is 1.43 Å. The C(7)-N(4) bond length is 1.40 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.24 Å. The C(8)-O(4) bond length is 1.29 Å. There are five inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Co(4), one C(2), and one C(3) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Co(1), 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(2), one C(5), and one C(6) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Co(1), one C(6), and one C(7) atom. In the fifth N site, N(5) is bonded in a trigonal non-coplanar geometry to one Co(2) and three equivalent H(5) atoms. All N(5)-H(5) bond lengths are 0.89 Å. There are five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(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 N(5) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Co(1) and one C(4) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Co(3), one Co(4), and one C(4) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Co(1) and one C(8) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(3), and one C(8) atom. Linkers: 12 [O]C(=O)C1=CN=C[N]1 ,9 [O]C(=O)[C]1C=NC=N1. Metal clusters: 24 [Co]. The MOF has largest included sphere 7.01 A, density 1.29 g/cm3, surface area 3051.07 m2/g, accessible volume 0.41 cm3/g

KEDNOY_clean

AgAlC12(NO2)3(CH3)6 crystallizes in the cubic P2_13 space group. The structure consists of twenty-four 02329_fluka molecules inside a AgAlC12(NO2)3 framework. In the AgAlC12(NO2)3 framework, Ag(1) is bonded in a distorted trigonal planar geometry to three equivalent N(1) atoms. All Ag(1)-N(1) bond lengths are 2.28 Å. Al(1) is bonded in an octahedral geometry to three equivalent O(1) and three equivalent O(2) atoms. All Al(1)-O(1) bond lengths are 1.87 Å. All Al(1)-O(2) bond lengths are 1.86 Å. There are four inequivalent C sites. In the first C site, C(2) is bonded in a distorted single-bond geometry to one C(3) and one O(1) atom. The C(2)-C(3) bond length is 1.41 Å. The C(2)-O(1) bond length is 1.27 Å. In the second C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(6) atom. The C(3)-C(4) bond length is 1.41 Å. The C(3)-C(6) bond length is 1.43 Å. In the third C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one O(2) atom. The C(4)-O(2) bond length is 1.27 Å. In the fourth C site, C(6) is bonded in a distorted single-bond geometry to one C(3) and one N(1) atom. The C(6)-N(1) bond length is 1.15 Å. N(1) is bonded in a distorted bent 150 degrees geometry to one Ag(1) and one C(6) 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 Al(1) and one C(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Al(1) and one C(4) atom. Linkers: 12 CC(=O)[C](C#N)C(C)=O. Metal clusters: 4 [Al] ,4 [Ag]. The MOF has largest included sphere 4.99 A, density 1.21 g/cm3, surface area 4557.62 m2/g, accessible volume 0.34 cm3/g

EGOZAB_clean

Cu2C18H12(NO2)3 is Indium-like structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three Cu2C18H12(NO2)3 clusters. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square pyramidal geometry to one N(1), one N(2), one O(2), one O(3), and one O(5) atom. The Cu(1)-N(1) bond length is 2.02 Å. The Cu(1)-N(2) bond length is 2.00 Å. The Cu(1)-O(2) bond length is 1.94 Å. The Cu(1)-O(3) bond length is 1.95 Å. The Cu(1)-O(5) bond length is 2.27 Å. In the second Cu site, Cu(2) is bonded in a distorted square co-planar geometry to one N(3), one O(1), one O(4), and one O(6) atom. The Cu(2)-N(3) bond length is 2.00 Å. The Cu(2)-O(1) bond length is 1.94 Å. The Cu(2)-O(4) bond length is 1.95 Å. The Cu(2)-O(6) bond length is 1.98 Å. There are eighteen inequivalent C sites. In the first C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(5)-N(1) bond length is 1.35 Å. The C(5)-H(4) bond length is 0.94 Å. In the second 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 1.38 Å. The C(8)-H(6) bond length is 0.94 Å. In the third 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 fourth 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)-C(3) bond length is 1.51 Å. The C(6)-O(1) bond length is 1.25 Å. The C(6)-O(2) bond length is 1.25 Å. In the fifth 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 0.94 Å. In the sixth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(11), one C(9), and one H(7) atom. The C(10)-C(11) bond length is 1.38 Å. The C(10)-H(7) bond length is 0.94 Å. In the seventh C site, C(13) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(9) atom. The C(13)-N(3) bond length is 1.35 Å. The C(13)-H(9) bond length is 0.94 Å. In the eighth 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 1.25 Å. The C(12)-O(4) bond length is 1.26 Å. In the ninth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(10), 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 0.94 Å. In the tenth C site, C(15) is bonded in a trigonal planar geometry to one C(14), one C(16), and one C(18) atom. The C(15)-C(14) bond length is 1.38 Å. The C(15)-C(16) bond length is 1.37 Å. The C(15)-C(18) bond length is 1.51 Å. In the eleventh C site, C(17) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(12) atom. The C(17)-N(3) bond length is 1.34 Å. The C(17)-H(12) bond length is 0.94 Å. In the twelfth C site, C(14) is bonded in a distorted single-bond geometry to one C(15) and one H(10) atom. The C(14)-H(10) bond length is 0.94 Å. In the thirteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(15) and one H(11) atom. The C(16)-H(11) bond length is 0.94 Å. In the fourteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(15), one O(5), and one O(6) atom. The C(18)-O(5) bond length is 1.25 Å. The C(18)-O(6) bond length is 1.27 Å. In the fifteenth C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.33 Å. The C(1)-H(1) bond length is 0.94 Å. In the sixteenth 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 1.40 Å. The C(2)-H(2) bond length is 0.94 Å. In the seventeenth C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(6) atom. The C(3)-C(4) bond length is 1.37 Å. In the eighteenth C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one H(3) atom. The C(4)-H(3) bond length is 0.94 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(5) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(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 Cu(2), one C(13), and one C(17) atom. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(7) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(8) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(10) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(11) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(13) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(14) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(16) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(17) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Cu(1) and one C(6) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Cu(1) and one C(12) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(12) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Cu(1) and one C(18) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one Cu(2) and one C(18) atom. Linkers: 18 [O]C(=O)c1ccncc1. Metal clusters: 6 [C]1O[Cu]2O[C]O[Cu](O1)O[C]O2. The MOF has largest included sphere 7.03 A, density 1.04 g/cm3, surface area 3990.24 m2/g, accessible volume 0.68 cm3/g

QARCET_clean

ZnC13N12H5(CH)3 crystallizes in the triclinic P-1 space group. The structure consists of eighteen 02329_fluka molecules inside a ZnC13N12H5 framework. In the ZnC13N12H5 framework, there are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted pentagonal planar geometry to one N(1), one N(11), one N(30), one N(5), and one N(9) atom. The Zn(1)-N(1) bond length is 2.11 Å. The Zn(1)-N(11) bond length is 2.19 Å. The Zn(1)-N(30) bond length is 2.02 Å. The Zn(1)-N(5) bond length is 2.03 Å. The Zn(1)-N(9) bond length is 2.11 Å. In the second Zn site, Zn(2) is bonded in a distorted trigonal bipyramidal geometry to one N(13), one N(20), one N(21), one N(23), and one N(7) atom. The Zn(2)-N(13) bond length is 2.12 Å. The Zn(2)-N(20) bond length is 2.05 Å. The Zn(2)-N(21) bond length is 2.13 Å. The Zn(2)-N(23) bond length is 2.17 Å. The Zn(2)-N(7) bond length is 2.01 Å. In the third Zn site, Zn(3) is bonded in a distorted trigonal bipyramidal geometry to one N(17), one N(25), one N(32), one N(33), and one N(35) atom. The Zn(3)-N(17) bond length is 2.04 Å. The Zn(3)-N(25) bond length is 2.10 Å. The Zn(3)-N(32) bond length is 2.02 Å. The Zn(3)-N(33) bond length is 2.11 Å. The Zn(3)-N(35) bond length is 2.22 Å. There are thirty-nine inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(3), one N(1), and one N(4) atom. The C(1)-C(3) bond length is 1.46 Å. The C(1)-N(1) bond length is 1.32 Å. The C(1)-N(4) bond length is 1.32 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(4), one N(5), and one N(8) atom. The C(2)-C(4) bond length is 1.48 Å. The C(2)-N(5) bond length is 1.33 Å. The C(2)-N(8) bond length is 1.32 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(1), one C(4), and one N(9) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-N(9) bond length is 1.34 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(2), one C(3), and one N(10) atom. The C(4)-N(10) bond length is 1.33 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(12), one C(6), and one N(10) atom. The C(5)-C(12) bond length is 1.49 Å. The C(5)-C(6) bond length is 1.40 Å. The C(5)-N(10) bond length is 1.34 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(9) atom. The C(6)-C(7) bond length is 1.49 Å. The C(6)-N(9) bond length is 1.33 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(11) atom. The C(7)-C(8) bond length is 1.37 Å. The C(7)-N(11) bond length is 1.33 Å. In the eighth C site, C(8) is bonded in a single-bond geometry to one C(7) and one H(1) atom. The C(8)-H(1) bond length is 0.93 Å. In the ninth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one N(11) and one H(4) atom. The C(11)-N(11) bond length is 1.34 Å. The C(11)-H(4) bond length is 0.93 Å. In the tenth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(13), one C(5), and one N(12) atom. The C(12)-C(13) bond length is 1.33 Å. The C(12)-N(12) bond length is 1.40 Å. In the eleventh C site, C(13) is bonded in a distorted single-bond geometry to one C(12) and one H(5) atom. The C(13)-H(5) bond length is 0.93 Å. In the twelfth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one N(12) and one H(8) atom. The C(16)-N(12) bond length is 1.39 Å. The C(16)-H(8) bond length is 0.93 Å. In the thirteenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(19), one N(13), and one N(16) atom. The C(17)-C(19) bond length is 1.47 Å. The C(17)-N(13) bond length is 1.33 Å. The C(17)-N(16) bond length is 1.32 Å. In the fourteenth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(20), one N(17), and one N(20) atom. The C(18)-C(20) bond length is 1.48 Å. The C(18)-N(17) bond length is 1.33 Å. The C(18)-N(20) bond length is 1.33 Å. In the fifteenth C site, C(19) is bonded in a distorted trigonal planar geometry to one C(17), one C(20), and one N(21) atom. The C(19)-C(20) bond length is 1.41 Å. The C(19)-N(21) bond length is 1.33 Å. In the sixteenth C site, C(20) is bonded in a distorted trigonal planar geometry to one C(18), one C(19), and one N(22) atom. The C(20)-N(22) bond length is 1.34 Å. In the seventeenth C site, C(21) is bonded in a distorted trigonal planar geometry to one C(22), one C(28), and one N(22) atom. The C(21)-C(22) bond length is 1.41 Å. The C(21)-C(28) bond length is 1.49 Å. The C(21)-N(22) bond length is 1.33 Å. In the eighteenth C site, C(22) is bonded in a distorted trigonal planar geometry to one C(21), one C(23), and one N(21) atom. The C(22)-C(23) bond length is 1.51 Å. The C(22)-N(21) bond length is 1.35 Å. In the nineteenth C site, C(23) is bonded in a distorted trigonal planar geometry to one C(22), one C(24), and one N(23) atom. The C(23)-C(24) bond length is 1.38 Å. The C(23)-N(23) bond length is 1.34 Å. In the twentieth C site, C(24) is bonded in a distorted single-bond geometry to one C(23) and one H(9) atom. The C(24)-H(9) bond length is 0.93 Å. In the twenty-first C site, C(27) is bonded in a distorted bent 120 degrees geometry to one N(23) and one H(12) atom. The C(27)-N(23) bond length is 1.35 Å. The C(27)-H(12) bond length is 0.93 Å. In the twenty-second C site, C(28) is bonded in a distorted trigonal planar geometry to one C(21), one C(29), and one N(24) atom. The C(28)-C(29) bond length is 1.36 Å. The C(28)-N(24) bond length is 1.33 Å. In the twenty-third C site, C(29) is bonded in a distorted single-bond geometry to one C(28), one C(30), and one H(13) atom. The C(29)-C(30) bond length is 1.38 Å. The C(29)-H(13) bond length is 0.93 Å. In the twenty-fourth 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 1.36 Å. The C(30)-H(14) bond length is 0.93 Å. In the twenty-fifth C site, C(31) is bonded in a distorted single-bond geometry to one C(30) and one H(15) atom. The C(31)-H(15) bond length is 0.93 Å. In the twenty-sixth C site, C(32) is bonded in a distorted bent 120 degrees geometry to one N(24) and one H(16) atom. The C(32)-N(24) bond length is 1.34 Å. The C(32)-H(16) bond length is 0.93 Å. In the twenty-seventh C site, C(33) is bonded in a distorted trigonal planar geometry to one C(35), one N(25), and one N(28) atom. The C(33)-C(35) bond length is 1.46 Å. The C(33)-N(25) bond length is 1.33 Å. The C(33)-N(28) bond length is 1.32 Å. In the twenty-eighth C site, C(34) is bonded in a distorted trigonal planar geometry to one C(36), one N(29), and one N(32) atom. The C(34)-C(36) bond length is 1.50 Å. The C(34)-N(29) bond length is 1.32 Å. The C(34)-N(32) bond length is 1.33 Å. In the twenty-ninth C site, C(35) is bonded in a distorted single-bond geometry to one C(33), one C(36), and one N(33) atom. The C(35)-C(36) bond length is 1.39 Å. The C(35)-N(33) bond length is 1.34 Å. In the thirtieth C site, C(36) is bonded in a distorted trigonal planar geometry to one C(34), one C(35), and one N(34) atom. The C(36)-N(34) bond length is 1.34 Å. In the thirty-first C site, C(37) is bonded in a distorted trigonal planar geometry to one C(38), one C(44), and one N(34) atom. The C(37)-C(38) bond length is 1.41 Å. The C(37)-C(44) bond length is 1.49 Å. The C(37)-N(34) bond length is 1.34 Å. In the thirty-second C site, C(38) is bonded in a distorted single-bond geometry to one C(37), one C(39), and one N(33) atom. The C(38)-C(39) bond length is 1.50 Å. The C(38)-N(33) bond length is 1.33 Å. In the thirty-third C site, C(39) is bonded in a distorted single-bond geometry to one C(38), one C(40), and one N(35) atom. The C(39)-C(40) bond length is 1.37 Å. The C(39)-N(35) bond length is 1.36 Å. In the thirty-fourth C site, C(40) is bonded in a distorted single-bond geometry to one C(39) and one H(17) atom. The C(40)-H(17) bond length is 0.93 Å. In the thirty-fifth C site, C(43) is bonded in a distorted bent 120 degrees geometry to one N(35) and one H(20) atom. The C(43)-N(35) bond length is 1.33 Å. The C(43)-H(20) bond length is 0.93 Å. In the thirty-sixth C site, C(44) is bonded in a distorted trigonal planar geometry to one C(37), one C(45), and one N(36) atom. The C(44)-C(45) bond length is 1.36 Å. The C(44)-N(36) bond length is 1.33 Å. In the thirty-seventh C site, C(45) is bonded in a distorted single-bond geometry to one C(44) and one H(21) atom. The C(45)-H(21) bond length is 0.93 Å. In the thirty-eighth C site, C(47) is bonded in a distorted single-bond geometry to one C(48) and one H(23) atom. The C(47)-C(48) bond length is 1.35 Å. The C(47)-H(23) bond length is 0.93 Å. In the thirty-ninth C site, C(48) is bonded in a distorted trigonal planar geometry to one C(47), one N(36), and one H(24) atom. The C(48)-N(36) bond length is 1.36 Å. The C(48)-H(24) bond length is 0.93 Å. There are thirty-six inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Zn(1), one C(1), and one N(2) atom. The N(1)-N(2) bond length is 1.34 Å. In the second N site, N(2) is bonded in a water-like geometry to one N(1) and one N(3) atom. The N(2)-N(3) bond length is 1.32 Å. In the third N site, N(3) is bonded in a distorted water-like geometry to one N(2) and one N(4) atom. The N(3)-N(4) bond length is 1.36 Å. In the fourth N site, N(4) is bonded in a distorted single-bond geometry to one C(1) and one N(3) atom. In the fifth N site, N(5) is bonded in a 3-coordinate geometry to one Zn(1), 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 water-like geometry to 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 distorted trigonal planar geometry to one Zn(2), one N(6), and one N(8) atom. The N(7)-N(8) bond length is 1.34 Å. In the eighth N site, N(8) is bonded in a distorted water-like geometry to one C(2) and one N(7) atom. In the ninth N site, N(9) is bonded in a trigonal planar geometry to one Zn(1), one C(3), and one C(6) atom. In the tenth N site, N(10) is bonded in a bent 120 degrees geometry to one C(4) and one C(5) atom. In the eleventh N site, N(11) is bonded in a trigonal planar geometry to one Zn(1), one C(11), and one C(7) atom. In the twelfth N site, N(12) is bonded in a bent 120 degrees geometry to one C(12) and one C(16) atom. In the thirteenth N site, N(13) is bonded in a 3-coordinate geometry to one Zn(2), one C(17), and one N(14) atom. The N(13)-N(14) bond length is 1.35 Å. In the fourteenth N site, N(14) is bonded in a water-like geometry to one N(13) and one N(15) atom. The N(14)-N(15) bond length is 1.33 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 1.36 Å. In the sixteenth N site, N(16) is bonded in a distorted water-like geometry to one C(17) and one N(15) atom. In the seventeenth N site, N(17) is bonded in a distorted bent 120 degrees geometry to one Zn(3), one C(18), and one N(18) atom. The N(17)-N(18) bond length is 1.35 Å. In the eighteenth N site, N(18) is bonded in a water-like geometry to one N(17) and one N(19) atom. The N(18)-N(19) bond length is 1.31 Å. In the nineteenth N site, N(19) is bonded in a water-like geometry to one N(18) and one N(20) atom. The N(19)-N(20) bond length is 1.36 Å. In the twentieth N site, N(20) is bonded in a 3-coordinate geometry to one Zn(2), one C(18), and one N(19) atom. In the twenty-first N site, N(21) is bonded in a trigonal planar geometry to one Zn(2), one C(19), and one C(22) atom. In the twenty-second N site, N(22) is bonded in a bent 120 degrees geometry to one C(20) and one C(21) atom. In the twenty-third N site, N(23) is bonded in a trigonal planar geometry to one Zn(2), one C(23), and one C(27) atom. In the twenty-fourth N site, N(24) is bonded in a bent 120 degrees geometry to one C(28) and one C(32) atom. In the twenty-fifth N site, N(25) is bonded in a distorted bent 120 degrees geometry to one Zn(3), one C(33), and one N(26) atom. The N(25)-N(26) bond length is 1.34 Å. In the twenty-sixth N site, N(26) is bonded in a water-like geometry to one N(25) and one N(27) atom. The N(26)-N(27) bond length is 1.32 Å. In the twenty-seventh N site, N(27) is bonded in a water-like geometry to one N(26) and one N(28) atom. The N(27)-N(28) bond length is 1.38 Å. In the twenty-eighth N site, N(28) is bonded in a distorted single-bond geometry to one C(33) and one N(27) atom. In the twenty-ninth N site, N(29) is bonded in a distorted single-bond geometry to one C(34) and one N(30) atom. The N(29)-N(30) bond length is 1.35 Å. In the thirtieth N site, N(30) is bonded in a distorted trigonal planar geometry to one Zn(1), one N(29), and one N(31) atom. The N(30)-N(31) bond length is 1.30 Å. In the thirty-first N site, N(31) is bonded in a water-like geometry to one N(30) and one N(32) atom. The N(31)-N(32) bond length is 1.34 Å. In the thirty-second N site, N(32) is bonded in a 3-coordinate geometry to one Zn(3), one C(34), and one N(31) atom. In the thirty-third N site, N(33) is bonded in a trigonal planar geometry to one Zn(3), one C(35), and one C(38) atom. In the thirty-fourth N site, N(34) is bonded in a bent 120 degrees geometry to one C(36) and one C(37) atom. In the thirty-fifth N site, N(35) is bonded in a trigonal planar geometry to one Zn(3), one C(39), and one C(43) atom. In the thirty-sixth N site, N(36) is bonded in a bent 120 degrees geometry to one C(44) and one C(48) atom. There are fifteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(8) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(11) atom. In the third H site, H(5) is bonded in a single-bond geometry to one C(13) atom. In the fourth H site, H(8) is bonded in a single-bond geometry to one C(16) atom. In the fifth H site, H(9) is bonded in a single-bond geometry to one C(24) atom. In the sixth H site, H(12) is bonded in a single-bond geometry to one C(27) atom. In the seventh H site, H(13) is bonded in a single-bond geometry to one C(29) atom. In the eighth H site, H(14) is bonded in a single-bond geometry to one C(30) atom. In the ninth H site, H(15) is bonded in a single-bond geometry to one C(31) atom. In the tenth H site, H(16) is bonded in a single-bond geometry to one C(32) atom. In the eleventh H site, H(17) is bonded in a single-bond geometry to one C(40) atom. In the twelfth H site, H(20) is bonded in a single-bond geometry to one C(43) atom. In the thirteenth H site, H(21) is bonded in a single-bond geometry to one C(45) atom. In the fourteenth H site, H(23) is bonded in a single-bond geometry to one C(47) atom. In the fifteenth H site, H(24) is bonded in a single-bond geometry to one C(48) atom. Linkers: 6 c1ccc(-c2nc(C3=NN=N[N]3)c(C3=NN=N[N]3)nc2-c2ccccn2)nc1. Metal clusters: 6 [Zn]. The MOF has largest included sphere 5.63 A, density 1.43 g/cm3, surface area 4101.51 m2/g, accessible volume 0.29 cm3/g

IWAXUZ_clean

NaMg2(CO3)4 crystallizes in the cubic Fd-3c space group. Na(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(3) atoms. All Na(1)-O(3) bond lengths are 2.22 Å. Mg(1) is bonded in a distorted octahedral geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Both Mg(1)-O(1) bond lengths are 2.15 Å. Both Mg(1)-O(2) bond lengths are 2.05 Å. Both Mg(1)-O(3) bond lengths are 2.15 Å. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The C(1)-O(1) bond length is 1.29 Å. The C(1)-O(2) bond length is 1.28 Å. The C(1)-O(3) bond length is 1.26 Å. There are three inequivalent O sites. In the first O site, O(2) is bonded in a bent 120 degrees geometry to one Mg(1) and one C(1) atom. In the second O site, O(1) is bonded in an L-shaped geometry to one Mg(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Na(1), one Mg(1), and one C(1) atom. Linkers: 192 [O]C([O])=O. Metal clusters: 48 [Na] ,96 [Mg]. The MOF has largest included sphere 9.17 A, density 1.03 g/cm3, surface area 3693.65 m2/g, accessible volume 0.60 cm3/g

DUWRUK_clean

Mg4P3H5(C2O7)4 crystallizes in the triclinic P1 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(13), one O(15), one O(17), one O(19), one O(2), and one O(24) atom to form MgO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra and an edgeedge with one Mg(2)O6 octahedra. The Mg(1)-O(13) bond length is 2.09 Å. The Mg(1)-O(15) bond length is 2.13 Å. The Mg(1)-O(17) bond length is 2.09 Å. The Mg(1)-O(19) bond length is 2.11 Å. The Mg(1)-O(2) bond length is 1.95 Å. The Mg(1)-O(24) bond length is 2.09 Å. In the second Mg site, Mg(2) is bonded to one O(1), one O(17), one O(22), one O(24), one O(26), and one O(28) atom to form MgO6 octahedra that share a cornercorner with one P(1)O4 tetrahedra and an edgeedge with one Mg(1)O6 octahedra. The Mg(2)-O(1) bond length is 1.98 Å. The Mg(2)-O(17) bond length is 2.06 Å. The Mg(2)-O(22) bond length is 2.09 Å. The Mg(2)-O(24) bond length is 2.16 Å. The Mg(2)-O(26) bond length is 2.15 Å. The Mg(2)-O(28) bond length is 2.08 Å. In the third Mg site, Mg(3) is bonded to one O(14), one O(16), one O(18), one O(20), one O(5), and one O(9) atom to form MgO6 octahedra that share a cornercorner with one P(2)O4 tetrahedra and a cornercorner with one P(3)O4 tetrahedra. The Mg(3)-O(14) bond length is 2.18 Å. The Mg(3)-O(16) bond length is 2.13 Å. The Mg(3)-O(18) bond length is 2.12 Å. The Mg(3)-O(20) bond length is 2.09 Å. The Mg(3)-O(5) bond length is 2.01 Å. The Mg(3)-O(9) bond length is 2.00 Å. In the fourth Mg site, Mg(4) is bonded to one O(10), one O(21), one O(23), one O(25), one O(27), and one O(6) atom to form MgO6 octahedra that share a cornercorner with one P(2)O4 tetrahedra and a cornercorner with one P(3)O4 tetrahedra. The Mg(4)-O(10) bond length is 2.03 Å. The Mg(4)-O(21) bond length is 2.09 Å. The Mg(4)-O(23) bond length is 2.24 Å. The Mg(4)-O(25) bond length is 2.10 Å. The Mg(4)-O(27) bond length is 2.11 Å. The Mg(4)-O(6) bond length is 1.97 Å. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(13) and one O(14) atom. The C(1)-O(13) bond length is 1.25 Å. The C(1)-O(14) 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(15) and one O(16) atom. The C(2)-O(15) bond length is 1.25 Å. The C(2)-O(16) 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(17) and one O(18) atom. The C(3)-O(17) bond length is 1.27 Å. The C(3)-O(18) 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(19) and one O(20) atom. The C(4)-O(19) bond length is 1.24 Å. The C(4)-O(20) bond length is 1.25 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one O(21) and one O(22) atom. The C(5)-O(21) bond length is 1.24 Å. The C(5)-O(22) bond length is 1.24 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one O(23) and one O(24) atom. The C(6)-O(23) bond length is 1.23 Å. The C(6)-O(24) bond length is 1.26 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one O(25) and one O(26) atom. The C(7)-O(25) bond length is 1.25 Å. The C(7)-O(26) bond length is 1.25 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one O(27) and one O(28) atom. The C(8)-O(27) bond length is 1.23 Å. The C(8)-O(28) bond length is 1.26 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 Mg(1)O6 octahedra and a cornercorner with one Mg(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-43°. The P(1)-O(1) bond length is 1.50 Å. The P(1)-O(2) bond length is 1.49 Å. The P(1)-O(3) bond length is 1.59 Å. The P(1)-O(4) bond length is 1.54 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 Mg(3)O6 octahedra and a cornercorner with one Mg(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-44°. The P(2)-O(5) bond length is 1.50 Å. The P(2)-O(6) bond length is 1.49 Å. The P(2)-O(7) bond length is 1.52 Å. The P(2)-O(8) bond length is 1.63 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 Mg(3)O6 octahedra and a cornercorner with one Mg(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-49°. The P(3)-O(10) bond length is 1.50 Å. The P(3)-O(11) bond length is 1.58 Å. The P(3)-O(12) bond length is 1.56 Å. The P(3)-O(9) bond length is 1.49 Å. There are five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(3) atom. The H(1)-O(3) bond length is 0.82 Å. In the second H site, H(2) is bonded in a distorted single-bond geometry to one O(4) and one O(7) atom. The H(2)-O(4) bond length is 0.82 Å. The H(2)-O(7) bond length is 1.67 Å. In the third H site, H(3) is bonded in a single-bond geometry to one O(8) atom. The H(3)-O(8) bond length is 0.82 Å. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(11) atom. The H(4)-O(11) bond length is 0.82 Å. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(12) atom. The H(5)-O(12) bond length is 0.82 Å. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mg(2) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mg(1) and one P(1) atom. In the third O site, O(3) is bonded in a water-like geometry to one P(1) and one H(1) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one P(1) and one H(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Mg(3) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Mg(4) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one P(2) and one H(2) atom. In the eighth O site, O(8) is bonded in a distorted water-like geometry to one P(2) and one H(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Mg(3) and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Mg(4) and one P(3) atom. In the eleventh O site, O(11) is bonded in a water-like geometry to one P(3) and one H(4) atom. In the twelfth O site, O(12) is bonded in a water-like geometry to one P(3) and one H(5) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one Mg(1) and one C(1) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one Mg(3) and one C(1) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one Mg(1) and one C(2) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one Mg(3) and one C(2) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mg(2), and one C(3) atom. In the eighteenth O site, O(18) is bonded in a bent 120 degrees geometry to one Mg(3) and one C(3) atom. In the nineteenth O site, O(19) is bonded in a bent 120 degrees geometry to one Mg(1) and one C(4) atom. In the twentieth O site, O(20) is bonded in a bent 120 degrees geometry to one Mg(3) and one C(4) atom. In the twenty-first O site, O(21) is bonded in a bent 120 degrees geometry to one Mg(4) and one C(5) atom. In the twenty-second O site, O(22) is bonded in a bent 120 degrees geometry to one Mg(2) and one C(5) atom. In the twenty-third O site, O(23) is bonded in a bent 120 degrees geometry to one Mg(4) and one C(6) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal planar geometry to one Mg(1), one Mg(2), and one C(6) atom. In the twenty-fifth O site, O(25) is bonded in a bent 120 degrees geometry to one Mg(4) and one C(7) atom. In the twenty-sixth O site, O(26) is bonded in a bent 120 degrees geometry to one Mg(2) and one C(7) atom. In the twenty-seventh O site, O(27) is bonded in a bent 120 degrees geometry to one Mg(4) and one C(8) atom. In the twenty-eighth O site, O(28) is bonded in a bent 120 degrees geometry to one Mg(2) and one C(8) atom. Linkers: 4 [O]C(=O)C([O])=O. Metal clusters: 4 [Mg]. The MOF has largest included sphere 4.54 A, density 1.46 g/cm3, surface area 3851.29 m2/g, accessible volume 0.27 cm3/g

SABYUS_clean

Eu2CuC32H12(NO6)4 crystallizes in the triclinic P-1 space group. Eu(1) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(2), one O(3), one O(8), and one O(9) atom. The Eu(1)-O(1) bond length is 2.35 Å. The Eu(1)-O(10) bond length is 2.46 Å. The Eu(1)-O(2) bond length is 2.34 Å. The Eu(1)-O(3) bond length is 2.44 Å. The Eu(1)-O(8) bond length is 2.32 Å. The Eu(1)-O(9) bond length is 2.53 Å. Cu(1) is bonded in a square co-planar geometry to two equivalent O(4) and two equivalent O(7) atoms. Both Cu(1)-O(4) bond lengths are 1.91 Å. Both Cu(1)-O(7) bond lengths are 1.95 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 1.40 Å. The C(1)-C(6) bond length is 1.39 Å. The C(1)-C(7) bond length is 1.50 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(1) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(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 distorted single-bond geometry to one C(3), one C(5), and one H(2) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one C(6), and one N(1) atom. The C(5)-C(6) bond length is 1.37 Å. The C(5)-N(1) bond length is 1.48 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(1), one C(5), and one H(3) atom. The C(6)-H(3) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(7)-O(1) bond length is 1.25 Å. The C(7)-O(2) bond length is 1.25 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(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 trigonal planar geometry to one C(10), one C(14), and one C(15) atom. The C(9)-C(10) bond length is 1.38 Å. The C(9)-C(14) bond length is 1.39 Å. The C(9)-C(15) bond length is 1.50 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(11), one C(9), and one H(4) atom. The C(10)-C(11) bond length is 1.40 Å. The C(10)-H(4) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(16) atom. The C(11)-C(12) bond length is 1.38 Å. The C(11)-C(16) bond length is 1.50 Å. In the twelfth C site, C(12) is bonded in a single-bond geometry to one C(11), one C(13), and one H(5) atom. The C(12)-C(13) bond length is 1.39 Å. The C(12)-H(5) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one N(2) atom. The C(13)-C(14) bond length is 1.37 Å. The C(13)-N(2) bond length is 1.48 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13), one C(9), and one H(6) atom. The C(14)-H(6) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(7), and one O(8) atom. The C(15)-O(7) bond length is 1.25 Å. The C(15)-O(8) bond length is 1.24 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(10), and one O(9) atom. The C(16)-O(10) bond length is 1.27 Å. The C(16)-O(9) bond length is 1.25 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one C(5), one O(5), and one O(6) atom. The N(1)-O(5) bond length is 1.21 Å. The N(1)-O(6) bond length is 1.20 Å. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(13), one O(11), and one O(12) atom. The N(2)-O(11) bond length is 1.21 Å. The N(2)-O(12) 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(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 twelve inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Eu(1) and one C(7) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Eu(1) and one C(7) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Eu(1) and one C(8) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(8) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one N(1) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one N(1) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(15) atom. In the eighth O site, O(8) is bonded in a distorted linear geometry to one Eu(1) and one C(15) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Eu(1) and one C(16) atom. In the tenth O site, O(10) is bonded in a distorted L-shaped geometry to one Eu(1) and one C(16) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one N(2) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one N(2) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)cc([N+](=O)[O-])c1. Metal clusters: 2 [Eu] ,1 [Cu]. The MOF has largest included sphere 4.45 A, density 1.74 g/cm3, surface area 3176.33 m2/g, accessible volume 0.21 cm3/g

HEXVEM_clean

CuC14H8(NO)4(CH)2 crystallizes in the cubic Fm-3 space group. The structure consists of ninety-six 02329_fluka molecules inside a CuC14H8(NO)4 framework. In the CuC14H8(NO)4 framework, Cu(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Cu(1)-O(1) bond lengths are 1.99 Å. Both Cu(1)-O(2) bond lengths are 1.81 Å. There are seven inequivalent C sites. In the first C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(1), and one O(2) atom. The C(8)-C(5) bond length is 1.47 Å. The C(8)-O(1) bond length is 1.19 Å. The C(8)-O(2) bond length is 1.46 Å. In the second C site, C(1) is bonded in a distorted trigonal planar geometry to one N(2) and two equivalent N(1) atoms. The C(1)-N(2) bond length is 1.36 Å. There is one shorter (1.33 Å) and one longer (1.44 Å) C(1)-N(1) bond length. In the third C site, C(2) is bonded in a distorted single-bond geometry to one C(3) and one N(2) atom. The C(2)-C(3) bond length is 1.35 Å. The C(2)-N(2) bond length is 1.42 Å. In the fourth 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 1.35 Å. The C(3)-H(2) bond length is 0.94 Å. In the fifth C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one H(3) atom. The C(4)-C(5) bond length is 1.40 Å. The C(4)-H(3) bond length is 0.94 Å. In the sixth 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 1.31 Å. In the seventh C site, C(6) is bonded in a distorted single-bond geometry to one C(5) and one H(4) atom. The C(6)-H(4) bond length is 0.94 Å. There are two inequivalent N sites. In the first N site, N(2) is bonded in a 3-coordinate geometry to one C(1), one C(2), and one H(1) atom. The N(2)-H(1) bond length is 0.87 Å. In the second N site, N(1) is bonded in a water-like geometry to two equivalent C(1) atoms. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(6) 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(8) atom. In the second O site, O(1) is bonded in a distorted single-bond geometry to one Cu(1) and one C(8) atom. Linkers: 8 [O]C(=O)c1ccc(cc1)NC1=NC(=[N]=C([N]1)Nc1ccc(cc1)C(=O)[O])Nc1ccc(cc1)C(=O)[O]. Metal clusters: 6 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: tbo. The MOF has largest included sphere 28.43 A, density 0.25 g/cm3, surface area 4283.88 m2/g, accessible volume 3.65 cm3/g

COCNAL_clean

Cd2SiH16(C7N4)4 crystallizes in the cubic Ia-3d space group. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a distorted T-shaped geometry to three equivalent N(4) atoms. All Cd(1)-N(4) bond lengths are 2.30 Å. In the second Cd site, Cd(2) is bonded in an octahedral geometry to six equivalent N(2) atoms. All Cd(2)-N(2) bond lengths are 2.37 Å. Si(1) is bonded in a tetrahedral geometry to four equivalent C(5) atoms. All Si(1)-C(5) bond lengths are 1.87 Å. There are seven inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(3), one C(4), and one H(1) atom. The C(1)-C(3) bond length is 1.38 Å. The C(1)-C(4) bond length is 1.37 Å. The C(1)-H(1) bond length is 0.95 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(5), one C(7), and one H(4) atom. The C(2)-C(5) bond length is 1.38 Å. The C(2)-C(7) bond length is 1.37 Å. The C(2)-H(4) bond length is 0.95 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(1), one C(5), and one H(3) atom. The C(3)-C(5) bond length is 1.39 Å. The C(3)-H(3) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(1), one C(6), and one C(7) atom. The C(4)-C(6) bond length is 1.46 Å. The C(4)-C(7) bond length is 1.40 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one Si(1), one C(2), and one C(3) atom. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(4), one N(1), and one N(3) atom. The C(6)-N(1) bond length is 1.35 Å. The C(6)-N(3) bond length is 1.34 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(2), one C(4), and one H(2) atom. The C(7)-H(2) bond length is 0.95 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a water-like geometry to one C(6) and one N(2) atom. The N(1)-N(2) bond length is 1.33 Å. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Cd(2), one N(1), and one N(4) atom. The N(2)-N(4) bond length is 1.33 Å. In the third N site, N(3) is bonded in a distorted single-bond geometry to one C(6) and one N(4) atom. The N(3)-N(4) bond length is 1.34 Å. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Cd(1), one N(2), and one N(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(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(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(2) atom. Linkers: 5 c1cc([Si](c2ccc(C3=NN=N[N]3)cc2)(c2ccc(C3=NN=N[N]3)cc2)c2ccc(C3=NN=N[N]3)cc2)ccc1C1=NN=N[N]1 ,5 c1cc([Si](c2ccc(C3=NN=N[N]3)cc2)(c2ccc(C3=NN=N[N]3)cc2)c2ccc(C3=N[N]N=N3)cc2)ccc1C1=NN=N[N]1 ,2 c1cc([Si](c2ccc(C3=NN=N[N]3)cc2)(c2ccc(C3=N[N]N=N3)cc2)c2ccc(C3=N[N]N=N3)cc2)ccc1C1=NN=N[N]1. Metal clusters: 8 N1=N[Cd]234(N=N[Cd]1N=N2)N=N[Cd](N=N3)N=N4. The MOF has largest included sphere 10.84 A, density 0.65 g/cm3, surface area 3901.10 m2/g, accessible volume 1.22 cm3/g

EXALIZ_clean

Mo12Ni2C22PH32(N9O17)2NiH20(C7N6)2(CH2)4 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four 02329_fluka molecules, one Mo12Ni2C22PH32(N9O17)2 cluster, and one NiH20(C7N6)2 cluster. In the Mo12Ni2C22PH32(N9O17)2 cluster, there are six inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to one O(15), one O(17), one O(3), one O(4), one O(5), and one O(6) atom. The Mo(1)-O(15) bond length is 1.85 Å. The Mo(1)-O(17) bond length is 1.98 Å. The Mo(1)-O(3) bond length is 2.55 Å. The Mo(1)-O(4) bond length is 2.45 Å. The Mo(1)-O(5) bond length is 1.81 Å. The Mo(1)-O(6) bond length is 1.97 Å. In the second Mo site, Mo(2) is bonded in a 4-coordinate geometry to one O(11), one O(17), one O(7), and one O(8) atom. The Mo(2)-O(11) bond length is 1.91 Å. The Mo(2)-O(17) bond length is 1.84 Å. The Mo(2)-O(7) bond length is 1.95 Å. The Mo(2)-O(8) bond length is 1.84 Å. In the third Mo site, Mo(3) is bonded in a 4-coordinate geometry to one O(12), one O(5), one O(7), and one O(9) atom. The Mo(3)-O(12) bond length is 1.97 Å. The Mo(3)-O(5) bond length is 1.97 Å. The Mo(3)-O(7) bond length is 1.82 Å. The Mo(3)-O(9) bond length is 1.85 Å. In the fourth Mo site, Mo(4) is bonded in a 6-coordinate geometry to one O(1), one O(12), one O(13), one O(16), one O(2), and one O(8) atom. The Mo(4)-O(1) bond length is 2.45 Å. The Mo(4)-O(12) bond length is 1.84 Å. The Mo(4)-O(13) bond length is 1.97 Å. The Mo(4)-O(16) bond length is 1.87 Å. The Mo(4)-O(2) bond length is 2.46 Å. The Mo(4)-O(8) bond length is 1.95 Å. In the fifth Mo site, Mo(5) is bonded in a 5-coordinate geometry to one O(10), one O(13), one O(14), one O(6), and one O(9) atom. The Mo(5)-O(10) bond length is 1.90 Å. The Mo(5)-O(13) bond length is 1.81 Å. The Mo(5)-O(14) bond length is 1.66 Å. The Mo(5)-O(6) bond length is 1.85 Å. The Mo(5)-O(9) bond length is 1.92 Å. In the sixth Mo site, Mo(6) is bonded in a 4-coordinate geometry to one O(10), one O(11), one O(15), and one O(16) atom. The Mo(6)-O(10) bond length is 1.88 Å. The Mo(6)-O(11) bond length is 1.86 Å. The Mo(6)-O(15) bond length is 1.94 Å. The Mo(6)-O(16) bond length is 1.94 Å. Ni(1) is bonded in a rectangular see-saw-like geometry to one N(3), one N(6), one N(7), and one O(14) atom. The Ni(1)-N(3) bond length is 2.06 Å. The Ni(1)-N(6) bond length is 2.06 Å. The Ni(1)-N(7) bond length is 2.08 Å. The Ni(1)-O(14) bond length is 2.10 Å. There are eleven inequivalent C sites. In the first C site, C(4) is bonded in a distorted water-like geometry to one C(5), one H(6), and one H(7) atom. The C(4)-C(5) bond length is 1.34 Å. The C(4)-H(6) bond length is 0.97 Å. The C(4)-H(7) bond length is 0.97 Å. In the second C site, C(5) is bonded in a distorted tetrahedral geometry to one C(4), one N(1), one H(8), and one H(9) atom. The C(5)-N(1) bond length is 1.51 Å. The C(5)-H(8) bond length is 0.97 Å. The C(5)-H(9) bond length is 0.97 Å. In the third C site, C(6) is bonded in a water-like geometry to one C(9) and two equivalent H(10,11) atoms. The C(6)-C(9) bond length is 1.45 Å. Both C(6)-H(10,11) bond lengths are 0.97 Å. In the fourth C site, C(8) is bonded in a trigonal planar geometry to one N(5), one N(6), and one H(14) atom. The C(8)-N(5) bond length is 1.31 Å. The C(8)-N(6) bond length is 1.35 Å. The C(8)-H(14) bond length is 0.93 Å. In the fifth C site, C(9) is bonded in a 4-coordinate geometry to one C(6); one N(4); and two equivalent H(15,16) atoms. The C(9)-N(4) bond length is 1.50 Å. Both C(9)-H(15,16) bond lengths are 0.97 Å. In the sixth C site, C(11) is bonded in a trigonal planar geometry to one N(7), one N(9), and one H(18) atom. The C(11)-N(7) bond length is 1.29 Å. The C(11)-N(9) bond length is 1.30 Å. The C(11)-H(18) bond length is 0.93 Å. In the seventh C site, C(13) is bonded in a trigonal planar geometry to one N(4), one N(6), and one H(21) atom. The C(13)-N(4) bond length is 1.28 Å. The C(13)-N(6) bond length is 1.31 Å. The C(13)-H(21) bond length is 0.93 Å. In the eighth C site, C(14) is bonded in a trigonal planar geometry to one N(2), one N(3), and one H(22) atom. The C(14)-N(2) bond length is 1.30 Å. The C(14)-N(3) bond length is 1.36 Å. The C(14)-H(22) bond length is 0.93 Å. In the ninth C site, C(16) is bonded in a trigonal planar geometry to one N(1), one N(3), and one H(25) atom. The C(16)-N(1) bond length is 1.37 Å. The C(16)-N(3) bond length is 1.34 Å. The C(16)-H(25) bond length is 0.93 Å. In the tenth C site, C(17) is bonded in a 3-coordinate geometry to one N(9) and two equivalent H(26,27) atoms. The C(17)-N(9) bond length is 1.47 Å. Both C(17)-H(26,27) bond lengths are 0.97 Å. In the eleventh C site, C(19) is bonded in a trigonal planar geometry to one N(7), one N(8), and one H(29) atom. The C(19)-N(7) bond length is 1.33 Å. The C(19)-N(8) bond length is 1.36 Å. The C(19)-H(29) bond length is 0.93 Å. P(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Both P(1)-O(1) bond lengths are 1.51 Å. Both P(1)-O(2) bond lengths are 1.49 Å. Both P(1)-O(3) bond lengths are 1.51 Å. Both P(1)-O(4) bond lengths are 1.58 Å. There are nine inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one C(16), one C(5), and one N(2) atom. The N(1)-N(2) bond length is 1.31 Å. In the second N site, N(2) is bonded in a distorted water-like geometry to one C(14) and one N(1) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Ni(1), one C(14), and one C(16) atom. In the fourth N site, N(4) is bonded in a 3-coordinate geometry to one C(13), one C(9), and one N(5) atom. The N(4)-N(5) bond length is 1.39 Å. In the fifth N site, N(5) is bonded in a distorted water-like geometry to one C(8) and one N(4) atom. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one Ni(1), one C(13), and one C(8) atom. In the seventh N site, N(7) is bonded in a distorted trigonal planar geometry to one Ni(1), one C(11), and one C(19) atom. In the eighth N site, N(8) is bonded in a water-like geometry to one C(19) and one N(9) atom. The N(8)-N(9) bond length is 1.28 Å. In the ninth N site, N(9) is bonded in a 3-coordinate geometry to one C(11), one C(17), and one N(8) atom. There are thirteen inequivalent H sites. In the first H site, H(6) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(7) 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(5) atom. In the fourth H site, H(9) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(10,11) is bonded in a single-bond geometry to one C(6) atom. In the sixth H site, H(14) is bonded in a single-bond geometry to one C(8) atom. In the seventh H site, H(15,16) is bonded in a single-bond geometry to one C(9) atom. In the eighth H site, H(18) is bonded in a single-bond geometry to one C(11) atom. In the ninth H site, H(21) is bonded in a single-bond geometry to one C(13) atom. In the tenth H site, H(22) is bonded in a single-bond geometry to one C(14) atom. In the eleventh H site, H(25) is bonded in a single-bond geometry to one C(16) atom. In the twelfth H site, H(26,27) is bonded in a single-bond geometry to one C(17) atom. In the thirteenth H site, H(29) is bonded in a single-bond geometry to one C(19) atom. There are seventeen inequivalent O sites. In the first O site, O(11) is bonded in a bent 150 degrees geometry to one Mo(2) and one Mo(6) atom. In the second O site, O(1) is bonded in a single-bond geometry to one Mo(4) and one P(1) atom. In the third O site, O(2) is bonded in a single-bond geometry to one Mo(4) and one P(1) atom. In the fourth O site, O(3) is bonded in a single-bond geometry to one Mo(1) and one P(1) atom. In the fifth O site, O(4) is bonded in a single-bond geometry to one Mo(1) and one P(1) atom. In the sixth O site, O(5) is bonded in a bent 150 degrees geometry to one Mo(1) and one Mo(3) atom. In the seventh O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one Mo(5) atom. In the eighth O site, O(7) is bonded in a bent 150 degrees geometry to one Mo(2) and one Mo(3) atom. In the ninth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Mo(2) and one Mo(4) atom. In the tenth O site, O(9) is bonded in a bent 150 degrees geometry to one Mo(3) and one Mo(5) atom. In the eleventh O site, O(10) is bonded in a bent 150 degrees geometry to one Mo(5) and one Mo(6) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Mo(3) and one Mo(4) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Mo(4) and one Mo(5) atom. In the fourteenth O site, O(14) is bonded in a distorted linear geometry to one Mo(5) and one Ni(1) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Mo(1) and one Mo(6) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Mo(4) and one Mo(6) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one Mo(2) atom. In the NiH20(C7N6)2 cluster, Ni(2) is bonded in a square co-planar geometry to two equivalent N(12) and two equivalent N(13) atoms. Both Ni(2)-N(12) bond lengths are 2.10 Å. Both Ni(2)-N(13) bond lengths are 2.09 Å. There are seven inequivalent C sites. In the first C site, C(1) is bonded in a 4-coordinate geometry to one C(3), one N(15), one H(1), and one H(2) atom. The C(1)-C(3) bond length is 1.37 Å. The C(1)-N(15) bond length is 1.55 Å. The C(1)-H(1) bond length is 0.98 Å. The C(1)-H(2) bond length is 0.97 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one N(10), one N(12), and one H(3) atom. The C(2)-N(10) bond length is 1.32 Å. The C(2)-N(12) bond length is 1.33 Å. The C(2)-H(3) bond length is 0.93 Å. In the third C site, C(3) is bonded in a distorted water-like geometry to one C(1), one H(4), and one H(5) atom. The C(3)-H(4) bond length is 0.97 Å. The C(3)-H(5) bond length is 0.97 Å. In the fourth C site, C(10) is bonded in a trigonal planar geometry to one N(13), one N(14), and one H(17) atom. The C(10)-N(13) bond length is 1.34 Å. The C(10)-N(14) bond length is 1.31 Å. The C(10)-H(17) bond length is 0.93 Å. In the fifth C site, C(12) is bonded in a 3-coordinate geometry to one N(10) and two equivalent H(19,20) atoms. The C(12)-N(10) bond length is 1.48 Å. Both C(12)-H(19,20) bond lengths are 0.97 Å. In the sixth C site, C(18) is bonded in a trigonal planar geometry to one N(13), one N(15), and one H(28) atom. The C(18)-N(13) bond length is 1.31 Å. The C(18)-N(15) bond length is 1.32 Å. The C(18)-H(28) bond length is 0.93 Å. In the seventh C site, C(20) is bonded in a trigonal planar geometry to one N(11), one N(12), and one H(30) atom. The C(20)-N(11) bond length is 1.30 Å. The C(20)-N(12) bond length is 1.34 Å. The C(20)-H(30) bond length is 0.93 Å. There are six inequivalent N sites. In the first N site, N(13) is bonded in a distorted trigonal planar geometry to one Ni(2), one C(10), and one C(18) atom. In the second N site, N(14) is bonded in a distorted water-like geometry to one C(10) and one N(15) atom. The N(14)-N(15) bond length is 1.34 Å. In the third N site, N(15) is bonded in a distorted bent 120 degrees geometry to one C(1), one C(18), and one N(14) atom. In the fourth N site, N(10) is bonded in a 3-coordinate geometry to one C(12), one C(2), and one N(11) atom. The N(10)-N(11) bond length is 1.38 Å. In the fifth N site, N(11) is bonded in a distorted water-like geometry to one C(20) and one N(10) atom. In the sixth N site, N(12) is bonded in a distorted trigonal planar geometry to one Ni(2), one C(2), and one C(20) atom. There are nine 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(2) 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(3) atom. In the sixth H site, H(17) is bonded in a single-bond geometry to one C(10) atom. In the seventh H site, H(19,20) is bonded in a single-bond geometry to one C(12) atom. In the eighth H site, H(28) is bonded in a single-bond geometry to one C(18) atom. In the ninth H site, H(30) is bonded in a single-bond geometry to one C(20) atom. Linkers: 1 [CH]1N=C[N]N1CCCCN1[CH]N([Ni](N2[CH]N(CCCCn3cncn3)N=C2)(N2[CH]N(CCCCn3cncn3)N=C2)N2[CH]N(CCCCn3cncn3)N=C2)C=N1 ,1 [C][N]N([CH])CCCCN1[CH]N([Ni](N2[CH]N(CCCCn3cncn3)N=C2)(N2[CH]N(CCCCn3cncn3)N=C2)N2[CH]N(CCCCn3cncn3)N=C2)C=N1 ,1 c1ncn(CCCCn2cncn2)n1 ,1 [C][N]N([CH])CCCCN1[CH]N([Ni](N2[CH]N(CCCCN3[CH]N=C[N]3)N=C2)(N2[CH]N(CCCCn3cncn3)N=C2)N2[CH]N(CCCCn3cncn3)N=C2)C=N1. Metal clusters: 1 [Ni]O[Mo]123O[Mo@]45O[Mo]67O[Mo@]8(O1)O[Mo@]1(O6)O[Mo]69(O[Ni])O[Mo@@](O7)(O4)O[Mo@]4(O[Mo]7(O[Mo@](O2)(O8)O[Mo@](O7)(O6)O1)O[Mo@](O3)(O5)O4)O9. The MOF has largest included sphere 8.54 A, density 1.52 g/cm3, surface area 2944.02 m2/g, accessible volume 0.32 cm3/g

OBAFIJ_clean

TbCu4C18H12I4(NO2)3 crystallizes in the monoclinic P2_1/c space group. Tb(1) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), and two equivalent O(1) atoms. The Tb(1)-O(2) bond length is 2.37 Å. The Tb(1)-O(3) bond length is 2.27 Å. The Tb(1)-O(4) bond length is 2.37 Å. The Tb(1)-O(5) bond length is 2.52 Å. The Tb(1)-O(6) bond length is 2.35 Å. There is one shorter (2.46 Å) and one longer (2.58 Å) Tb(1)-O(1) bond length. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted single-bond geometry to one N(2), one I(2), one I(3), and one I(4) atom. The Cu(1)-N(2) bond length is 2.01 Å. The Cu(1)-I(2) bond length is 2.72 Å. The Cu(1)-I(3) bond length is 2.68 Å. The Cu(1)-I(4) bond length is 2.77 Å. In the second Cu site, Cu(2) is bonded to one I(1), one I(3), and two equivalent I(2) atoms to form distorted corner-sharing CuI4 tetrahedra. The Cu(2)-I(1) bond length is 2.64 Å. The Cu(2)-I(3) bond length is 2.60 Å. There is one shorter (2.67 Å) and one longer (2.72 Å) Cu(2)-I(2) bond length. In the third Cu site, Cu(3) is bonded in a distorted single-bond geometry to one N(3), one I(1), one I(3), and one I(4) atom. The Cu(3)-N(3) bond length is 2.04 Å. The Cu(3)-I(1) bond length is 2.75 Å. The Cu(3)-I(3) bond length is 2.66 Å. The Cu(3)-I(4) bond length is 2.63 Å. In the fourth Cu site, Cu(4) is bonded in a distorted single-bond geometry to one N(1), one I(1), one I(2), and one I(4) atom. The Cu(4)-N(1) bond length is 2.04 Å. The Cu(4)-I(1) bond length is 2.83 Å. The Cu(4)-I(2) bond length is 2.67 Å. The Cu(4)-I(4) bond length is 2.63 Å. There are eighteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(1), and one O(5) atom. The C(1)-C(3) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.28 Å. The C(1)-O(5) bond length is 1.26 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(13), one C(17), and one C(5) atom. The C(2)-C(13) bond length is 1.38 Å. The C(2)-C(17) bond length is 1.38 Å. The C(2)-C(5) bond length is 1.50 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(1), one C(4), and one C(8) atom. The C(3)-C(4) bond length is 1.41 Å. The C(3)-C(8) bond length is 1.37 Å. In the fourth C site, C(4) is bonded in a single-bond geometry to one C(10), one C(3), and one H(1) atom. The C(4)-C(10) bond length is 1.38 Å. The C(4)-H(1) bond length is 0.95 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(3), and one O(4) atom. The C(5)-O(3) bond length is 1.27 Å. The C(5)-O(4) bond length is 1.23 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(8), one N(2), and one H(2) atom. The C(6)-C(8) bond length is 1.38 Å. The C(6)-N(2) bond length is 1.35 Å. The C(6)-H(2) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(11), one C(15), and one C(16) atom. The C(7)-C(11) bond length is 1.37 Å. The C(7)-C(15) bond length is 1.38 Å. The C(7)-C(16) bond length is 1.56 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(3), one C(6), and one H(3) atom. The C(8)-H(3) bond length is 0.95 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(4) atom. The C(9)-N(3) bond length is 1.33 Å. The C(9)-H(4) bond length is 0.95 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(4), one N(2), and one H(5) atom. The C(10)-N(2) bond length is 1.35 Å. The C(10)-H(5) bond length is 0.95 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(7) and one H(6) atom. The C(11)-H(6) bond length is 0.95 Å. In the twelfth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(15), one N(3), and one H(7) atom. The C(12)-C(15) bond length is 1.40 Å. The C(12)-N(3) bond length is 1.33 Å. The C(12)-H(7) bond length is 0.95 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(2) and one H(8) atom. The C(13)-H(8) bond length is 0.95 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(9) atom. The C(14)-N(1) bond length is 1.33 Å. The C(14)-H(9) bond length is 0.95 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(12), one C(7), and one H(10) atom. The C(15)-H(10) bond length is 0.95 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(2), and one O(6) atom. The C(16)-O(2) bond length is 1.25 Å. The C(16)-O(6) bond length is 1.27 Å. In the seventeenth C site, C(17) is bonded in a distorted single-bond geometry to one C(18), one C(2), 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 eighteenth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(17), one N(1), and one H(12) atom. The C(18)-N(1) bond length is 1.34 Å. The C(18)-H(12) bond length is 0.95 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cu(4), one C(14), and one C(18) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(1), one C(10), and one C(6) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cu(3), one C(12), and one C(9) atom. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(8) atom. In the fourth H site, H(4) 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(10) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(11) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(12) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(13) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(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(17) atom. In the twelfth H site, H(12) 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 single-bond geometry to two equivalent Tb(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Tb(1) and one C(16) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Tb(1) and one C(5) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Tb(1) and one C(5) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one Tb(1) and one C(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Tb(1) and one C(16) atom. There are four inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one Cu(2), one Cu(3), and one Cu(4) atom. In the second I site, I(2) is bonded in a 4-coordinate geometry to one Cu(1), one Cu(4), and two equivalent Cu(2) atoms. In the third I site, I(3) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one Cu(3) atom. In the fourth I site, I(4) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(3), and one Cu(4) atom. Linkers: 12 [O]C(=O)c1ccncc1. Metal clusters: 4 [Tb] ,16 [Cu]. The MOF has largest included sphere 5.23 A, density 2.39 g/cm3, surface area 2241.85 m2/g, accessible volume 0.16 cm3/g

UMEXUF_clean

Zn5H6(C10O9)2 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 4-coordinate geometry to one O(2), one O(6), one O(7), and one O(9) atom. The Zn(1)-O(2) bond length is 2.09 Å. The Zn(1)-O(6) bond length is 2.06 Å. The Zn(1)-O(7) bond length is 2.11 Å. The Zn(1)-O(9) bond length is 1.98 Å. In the second Zn site, Zn(2) is bonded to one O(1), one O(3), one O(5), one O(8), and one O(9) atom to form edge-sharing ZnO5 square pyramids. The Zn(2)-O(1) bond length is 2.02 Å. The Zn(2)-O(3) bond length is 1.99 Å. The Zn(2)-O(5) bond length is 2.02 Å. The Zn(2)-O(8) bond length is 2.16 Å. The Zn(2)-O(9) bond length is 2.08 Å. In the third Zn site, Zn(3) is bonded to two equivalent O(4), two equivalent O(8), and two equivalent O(9) atoms to form edge-sharing ZnO6 octahedra. Both Zn(3)-O(4) bond lengths are 2.07 Å. Both Zn(3)-O(8) bond lengths are 2.12 Å. Both Zn(3)-O(9) bond lengths are 2.07 Å. There are ten 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 trigonal planar geometry to one C(1), one C(3), and one C(8) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-C(8) bond length is 1.49 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(2) atom. The C(3)-C(4) bond length is 1.38 Å. The C(3)-H(2) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(9) atom. The C(4)-C(5) bond length is 1.40 Å. The C(4)-C(9) bond length is 1.50 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 1.52 Å. The C(5)-C(6) bond length is 1.38 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(1), one C(5), and one H(3) atom. The C(6)-H(3) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(7)-O(1) bond length is 1.24 Å. The C(7)-O(2) bond length is 1.24 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(2), 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 1.24 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(5), and one O(6) atom. The C(9)-O(5) bond length is 1.25 Å. The C(9)-O(6) bond length is 1.24 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(7), and one O(8) atom. The C(10)-O(7) bond length is 1.25 Å. The C(10)-O(8) 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 O(9) atom. The H(1)-O(9) bond length is 0.98 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(6) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one 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. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one C(8) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(8) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Zn(2) and one C(9) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Zn(1) and one C(9) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Zn(1) and one C(10) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Zn(2), one Zn(3), and one C(10) atom. In the ninth O site, O(9) is bonded to one Zn(1), one Zn(2), one Zn(3), and one H(1) atom to form distorted corner-sharing OZn3H tetrahedra. Linkers: 4 [O]C(=O)c1cc(C([O])=O)c(C([O])=O)cc1C([O])=O. Metal clusters: 10 [Zn]. The MOF has largest included sphere 5.97 A, density 1.62 g/cm3, surface area 2617.44 m2/g, accessible volume 0.31 cm3/g

ECODOQ_clean

Ga3P4H4(O3F)4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one O(1), one O(2), one O(3), one O(6), one F(1), and one F(2) atom to form GaO4F2 octahedra that share a cornercorner with one Ga(2)O4F2 octahedra, corners with two equivalent P(1)HO3 tetrahedra, and corners with two equivalent P(2)HO3 tetrahedra. The corner-sharing octahedral tilt angles are 47°. The Ga(1)-O(1) bond length is 1.97 Å. The Ga(1)-O(2) bond length is 1.96 Å. The Ga(1)-O(3) bond length is 1.94 Å. The Ga(1)-O(6) bond length is 1.95 Å. The Ga(1)-F(1) bond length is 1.97 Å. The Ga(1)-F(2) bond length is 1.87 Å. In the second Ga site, Ga(2) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent F(1) atoms to form GaO4F2 octahedra that share corners with two equivalent Ga(1)O4F2 octahedra, corners with two equivalent P(1)HO3 tetrahedra, and corners with two equivalent P(2)HO3 tetrahedra. The corner-sharing octahedral tilt angles are 47°. Both Ga(2)-O(4) bond lengths are 1.93 Å. Both Ga(2)-O(5) bond lengths are 1.95 Å. Both Ga(2)-F(1) bond lengths are 1.95 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one H(2), one O(1), one O(5), and one O(6) atom to form distorted PHO3 tetrahedra that share a cornercorner with one Ga(2)O4F2 octahedra and corners with two equivalent Ga(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 42-45°. The P(1)-H(2) bond length is 1.34 Å. The P(1)-O(1) bond length is 1.52 Å. The P(1)-O(5) bond length is 1.51 Å. The P(1)-O(6) bond length is 1.52 Å. In the second P site, P(2) is bonded to one H(1), one O(2), one O(3), and one O(4) atom to form PHO3 tetrahedra that share a cornercorner with one Ga(2)O4F2 octahedra and corners with two equivalent Ga(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 46-48°. The P(2)-H(1) bond length is 1.33 Å. The P(2)-O(2) bond length is 1.52 Å. The P(2)-O(3) bond length is 1.52 Å. The P(2)-O(4) bond length is 1.52 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one P(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one P(1) 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 Ga(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ga(1) and one P(2) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ga(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Ga(2) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ga(2) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Ga(1) and one P(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Ga(1) and one Ga(2) atom. In the second F site, F(2) is bonded in a single-bond geometry to one Ga(1) atom. Linkers: 16 [O][PH]([O])=O. Metal clusters: 12 [Ga]. The MOF has largest included sphere 4.26 A, density 2.19 g/cm3, surface area 2535.26 m2/g, accessible volume 0.17 cm3/g

XOVPUU_clean

Cu(OOCC6H4COO)H5(C6O)2 is Indium-derived structured and crystallizes in the orthorhombic Cccm space group. The structure is zero-dimensional and consists of four Cu(OOCC6H4COO) clusters and four H5(C6O)2 clusters. In each Cu(OOCC6H4COO) cluster, Cu(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Cu(1)-O(1) bond lengths are 1.94 Å. Both Cu(1)-O(2) bond lengths are 1.95 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(5), one O(1), and one O(2) atom. The C(1)-C(5) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.22 Å. The C(1)-O(2) bond length is 1.30 Å. In the second C site, C(4) is bonded in a distorted single-bond geometry to one C(5) and one H(1) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-H(1) bond length is 0.93 Å. In the third C site, C(5) is bonded in a trigonal planar geometry to one C(1), one C(4), and one C(6) atom. The C(5)-C(6) bond length is 1.37 Å. In the fourth C site, C(6) is bonded in a distorted single-bond geometry to one C(5) and one H(2) atom. The C(6)-H(2) bond length is 0.93 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. 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(1) 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 each H5(C6O)2 cluster, there are seven inequivalent C sites. In the first C site, C(2) is bonded in a distorted single-bond geometry to one C(10), one C(3), and one O(3) atom. The C(2)-C(10) bond length is 1.36 Å. The C(2)-C(3) bond length is 1.40 Å. The C(2)-O(3) bond length is 1.39 Å. In the second C site, C(3) is bonded in a trigonal planar geometry to one C(11), one C(2), and one C(8) atom. The C(3)-C(11) bond length is 1.37 Å. The C(3)-C(8) bond length is 1.47 Å. In the third C site, C(7) is bonded in a distorted single-bond geometry to one C(8) and one H(3) atom. The C(7)-C(8) bond length is 1.38 Å. The C(7)-H(3) bond length is 0.93 Å. In the fourth C site, C(8) is bonded in a trigonal planar geometry to one C(3), one C(7), and one C(9) atom. The C(8)-C(9) bond length is 1.40 Å. In the fifth C site, C(10) is bonded in a trigonal planar geometry to one C(10) and two equivalent C(2) atoms. The C(10)-C(10) bond length is 1.51 Å. In the sixth C site, C(11) is bonded in a single-bond geometry to two equivalent C(3) and one H(5) atom. The C(11)-H(5) bond length is 0.93 Å. In the seventh C site, C(9) is bonded in a distorted single-bond geometry to one C(8) and one H(4) atom. The C(9)-H(4) bond length is 0.93 Å. There are three inequivalent H sites. In the first H site, H(5) is bonded in a single-bond geometry to one C(11) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(9) atom. O(3) is bonded in a single-bond geometry to one C(2) atom. Linkers: 4 [O]C(=O)c1ccc(-c2cc(-c3ccc(C([O])=O)cc3)c([O])c(-c3c([O])c(-c4ccc(C([O])=O)cc4)cc(-c4ccc(C([O])=O)cc4)c3[O])c2[O])cc1. Metal clusters: 4 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: pts. The MOF has largest included sphere 11.46 A, density 0.40 g/cm3, surface area 4345.02 m2/g, accessible volume 2.07 cm3/g

REZXEA_clean

Cr3C24O13 crystallizes in the hexagonal P6_3/mmc space group. Cr(1) is bonded in a distorted single-bond geometry to one O(2) and four equivalent O(1) atoms. The Cr(1)-O(2) bond length is 1.85 Å. All Cr(1)-O(1) bond lengths are 2.00 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(1) and one C(3) atom. The C(1)-C(1) bond length is 1.44 Å. The C(1)-C(3) bond length is 1.39 Å. In the second C site, C(2) is bonded in a bent 120 degrees geometry to one C(3) and two equivalent O(1) atoms. The C(2)-C(3) bond length is 1.43 Å. Both C(2)-O(1) bond lengths are 1.27 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2) and two equivalent C(1) atoms. There are two inequivalent O sites. In the first O site, O(2) is bonded in a trigonal planar geometry to three equivalent Cr(1) atoms. In the second O site, O(1) is bonded in a distorted single-bond geometry to one Cr(1) and one C(2) atom. Linkers: 6 [O]C(=O)c1[c][c]c(C([O])=O)[c][c]1. Metal clusters: 2 [C]1O[Cr]23O[C]O[Cr]45(O1)O[C]O[Cr](O[C]O2)(O[C]O3)(O[C]O4)O5. RCSR code: acs. The MOF has largest included sphere 10.58 A, density 0.64 g/cm3, surface area 3729.19 m2/g, accessible volume 1.18 cm3/g

EVAKIV_clean

CuH16(C5N2)4(CH2)4 crystallizes in the cubic I-43m space group. The structure consists of forty-eight 02329_fluka molecules inside a CuH16(C5N2)4 framework. In the CuH16(C5N2)4 framework, Cu(1) is bonded in a tetrahedral geometry to four equivalent N(1) atoms. All Cu(1)-N(1) bond lengths are 2.03 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(4), one C(5), and one N(2) atom. The C(1)-C(4) bond length is 1.51 Å. The C(1)-C(5) bond length is 1.41 Å. The C(1)-N(2) bond length is 1.31 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(3), one C(6), and one N(1) atom. The C(2)-C(3) bond length is 1.49 Å. The C(2)-C(6) bond length is 1.41 Å. The C(2)-N(1) bond length is 1.30 Å. In the third C site, C(3) is bonded in a water-like geometry to one C(2), one H(1), and one H(2) atom. The C(3)-H(1) bond length is 0.96 Å. The C(3)-H(2) bond length is 0.96 Å. In the fourth C site, C(4) is bonded in a water-like geometry to one C(1), one H(3), and one H(4) atom. The C(4)-H(3) bond length is 0.96 Å. The C(4)-H(4) bond length is 0.96 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(6) and two equivalent C(1) atoms. The C(5)-C(6) bond length is 1.38 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(5) and two equivalent C(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(2), and one N(2) atom. The N(1)-N(2) bond length is 1.40 Å. In the second N site, N(2) is bonded in a distorted bent 120 degrees geometry to one C(1) and one N(1) atom. 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(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(4) atom. Linkers: 24 C1Cc2nnc3c4c(nnc(c24)C1)CCC3. Metal clusters: 12 [Cu]. The MOF has largest included sphere 13.35 A, density 0.73 g/cm3, surface area 4727.59 m2/g, accessible volume 0.93 cm3/g

QUMFUB_clean

Mn3H8(C6O5)4 crystallizes in the triclinic P-1 space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(3), one O(4), one O(6), one O(7), and one O(8) atom to form distorted corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 69°. The Mn(1)-O(2) bond length is 2.15 Å. The Mn(1)-O(3) bond length is 2.11 Å. The Mn(1)-O(4) bond length is 2.12 Å. The Mn(1)-O(6) bond length is 2.26 Å. The Mn(1)-O(7) bond length is 2.35 Å. The Mn(1)-O(8) bond length is 2.16 Å. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(6), and two equivalent O(9) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 69°. Both Mn(2)-O(1) bond lengths are 2.16 Å. Both Mn(2)-O(6) bond lengths are 2.21 Å. Both Mn(2)-O(9) bond lengths are 2.17 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.48 Å. The C(1)-O(1) bond length is 1.24 Å. The C(1)-O(2) bond length is 1.26 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(5) atom. The C(2)-C(3) bond length is 1.35 Å. The C(2)-O(5) 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 0.95 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(5) and one H(2) atom. The C(4)-C(5) bond length is 1.34 Å. The C(4)-H(2) bond length is 0.95 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4), one C(6), and one O(5) atom. The C(5)-C(6) bond length is 1.47 Å. The C(5)-O(5) bond length is 1.37 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(3), and one O(4) atom. The C(6)-O(3) bond length is 1.25 Å. The C(6)-O(4) bond length is 1.26 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(6), and one O(7) atom. The C(7)-C(8) bond length is 1.49 Å. The C(7)-O(6) bond length is 1.27 Å. The C(7)-O(7) bond length is 1.25 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 O(10) atom. The C(8)-C(9) bond length is 1.34 Å. The C(8)-O(10) bond length is 1.38 Å. In the ninth C site, C(9) is bonded in a single-bond geometry to one C(8) and one H(3) atom. The C(9)-H(3) bond length is 0.95 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(11) and one H(4) atom. The C(10)-C(11) bond length is 1.34 Å. The C(10)-H(4) bond length is 0.95 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal planar geometry to one C(10), one C(12), and one O(10) atom. The C(11)-C(12) bond length is 1.49 Å. The C(11)-O(10) bond length is 1.38 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(8), and one O(9) atom. The C(12)-O(8) bond length is 1.26 Å. The C(12)-O(9) bond length is 1.25 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(9) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(10) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mn(2) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mn(1) and one C(6) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(6) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one C(2) 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 an L-shaped geometry to one Mn(1) and one C(7) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(12) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Mn(2) and one C(12) atom. In the tenth O site, O(10) is bonded in a water-like geometry to one C(11) and one C(8) atom. Linkers: 4 [O]C(=O)c1ccc(C([O])=O)o1. Metal clusters: 3 [Mn]. The MOF has largest included sphere 6.18 A, density 1.25 g/cm3, surface area 3586.81 m2/g, accessible volume 0.39 cm3/g

DUMXEQ_clean

DyC12H8(NO3)3 is Indium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two DyC12H8(NO3)3 clusters. Dy(1) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), one O(9), and two equivalent O(7) atoms. The Dy(1)-O(1) bond length is 2.37 Å. The Dy(1)-O(2) bond length is 2.37 Å. The Dy(1)-O(3) bond length is 2.34 Å. The Dy(1)-O(4) bond length is 2.35 Å. The Dy(1)-O(5) bond length is 2.39 Å. The Dy(1)-O(6) bond length is 2.44 Å. The Dy(1)-O(9) bond length is 2.49 Å. There is one shorter (2.31 Å) and one longer (2.74 Å) Dy(1)-O(7) bond length. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(1) atom. The C(1)-N(2) 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 bent 120 degrees geometry to one C(9), one O(5), and one O(7) atom. The C(2)-C(9) bond length is 1.50 Å. The C(2)-O(5) bond length is 1.26 Å. The C(2)-O(7) bond length is 1.26 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(6) and one H(2) atom. The C(3)-C(6) 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 distorted single-bond geometry to one C(6) and one H(3) atom. The C(4)-C(6) bond length is 1.39 Å. The C(4)-H(3) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(9) and one H(4) atom. The C(5)-C(9) bond length is 1.39 Å. The C(5)-H(4) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(3), one C(4), and one C(7) atom. The C(6)-C(7) bond length is 1.50 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(1), and one O(3) atom. The C(7)-O(1) bond length is 1.25 Å. The C(7)-O(3) bond length is 1.27 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(5) atom. The C(8)-N(2) bond length is 1.35 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(11), one C(2), and one C(5) atom. The C(9)-C(11) bond length is 1.39 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(6) atom. The C(10)-N(3) bond length is 1.35 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(9) and one H(7) atom. The C(11)-H(7) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(8) atom. The C(12)-N(3) bond length is 1.35 Å. The C(12)-H(8) bond length is 0.93 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one O(6), one O(8), and one O(9) atom. The N(1)-O(6) bond length is 1.28 Å. The N(1)-O(8) bond length is 1.21 Å. The N(1)-O(9) bond length is 1.27 Å. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(1), one C(8), and one O(2) atom. The N(2)-O(2) bond length is 1.33 Å. In the third N site, N(3) is bonded in a trigonal planar geometry to one C(10), one C(12), and one O(4) atom. The N(3)-O(4) bond length is 1.33 Å. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(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(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(12) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Dy(1) and one C(7) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Dy(1) and one N(2) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Dy(1) and one C(7) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Dy(1) and one N(3) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one Dy(1) and one C(2) atom. In the sixth O site, O(6) is bonded in a distorted L-shaped geometry to one Dy(1) and one N(1) atom. In the seventh O site, O(7) is bonded in a 1-coordinate geometry to two equivalent Dy(1) and one C(2) 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 distorted single-bond geometry to one Dy(1) and one N(1) atom. Linkers: 8 [O]C(=O)c1cc[n+]([O-])cc1. Metal clusters: 2 [O][Dy]123([O])O[C]O[Dy]([O])([O])(O[C]O1)(O[C]O2)O[C]O3.[O][N+](=O)[O-].[O][N+](=O)[O-]. RCSR code: pcu. The MOF has largest included sphere 4.76 A, density 1.77 g/cm3, surface area 2871.20 m2/g, accessible volume 0.25 cm3/g

QAQNOO_clean

NiCu2C24H28(N3O5)2(CH)4(CH2)2 crystallizes in the trigonal P3_221 space group. The structure consists of twenty-four 02329_fluka molecules and twelve 02329_fluka molecules inside a NiCu2C24H28(N3O5)2 framework. In the NiCu2C24H28(N3O5)2 framework, Ni(1) is bonded in an octahedral geometry to one N(3), one N(4), one N(5), one N(6), one O(10), and one O(5) atom. The Ni(1)-N(3) bond length is 1.96 Å. The Ni(1)-N(4) bond length is 1.99 Å. The Ni(1)-N(5) bond length is 2.09 Å. The Ni(1)-N(6) bond length is 2.13 Å. The Ni(1)-O(10) bond length is 2.12 Å. The Ni(1)-O(5) bond length is 2.12 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a trigonal bipyramidal geometry to one N(1), one O(1), one O(4), one O(7), and one O(8) atom. The Cu(1)-N(1) bond length is 1.91 Å. The Cu(1)-O(1) bond length is 1.99 Å. The Cu(1)-O(4) bond length is 2.00 Å. The Cu(1)-O(7) bond length is 1.92 Å. The Cu(1)-O(8) bond length is 2.33 Å. In the second Cu site, Cu(2) is bonded in a square pyramidal geometry to one N(2), one O(2), one O(3), one O(6), and one O(9) atom. The Cu(2)-N(2) bond length is 1.91 Å. The Cu(2)-O(2) bond length is 2.38 Å. The Cu(2)-O(3) bond length is 1.96 Å. The Cu(2)-O(6) bond length is 2.01 Å. The Cu(2)-O(9) bond length is 1.97 Å. There are twenty-four inequivalent C sites. In the first C site, C(23) is bonded in a distorted trigonal non-coplanar geometry to one N(5), one H(20), and one H(21) atom. The C(23)-N(5) bond length is 1.37 Å. The C(23)-H(20) bond length is 0.99 Å. The C(23)-H(21) bond length is 0.99 Å. In the second C site, C(24) is bonded in a distorted trigonal non-coplanar geometry to one N(3), one H(22), and one H(23) atom. The C(24)-N(3) bond length is 1.31 Å. The C(24)-H(22) bond length is 1.00 Å. The C(24)-H(23) bond length is 0.99 Å. In the third C site, C(25) is bonded in a distorted trigonal non-coplanar geometry to one N(5), one H(24), and one H(25) atom. The C(25)-N(5) bond length is 1.42 Å. The C(25)-H(24) bond length is 1.00 Å. The C(25)-H(25) bond length is 0.98 Å. In the fourth C site, C(26) is bonded in a distorted trigonal non-coplanar geometry to one N(6), one H(26), and one H(27) atom. The C(26)-N(6) bond length is 1.32 Å. The C(26)-H(26) bond length is 0.98 Å. The C(26)-H(27) bond length is 0.99 Å. In the fifth C site, C(28) is bonded in a distorted trigonal non-coplanar geometry to one C(30), one N(4), one H(30), and one H(31) atom. The C(28)-C(30) bond length is 1.51 Å. The C(28)-N(4) bond length is 1.38 Å. The C(28)-H(30) bond length is 0.99 Å. The C(28)-H(31) bond length is 0.99 Å. In the sixth C site, C(29) is bonded in a distorted trigonal non-coplanar geometry to one N(3), one H(33), and one H(34) atom. The C(29)-N(3) bond length is 1.38 Å. The C(29)-H(33) bond length is 0.99 Å. The C(29)-H(34) bond length is 0.99 Å. In the seventh C site, C(30) is bonded in a 4-coordinate geometry to one C(28), one N(6), one H(35), and one H(36) atom. The C(30)-N(6) bond length is 1.53 Å. The C(30)-H(35) bond length is 0.98 Å. The C(30)-H(36) bond length is 0.99 Å. In the eighth C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one O(3) atom. The C(1)-N(1) bond length is 1.26 Å. The C(1)-O(3) bond length is 1.31 Å. In the ninth C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(2)-O(1) bond length is 1.33 Å. The C(2)-O(2) bond length is 1.20 Å. In the tenth C site, C(3) is bonded in a distorted bent 120 degrees geometry to one O(4) and one O(5) atom. The C(3)-O(4) bond length is 1.30 Å. The C(3)-O(5) bond length is 1.27 Å. In the eleventh C site, C(4) is bonded in a 2-coordinate geometry to one C(5), one N(1), and one H(1) atom. The C(4)-C(5) bond length is 1.51 Å. The C(4)-N(1) bond length is 1.48 Å. The C(4)-H(1) bond length is 1.00 Å. In the twelfth 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 1.42 Å. The C(5)-C(6) bond length is 1.31 Å. In the thirteenth C site, C(6) is bonded in a distorted single-bond geometry to one C(5), one C(7), and one H(2) atom. The C(6)-C(7) bond length is 1.36 Å. The C(6)-H(2) bond length is 0.96 Å. In the fourteenth C site, C(7) is bonded in a distorted single-bond geometry to one C(6), one C(8), and one H(3) atom. The C(7)-C(8) bond length is 1.37 Å. The C(7)-H(3) bond length is 0.96 Å. In the fifteenth C site, C(8) is bonded in a distorted single-bond geometry to one C(7) and one H(4) atom. The C(8)-H(4) bond length is 0.95 Å. In the sixteenth C site, C(10) is bonded in a single-bond geometry to one C(5) and one H(6) atom. The C(10)-H(6) bond length is 0.95 Å. In the seventeenth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one O(6) and one O(8) atom. The C(11)-O(6) bond length is 1.30 Å. The C(11)-O(8) bond length is 1.21 Å. In the eighteenth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one N(2) and one O(7) atom. The C(12)-N(2) bond length is 1.31 Å. The C(12)-O(7) bond length is 1.26 Å. In the nineteenth C site, C(13) is bonded in a distorted water-like geometry to one C(15), one N(2), and one H(7) atom. The C(13)-C(15) bond length is 1.53 Å. The C(13)-N(2) bond length is 1.45 Å. The C(13)-H(7) bond length is 1.00 Å. In the twentieth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one O(10) and one O(9) atom. The C(14)-O(10) bond length is 1.27 Å. The C(14)-O(9) bond length is 1.27 Å. In the twenty-first C site, C(15) is bonded in a trigonal planar geometry to one C(13), one C(16), and one C(20) atom. The C(15)-C(16) bond length is 1.37 Å. The C(15)-C(20) bond length is 1.39 Å. In the twenty-second C site, C(16) is bonded in a single-bond geometry to one C(15) and one H(8) atom. The C(16)-H(8) bond length is 0.95 Å. In the twenty-third C site, C(20) is bonded in a distorted single-bond geometry to one C(15) and one H(12) atom. The C(20)-H(12) bond length is 0.95 Å. In the twenty-fourth C site, C(22) is bonded in a distorted trigonal non-coplanar geometry to one N(4), one H(18), and one H(19) atom. The C(22)-N(4) bond length is 1.37 Å. The C(22)-H(18) bond length is 0.98 Å. The C(22)-H(19) bond length is 1.00 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(2), one C(12), and one C(13) atom. In the third N site, N(3) is bonded in a 4-coordinate geometry to one Ni(1), one C(24), one C(29), and one H(13) atom. The N(3)-H(13) bond length is 1.00 Å. In the fourth N site, N(4) is bonded in a distorted tetrahedral geometry to one Ni(1), one C(22), one C(28), and one H(14) atom. The N(4)-H(14) bond length is 1.00 Å. In the fifth N site, N(5) is bonded in a 4-coordinate geometry to one Ni(1), one C(23), one C(25), and one H(17) atom. The N(5)-H(17) bond length is 1.00 Å. In the sixth N site, N(6) is bonded in a 4-coordinate geometry to one Ni(1), one C(26), one C(30), and one H(32) atom. The N(6)-H(32) bond length is 1.00 Å. There are twenty-eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(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(6) is bonded in a single-bond geometry to one C(10) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(13) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(16) atom. In the eighth H site, H(12) is bonded in a single-bond geometry to one C(20) atom. In the ninth H site, H(13) is bonded in a single-bond geometry to one N(3) atom. In the tenth H site, H(14) is bonded in a single-bond geometry to one N(4) atom. In the eleventh H site, H(17) is bonded in a single-bond geometry to one N(5) atom. In the twelfth H site, H(18) is bonded in a single-bond geometry to one C(22) atom. In the thirteenth H site, H(19) is bonded in a single-bond geometry to one C(22) atom. In the fourteenth H site, H(20) is bonded in a single-bond geometry to one C(23) atom. In the fifteenth H site, H(21) is bonded in a single-bond geometry to one C(23) atom. In the sixteenth H site, H(22) is bonded in a single-bond geometry to one C(24) atom. In the seventeenth H site, H(23) is bonded in a single-bond geometry to one C(24) atom. In the eighteenth H site, H(24) is bonded in a single-bond geometry to one C(25) atom. In the nineteenth H site, H(25) is bonded in a single-bond geometry to one C(25) atom. In the twentieth H site, H(26) is bonded in a single-bond geometry to one C(26) atom. In the twenty-first H site, H(27) is bonded in a single-bond geometry to one C(26) atom. In the twenty-second H site, H(30) is bonded in a single-bond geometry to one C(28) atom. In the twenty-third H site, H(31) is bonded in a single-bond geometry to one C(28) atom. In the twenty-fourth H site, H(32) is bonded in a single-bond geometry to one N(6) atom. In the twenty-fifth H site, H(33) is bonded in a single-bond geometry to one C(29) atom. In the twenty-sixth H site, H(34) is bonded in a single-bond geometry to one C(29) atom. In the twenty-seventh H site, H(35) is bonded in a single-bond geometry to one C(30) atom. In the twenty-eighth H site, H(36) is bonded in a single-bond geometry to one C(30) atom. There are ten 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(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cu(2) and one C(2) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(3) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Ni(1) and one C(3) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(11) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(12) atom. In the eighth O site, O(8) is bonded in a water-like geometry to one Cu(1) and one C(11) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Cu(2) and one C(14) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(14) atom. Linkers: 4 C1CNCCNCCCNCCNC1. Metal clusters: 12 [Cu] ,6 [Ni]. The MOF has largest included sphere 9.01 A, density 0.84 g/cm3, surface area 4260.33 m2/g, accessible volume 0.72 cm3/g

IZERAI_clean

Ni3C36H24O13(C11H8)3 is Indium-derived structured and crystallizes in the hexagonal P6/mmm space group. The structure is zero-dimensional and consists of three C11H8 clusters and two Ni3C36H24O13 clusters. In each C11H8 cluster, there are four inequivalent C sites. In the first C site, C(2) is bonded in a distorted single-bond geometry to one C(7) and one H(2) atom. The C(2)-C(7) bond length is 1.37 Å. The C(2)-H(2) bond length is 0.96 Å. In the second C site, C(7) is bonded in a 5-coordinate geometry to one C(8), two equivalent C(2), and two equivalent C(4) atoms. The C(7)-C(8) bond length is 1.50 Å. Both C(7)-C(4) bond lengths are 1.34 Å. In the third C site, C(4) is bonded in a distorted single-bond geometry to one C(7) and one H(4) atom. The C(4)-H(4) bond length is 0.96 Å. In the fourth C site, C(8) is bonded in a trigonal planar geometry to one C(8) and two equivalent C(7) atoms. The C(8)-C(8) bond length is 1.34 Å. There are two inequivalent H sites. In the first H site, H(4) 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(2) atom. In each Ni3C36H24O13 cluster, Ni(1) is bonded to one O(2) and four equivalent O(1) atoms to form corner-sharing NiO5 square pyramids. The Ni(1)-O(2) bond length is 1.97 Å. All Ni(1)-O(1) bond lengths are 2.04 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(6) and one H(1) atom. The C(1)-C(6) bond length is 1.33 Å. The C(1)-H(1) bond length is 0.96 Å. In the second C site, C(3) is bonded in a distorted single-bond geometry to one C(6) and one H(3) atom. The C(3)-C(6) bond length is 1.40 Å. The C(3)-H(3) bond length is 0.96 Å. In the third C site, C(5) is bonded in a distorted trigonal planar geometry to one C(6) and two equivalent O(1) atoms. The C(5)-C(6) bond length is 1.51 Å. Both C(5)-O(1) bond lengths are 1.24 Å. In the fourth C site, C(6) is bonded in a 5-coordinate geometry to one C(5), two equivalent C(1), and two equivalent C(3) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(3) 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 trigonal planar geometry to three equivalent Ni(1) atoms. In the second O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one C(5) atom. Linkers: 2 [C@H]12[C@@H]3[C@@H]4[C@H]1C41[C@@H]4[C@H]5[C@@H]([C@@H]41)C235.[C@H]12[C@@H]3[C@@H]4[C@H]1C41[C@@H]4[C@H]5[C@@H]([C@@H]41)C235.[C@H]12[C@@H]3[C@@H]4[C@H]1C41[C@H]4[C@@H]5[C@H]([C@H]41)C235.[C@H]12[C@@H]3[C@@H]4[C@H]1C41[C@H]4[C@@H]5[C@H]([C@H]41)C235.[C]#[C].[O][C]=O.[O][C]=O.[O][C]=O.[O][C]=O ,2 [C@H]12[C@@H]3[C@@H]4[C@H]1C41[C@@H]4[C@H]5[C@@H]([C@@H]41)C235.[C@H]12[C@@H]3[C@@H]4[C@H]1C41[C@@H]4[C@H]5[C@@H]([C@@H]41)C235.[C@H]12[C@@H]3[C@@H]4[C@H]1C41[C@@H]4[C@H]5[C@@H]([C@@H]41)C235.[C@H]12[C@@H]3[C@@H]4[C@H]1C41[C@H]4[C@@H]5[C@H]([C@H]41)C235.[C]#[C].[O][C]=O.[O][C]=O.[O][C]=O.[O][C]=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: stp. The MOF has largest included sphere 21.82 A, density 0.62 g/cm3, surface area 3236.58 m2/g, accessible volume 1.15 cm3/g

ACOCUS_clean

ZnC22NH12O4(CH)2 crystallizes in the cubic Fm-3m space group. The structure consists of ninety-six 02329_fluka molecules inside a ZnC22NH12O4 framework. In the ZnC22NH12O4 framework, there are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. All Zn(1)-O(1) bond lengths are 2.03 Å. In the second Zn site, Zn(2) is bonded in a distorted square co-planar geometry to four equivalent O(2) atoms. All Zn(2)-O(2) bond lengths are 2.02 Å. There are ten inequivalent C sites. In the first C site, C(3) is bonded in a bent 120 degrees geometry to one C(4), one O(1), and one O(2) atom. The C(3)-C(4) bond length is 1.51 Å. The C(3)-O(1) bond length is 1.26 Å. The C(3)-O(2) bond length is 1.25 Å. In the second C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(9) atom. The C(4)-C(5) bond length is 1.40 Å. The C(4)-C(9) bond length is 1.40 Å. In the third 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 1.38 Å. The C(5)-H(3) bond length is 0.93 Å. In the fourth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(5), one C(6), and one C(7) atom. The C(6)-C(6) bond length is 1.46 Å. The C(6)-C(7) bond length is 1.42 Å. In the fifth C site, C(7) is bonded in a distorted single-bond geometry to one C(6) and one N(1) atom. The C(7)-N(1) bond length is 1.38 Å. In the sixth C site, C(9) is bonded in a distorted single-bond geometry to one C(4) and one H(5) atom. The C(9)-H(5) bond length is 0.93 Å. In the seventh C site, C(1) is bonded in a distorted single-bond geometry to one C(10), one C(2), and one H(1) atom. The C(1)-C(10) bond length is 1.35 Å. The C(1)-C(2) bond length is 1.44 Å. The C(1)-H(1) bond length is 0.93 Å. In the eighth C site, C(2) is bonded in a 4-coordinate geometry to one C(1), one C(11), one C(2), and one H(2) atom. The C(2)-C(11) bond length is 1.31 Å. The C(2)-C(2) bond length is 1.13 Å. The C(2)-H(2) bond length is 0.93 Å. In the ninth C site, C(10) is bonded in a distorted single-bond geometry to four equivalent C(1) and one N(1) atom. The C(10)-N(1) bond length is 1.47 Å. In the tenth C site, C(11) is bonded in a 5-coordinate geometry to one C(11) and four equivalent C(2) atoms. The C(11)-C(11) bond length is 1.46 Å. N(1) is bonded in a trigonal planar geometry to one C(10) and two equivalent C(7) atoms. There are four inequivalent H sites. In the first H site, H(3) is bonded in a single-bond geometry to one C(5) 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(1) is bonded in a single-bond geometry to one C(1) atom. In the fourth H site, H(2) is bonded in a single-bond geometry to one C(2) atom. There are two inequivalent O sites. In the first O site, O(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: 7 [C@H]12[C@@H]3[C@@H]4[C@H]1C41[C@@H]4[C@H]5[C@@H]([C@@H]41)C235.[C@H]12[C@@H]3[C@@H]4[C@H]1C41[C@H]4[C@@H]5[C@H]([C@H]41)C235.[O]C(=O)C1=CC2=c3cc(C([O])=O)ccc3=N[C]2C=C1.[O]C(=O)C1=CC=C2N=c3ccc(C([O])=O)cc3=C2[CH]1 ,1 [C@H]12[C@@H]3[C@@H]4[C@H]1C41[C@H]4[C@@H]5[C@H]([C@H]41)C235.[C@H]12[C@@H]3[C@@H]4[C@H]1C41[C@H]4[C@@H]5[C@H]([C@H]41)C235.[O]C(=O)C1=CC2=c3cc(C([O])=O)ccc3=N[C]2C=C1.[O]C(=O)C1=CC=C2N=c3ccc(C([O])=O)cc3=C2[CH]1 ,5 [C@H]12[C@@H]3[C@@H]4[C@H]1C41[C@@H]4[C@H]5[C@@H]([C@@H]41)C235.[C@H]12[C@@H]3[C@@H]4[C@H]1C41[C@@H]4[C@H]5[C@@H]([C@@H]41)C235.[O]C(=O)C1=CC2=c3cc(C([O])=O)ccc3=N[C]2C=C1.[O]C(=O)C1=CC=C2N=c3ccc(C([O])=O)cc3=C2[CH]1 ,3 [C@H]12[C@@H]3[C@@H]4[C@H]1C41[C@@H]4[C@H]5[C@@H]([C@@H]41)C235.[C@H]12[C@@H]3[C@@H]4[C@H]1C41[C@@H]4[C@H]5[C@@H]([C@@H]41)C235.[O]C(=O)C1=CC=C2N=c3ccc(C([O])=O)cc3=C2[CH]1.[O]C(=O)C1=CC=C2N=c3ccc(C([O])=O)cc3=C2[CH]1 ,2 [C@H]12[C@@H]3[C@@H]4[C@H]1C41[C@@H]4[C@H]5[C@@H]([C@@H]41)C235.[C@H]12[C@@H]3[C@@H]4[C@H]1C41[C@H]4[C@@H]5[C@H]([C@H]41)C235.[O]C(=O)C1=CC2=c3cc(C([O])=O)ccc3=N[C]2C=C1.[O]C(=O)C1=CC2=c3cc(C([O])=O)ccc3=N[C]2C=C1 ,1 [C@H]12[C@@H]3[C@@H]4[C@H]1C41[C@@H]4[C@H]5[C@@H]([C@@H]41)C235.[C@H]12[C@@H]3[C@@H]4[C@H]1C41[C@@H]4[C@H]5[C@@H]([C@@H]41)C235.[O]C(=O)C1=CC2=c3cc(C([O])=O)ccc3=N[C]2C=C1.[O]C(=O)C1=CC2=c3cc(C([O])=O)ccc3=N[C]2C=C1 ,2 [C@H]12[C@@H]3[C@@H]4[C@H]1C41[C@@H]4[C@H]5[C@@H]([C@@H]41)C235.[C@H]12[C@@H]3[C@@H]4[C@H]1C41[C@H]4[C@@H]5[C@H]([C@H]41)C235.[O]C(=O)C1=CC=C2N=c3ccc(C([O])=O)cc3=C2[CH]1.[O]C(=O)C1=CC=C2N=c3ccc(C([O])=O)cc3=C2[CH]1 ,1 [C@H]12[C@@H]3[C@@H]4[C@H]1C41[C@@H]4[C@H]5[C@@H]([C@@H]41)C235.[C@H]12[C@@H]3[C@@H]4[C@H]1C41[C@H]4[C@@H]5[C@H]([C@H]41)C235.[O]C(=O)C1=CC2=c3cc(C([O])=O)ccc3=N[C]2C=C1.[O]C(=O)C1=C[CH]C2=Nc3ccc(C([O])=O)cc3C2=C1 ,1 [C@H]12[C@@H]3[C@@H]4[C@H]1C41[C@H]4[C@@H]5[C@H]([C@H]41)C235.[C@H]12[C@@H]3[C@@H]4[C@H]1C41[C@H]4[C@@H]5[C@H]([C@H]41)C235.[O]C(=O)C1=CC=C2N=c3ccc(C([O])=O)cc3=C2[CH]1.[O]C(=O)C1=CC=C2N=c3ccc(C([O])=O)cc3=C2[CH]1 ,1 [C@H]12[C@@H]3[C@@H]4[C@H]1C41[C@@H]4[C@H]5[C@@H]([C@@H]41)C235.[C@H]12[C@@H]3[C@@H]4[C@H]1C41[C@@H]4[C@H]5[C@@H]([C@@H]41)C235.[O]C(=O)C1=CC2=c3cc(C([O])=O)ccc3=N[C]2C=C1.[O]C(=O)C1=C[C]2C(=Nc3ccc(C([O])=O)cc32)C=C1. Metal clusters: 24 [C]1O[Zn]23O[C]O[Zn](O1)(O[C]O2)O[C]O3. RCSR code: nbo. The MOF has largest included sphere 24.41 A, density 0.35 g/cm3, surface area 3982.04 m2/g, accessible volume 2.40 cm3/g

TEJGIA01_clean

SmC7H4(NO3)2 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 9-coordinate geometry to one N(2), one N(3), one O(1), one O(10), one O(11), one O(12), one O(4), one O(5), and one O(9) atom. The Sm(1)-N(2) bond length is 2.65 Å. The Sm(1)-N(3) bond length is 2.62 Å. The Sm(1)-O(1) bond length is 2.44 Å. The Sm(1)-O(10) bond length is 2.51 Å. The Sm(1)-O(11) bond length is 2.50 Å. The Sm(1)-O(12) bond length is 2.44 Å. The Sm(1)-O(4) bond length is 2.46 Å. The Sm(1)-O(5) bond length is 2.43 Å. The Sm(1)-O(9) bond length is 2.45 Å. In the second Sm site, Sm(2) is bonded in a pentagonal planar geometry to one O(2), one O(3), one O(6), one O(7), and one O(8) atom. The Sm(2)-O(2) bond length is 2.42 Å. The Sm(2)-O(3) bond length is 2.33 Å. The Sm(2)-O(6) bond length is 2.36 Å. The Sm(2)-O(7) bond length is 2.41 Å. The Sm(2)-O(8) bond length is 2.39 Å. There are fourteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.24 Å. The C(1)-O(2) bond length is 1.26 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one N(1) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-N(1) bond length is 1.37 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one N(2) atom. The C(3)-C(4) bond length is 1.47 Å. The C(3)-N(2) bond length is 1.38 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(3), and one O(4) atom. The C(4)-O(3) bond length is 1.27 Å. The C(4)-O(4) bond length is 1.25 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(6), one N(1), and one N(2) atom. The C(5)-C(6) bond length is 1.50 Å. The C(5)-N(1) bond length is 1.36 Å. The C(5)-N(2) bond length is 1.33 Å. In the sixth C site, C(6) is bonded in a trigonal non-coplanar geometry to one C(5) and three equivalent H(3,4,5) atoms. All C(6)-H(3,4,5) bond lengths are 0.96 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(7)-O(5) bond length is 1.27 Å. The C(7)-O(6) bond length is 1.24 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one N(3) atom. The C(8)-N(3) bond length is 1.37 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one N(4) atom. The C(9)-N(4) bond length is 1.37 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one O(7) and one O(8) atom. The C(10)-O(7) bond length is 1.23 Å. The C(10)-O(8) bond length is 1.26 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal planar geometry to one C(12), one N(3), and one N(4) atom. The C(11)-C(12) bond length is 1.48 Å. The C(11)-N(3) bond length is 1.34 Å. The C(11)-N(4) bond length is 1.35 Å. In the twelfth C site, C(12) is bonded in a trigonal non-coplanar geometry to one C(11) and three equivalent H(6,7,8) atoms. All C(12)-H(6,7,8) bond lengths are 0.96 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one O(10) and one O(9) atom. The C(13)-O(10) bond length is 1.24 Å. The C(13)-O(9) bond length is 1.26 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one O(11) and one O(12) atom. The C(14)-O(11) bond length is 1.26 Å. The C(14)-O(12) bond length is 1.25 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one C(2), one C(5), and one H(1) atom. The N(1)-H(1) bond length is 0.88 Å. In the second N site, N(2) is bonded in a distorted water-like geometry to one Sm(1), one C(3), and one C(5) atom. In the third N site, N(3) is bonded in a distorted water-like geometry to one Sm(1), one C(11), and one C(8) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one C(11), one C(9), and one H(2) atom. The N(4)-H(2) 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(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(4) atom. In the third H site, H(3,4,5) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(6,7,8) is bonded in a single-bond geometry to one C(12) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Sm(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Sm(2) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Sm(2) and one C(4) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Sm(1) and one C(4) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Sm(1) and one C(7) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Sm(2) and one C(7) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Sm(2) and one C(10) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Sm(2) and one C(10) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Sm(1) and one C(13) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Sm(1) and one C(13) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Sm(1) and one C(14) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Sm(1) and one C(14) atom. Linkers: 8 Cc1nc(C([O])=O)c(C([O])=O)[nH]1 ,4 [O]C(=O)C([O])=O. Metal clusters: 8 [Sm]. The MOF has largest included sphere 4.65 A, density 1.88 g/cm3, surface area 2740.88 m2/g, accessible volume 0.22 cm3/g

WEBKOD_clean

Cd3C30H20(NO2)5 is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Cd3C30H20(NO2)5 clusters. There are three inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one N(2), one O(10), one O(2), one O(4), and one O(9) atom to form distorted corner-sharing CdNO4 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 74-75°. The Cd(1)-N(2) bond length is 2.35 Å. The Cd(1)-O(10) bond length is 2.28 Å. The Cd(1)-O(2) bond length is 2.43 Å. The Cd(1)-O(4) bond length is 2.33 Å. The Cd(1)-O(9) bond length is 2.23 Å. In the second Cd site, Cd(2) is bonded to one N(1), one N(4), one O(1), one O(2), one O(3), and one O(7) atom to form corner-sharing CdN2O4 octahedra. The Cd(2)-N(1) bond length is 2.33 Å. The Cd(2)-N(4) bond length is 2.35 Å. The Cd(2)-O(1) bond length is 2.30 Å. The Cd(2)-O(2) bond length is 2.39 Å. The Cd(2)-O(3) bond length is 2.27 Å. The Cd(2)-O(7) bond length is 2.25 Å. In the third Cd site, Cd(3) is bonded to one N(3), one N(5), one O(4), one O(5), one O(6), and one O(8) atom to form corner-sharing CdN2O4 octahedra. The Cd(3)-N(3) bond length is 2.35 Å. The Cd(3)-N(5) bond length is 2.32 Å. The Cd(3)-O(4) bond length is 2.39 Å. The Cd(3)-O(5) bond length is 2.26 Å. The Cd(3)-O(6) bond length is 2.27 Å. The Cd(3)-O(8) bond length is 2.28 Å. There are thirty inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(12), one C(2), and one C(9) atom. The C(1)-C(12) bond length is 1.39 Å. The C(1)-C(2) bond length is 1.48 Å. The C(1)-C(9) 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(1), one O(3), and one O(6) atom. The C(2)-O(3) bond length is 1.30 Å. The C(2)-O(6) bond length is 1.22 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(4) and one H(1) atom. The C(3)-C(4) bond length is 1.41 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(29), one C(3), and one C(5) atom. The C(4)-C(29) bond length is 1.36 Å. The C(4)-C(5) bond length is 1.50 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(1), and one O(4) atom. The C(5)-O(1) bond length is 1.25 Å. The C(5)-O(4) bond length is 1.27 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(7), and one O(9) atom. The C(6)-C(10) bond length is 1.53 Å. The C(6)-O(7) bond length is 1.21 Å. The C(6)-O(9) bond length is 1.27 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(24), one O(2), and one O(8) atom. The C(7)-C(24) bond length is 1.52 Å. The C(7)-O(2) bond length is 1.27 Å. The C(7)-O(8) bond length is 1.19 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(2) atom. The C(8)-N(5) bond length is 1.37 Å. The C(8)-H(2) bond length is 0.95 Å. In the ninth C site, C(9) is bonded in a single-bond geometry to one C(1) and one H(3) atom. The C(9)-H(3) bond length is 0.95 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(20), one C(21), and one C(6) atom. The C(10)-C(20) bond length is 1.39 Å. The C(10)-C(21) bond length is 1.40 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(10), and one O(5) atom. The C(11)-C(13) bond length is 1.47 Å. The C(11)-O(10) bond length is 1.26 Å. The C(11)-O(5) bond length is 1.25 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(1) and one H(4) atom. The C(12)-H(4) bond length is 0.95 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(11), one C(14), and one C(15) atom. The C(13)-C(14) bond length is 1.41 Å. The C(13)-C(15) bond length is 1.35 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 0.95 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(13) and one H(6) atom. The C(15)-H(6) bond length is 0.95 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(7) atom. The C(16)-N(1) bond length is 1.37 Å. The C(16)-H(7) bond length is 0.95 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(8) atom. The C(17)-N(1) bond length is 1.38 Å. The C(17)-H(8) bond length is 0.95 Å. In the eighteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(9) atom. The C(18)-N(2) bond length is 1.33 Å. The C(18)-H(9) bond length is 0.95 Å. In the nineteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(10) atom. The C(19)-N(2) bond length is 1.39 Å. The C(19)-H(10) bond length is 0.95 Å. In the twentieth C site, C(20) is bonded in a distorted single-bond geometry to one C(10) and one H(11) atom. The C(20)-H(11) bond length is 0.95 Å. In the twenty-first C site, C(21) is bonded in a distorted single-bond geometry to one C(10) and one H(12) atom. The C(21)-H(12) bond length is 0.95 Å. In the twenty-second C site, C(22) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(13) atom. The C(22)-N(3) bond length is 1.31 Å. The C(22)-H(13) bond length is 0.95 Å. In the twenty-third C site, C(23) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(14) atom. The C(23)-N(3) bond length is 1.37 Å. The C(23)-H(14) bond length is 0.95 Å. In the twenty-fourth C site, C(24) is bonded in a trigonal planar geometry to one C(25), one C(26), and one C(7) atom. The C(24)-C(25) bond length is 1.42 Å. The C(24)-C(26) bond length is 1.40 Å. In the twenty-fifth C site, C(25) is bonded in a distorted single-bond geometry to one C(24) and one H(15) atom. The C(25)-H(15) bond length is 0.95 Å. In the twenty-sixth C site, C(26) is bonded in a distorted single-bond geometry to one C(24) and one H(16) atom. The C(26)-H(16) bond length is 0.95 Å. In the twenty-seventh C site, C(27) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(17) atom. The C(27)-N(4) bond length is 1.33 Å. The C(27)-H(17) bond length is 0.95 Å. In the twenty-eighth C site, C(28) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(18) atom. The C(28)-N(4) bond length is 1.34 Å. The C(28)-H(18) bond length is 0.95 Å. In the twenty-ninth C site, C(29) is bonded in a distorted single-bond geometry to one C(4) and one H(19) atom. The C(29)-H(19) bond length is 0.95 Å. In the thirtieth C site, C(30) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(20) atom. The C(30)-N(5) bond length is 1.33 Å. The C(30)-H(20) bond length is 0.95 Å. There are five inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cd(2), one C(16), and one C(17) 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(19) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cd(3), one C(22), and one C(23) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Cd(2), one C(27), and one C(28) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Cd(3), one C(30), and one C(8) atom. There are twenty inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(8) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(9) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(12) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(14) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(15) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(16) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(17) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(18) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(19) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(20) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(21) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(22) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(23) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(25) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(26) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(27) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(28) atom. In the nineteenth H site, H(19) is bonded in a single-bond geometry to one C(29) atom. In the twentieth H site, H(20) is bonded in a single-bond geometry to one C(30) atom. 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(2) and one C(5) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cd(1), one Cd(2), and one C(7) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cd(2) and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Cd(1), one Cd(3), and one C(5) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Cd(3) and one C(11) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Cd(3) and one C(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Cd(2) and one C(6) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Cd(3) and one C(7) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Cd(1) and one C(6) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Cd(1) and one C(11) atom. Linkers: 10 [O]C(=O)c1ccncc1. Metal clusters: 2 [C]1O[Cd]2O[C]O[Cd]3(O[C]O2)O[C]O[Cd](O1)O[C]O3. The MOF has largest included sphere 6.33 A, density 1.28 g/cm3, surface area 3602.77 m2/g, accessible volume 0.42 cm3/g

PUZLUS_clean

CoC26H16(N5S)2 crystallizes in the tetragonal P4_2/mnm space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in an octahedral geometry to one N(7), one N(8), two equivalent N(2), and two equivalent N(6) atoms. The Co(1)-N(7) bond length is 2.03 Å. The Co(1)-N(8) bond length is 2.05 Å. Both Co(1)-N(2) bond lengths are 2.15 Å. Both Co(1)-N(6) bond lengths are 2.19 Å. In the second Co site, Co(2) is bonded in an octahedral geometry to two equivalent N(9) and four equivalent N(4) atoms. Both Co(2)-N(9) bond lengths are 2.06 Å. All Co(2)-N(4) bond lengths are 2.17 Å. There are twenty-one 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 C(8) atom. The C(1)-C(2) bond length is 1.51 Å. The C(1)-C(7) bond length is 1.35 Å. The C(1)-C(8) bond length is 1.36 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one N(3), and one N(5) atom. The C(2)-N(3) bond length is 1.32 Å. The C(2)-N(5) bond length is 1.35 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(5) atom. The C(3)-C(11) bond length is 1.35 Å. The C(3)-C(13) bond length is 1.38 Å. The C(3)-C(5) bond length is 1.48 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(14), one N(1), and one N(5) atom. The C(4)-C(14) bond length is 1.48 Å. The C(4)-N(1) bond length is 1.35 Å. The C(4)-N(5) bond length is 1.31 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(3), one N(1), and one N(3) atom. The C(5)-N(1) bond length is 1.35 Å. The C(5)-N(3) bond length is 1.30 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(7), one N(2), and one H(1) atom. The C(6)-C(7) bond length is 1.37 Å. The C(6)-N(2) bond length is 1.35 Å. The C(6)-H(1) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(1), one C(6), and one H(2) atom. The C(7)-H(2) bond length is 0.95 Å. In the eighth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(1), one C(9), and one H(3) atom. The C(8)-C(9) bond length is 1.37 Å. The C(8)-H(3) bond length is 0.95 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(8), one N(2), and one H(4) atom. The C(9)-N(2) bond length is 1.38 Å. The C(9)-H(4) bond length is 0.95 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(11), one N(4), and one H(5) atom. The C(10)-C(11) bond length is 1.38 Å. The C(10)-N(4) bond length is 1.32 Å. The C(10)-H(5) bond length is 0.95 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal planar geometry to one C(10), one C(3), and one H(6) atom. The C(11)-H(6) bond length is 0.95 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(13), one N(4), and one H(7) atom. The C(12)-C(13) bond length is 1.40 Å. The C(12)-N(4) bond length is 1.33 Å. The C(12)-H(7) bond length is 0.95 Å. In the thirteenth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(12), one C(3), and one H(8) atom. The C(13)-H(8) bond length is 0.95 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(15), one C(16), and one C(4) atom. The C(14)-C(15) bond length is 1.37 Å. The C(14)-C(16) bond length is 1.32 Å. In the fifteenth C site, C(15) is bonded in a distorted trigonal planar geometry to one C(14), one C(18), and one H(9) atom. The C(15)-C(18) bond length is 1.36 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(14), one C(17), and one H(10) atom. The C(16)-C(17) bond length is 1.49 Å. The C(16)-H(10) bond length is 0.95 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(16), one N(6), and one H(11) atom. The C(17)-N(6) bond length is 1.27 Å. The C(17)-H(11) bond length is 0.95 Å. In the eighteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(15), one N(6), and one H(12) atom. The C(18)-N(6) bond length is 1.35 Å. The C(18)-H(12) bond length is 0.95 Å. In the nineteenth C site, C(19) is bonded in a single-bond geometry to one N(8) and one S(1) atom. The C(19)-N(8) bond length is 1.16 Å. The C(19)-S(1) bond length is 1.62 Å. In the twentieth C site, C(20) is bonded in a single-bond geometry to one N(7) and one S(2) atom. The C(20)-N(7) bond length is 1.11 Å. The C(20)-S(2) bond length is 1.58 Å. In the twenty-first C site, C(21) is bonded in a single-bond geometry to one N(9) and one S(3) atom. The C(21)-N(9) bond length is 1.18 Å. The C(21)-S(3) bond length is 1.59 Å. There are nine inequivalent N sites. In the first N site, N(7) is bonded in a linear geometry to one Co(1) and one C(20) atom. In the second N site, N(9) is bonded in a linear geometry to one Co(2) and one C(21) atom. In the third N site, N(1) is bonded in a bent 120 degrees geometry to one C(4) and one C(5) atom. In the fourth N site, N(2) is bonded in a trigonal planar geometry to one Co(1), one C(6), and one C(9) atom. In the fifth N site, N(3) is bonded in a bent 120 degrees geometry to one C(2) and one C(5) atom. In the sixth N site, N(4) is bonded in a trigonal planar geometry to one Co(2), one C(10), and one C(12) atom. In the seventh N site, N(5) is bonded in a bent 120 degrees geometry to one C(2) and one C(4) atom. In the eighth N site, N(6) is bonded in a trigonal planar geometry to one Co(1), one C(17), and one C(18) atom. In the ninth N site, N(8) is bonded in a linear geometry to one Co(1) and one C(19) atom. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(6) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(8) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(10) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(11) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(12) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(13) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(15) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(16) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(17) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(18) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in a single-bond geometry to one C(19) atom. In the second S site, S(2) is bonded in a single-bond geometry to one C(20) atom. In the third S site, S(3) is bonded in a single-bond geometry to one C(21) atom. Linkers: 1 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[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[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]=[N].[N][C]=[N].[N][C]=[N].[N][C][N][C]=[N].[N][Co].[N][Co].[N][Co].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S].[S]. Metal clusters: 2 [Co]. The MOF has largest included sphere 15.09 A, density 0.46 g/cm3, surface area 4754.93 m2/g, accessible volume 1.67 cm3/g

CIXCAO_clean

ZnC4H4(NI)2(C4NH2)2 is Indium-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of sixteen C4NH2 clusters and twenty-four ZnC4H4(NI)2 clusters. In eight of the C4NH2 clusters, there are twelve inequivalent C sites. In the first C site, C(2) is bonded in a distorted single-bond geometry to one C(5) and one H(2) atom. The C(2)-C(5) bond length is 1.38 Å. The C(2)-H(2) bond length is 0.95 Å. In the second C site, C(4) is bonded in a distorted single-bond geometry to one C(5) and one H(4) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-H(4) bond length is 0.95 Å. In the third C site, C(5) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(6) atom. The C(5)-C(6) bond length is 1.49 Å. In the fourth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(5), one N(4), and one N(6) atom. The C(6)-N(4) bond length is 1.33 Å. The C(6)-N(6) bond length is 1.33 Å. In the fifth C site, C(8) is bonded in a distorted single-bond geometry to one C(11) and one H(6,8) atom. The C(8)-C(11) bond length is 1.39 Å. The C(8)-H(6,8) bond length is 0.95 Å. In the sixth C site, C(10) is bonded in a distorted single-bond geometry to one C(11) and one H(6,8) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-H(6,8) bond length is 0.95 Å. In the seventh C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(8) atom. The C(11)-C(12) bond length is 1.49 Å. In the eighth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(11), one N(4), and one N(5) atom. The C(12)-N(4) bond length is 1.33 Å. The C(12)-N(5) bond length is 1.33 Å. In the ninth C site, C(14) is bonded in a distorted single-bond geometry to one C(17) and one H(10) atom. The C(14)-C(17) bond length is 1.40 Å. The C(14)-H(10) bond length is 0.95 Å. In the tenth C site, C(16) is bonded in a distorted single-bond geometry to one C(17) and one H(12) atom. The C(16)-C(17) bond length is 1.38 Å. The C(16)-H(12) bond length is 0.95 Å. In the eleventh C site, C(17) is bonded in a trigonal planar geometry to one C(14), one C(16), and one C(18) atom. The C(17)-C(18) bond length is 1.49 Å. In the twelfth C site, C(18) is bonded in a trigonal planar geometry to one C(17), one N(5), and one N(6) atom. The C(18)-N(5) bond length is 1.33 Å. The C(18)-N(6) bond length is 1.33 Å. There are three inequivalent N sites. In the first N site, N(4) is bonded in a bent 120 degrees geometry to one C(12) and one C(6) atom. In the second N site, N(5) is bonded in a bent 120 degrees geometry to one C(12) and one C(18) atom. In the third N site, N(6) is bonded in a bent 120 degrees geometry to one C(18) and one C(6) atom. There are five inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(6,8) is bonded in a single-bond geometry to one C(8) atom. In the fourth H site, H(10) is bonded in a single-bond geometry to one C(14) atom. In the fifth H site, H(12) is bonded in a single-bond geometry to one C(16) atom. In eight of the C4NH2 clusters, there are twelve inequivalent C sites. In the first C site, C(20) is bonded in a distorted single-bond geometry to one C(23) and one H(14,16) atom. The C(20)-C(23) bond length is 1.39 Å. The C(20)-H(14,16) bond length is 0.95 Å. In the second C site, C(22) is bonded in a distorted single-bond geometry to one C(23) and one H(14,16) atom. The C(22)-C(23) bond length is 1.39 Å. The C(22)-H(14,16) bond length is 0.95 Å. In the third C site, C(23) is bonded in a trigonal planar geometry to one C(20), one C(22), and one C(24) atom. The C(23)-C(24) bond length is 1.48 Å. In the fourth C site, C(24) is bonded in a distorted trigonal planar geometry to one C(23), one N(10), and one N(12) atom. The C(24)-N(10) bond length is 1.34 Å. The C(24)-N(12) bond length is 1.33 Å. In the fifth C site, C(26) is bonded in a distorted single-bond geometry to one C(29) and one H(18) atom. The C(26)-C(29) bond length is 1.38 Å. The C(26)-H(18) bond length is 0.95 Å. In the sixth C site, C(28) is bonded in a distorted single-bond geometry to one C(29) and one H(20) atom. The C(28)-C(29) bond length is 1.38 Å. The C(28)-H(20) bond length is 0.95 Å. In the seventh C site, C(29) is bonded in a trigonal planar geometry to one C(26), one C(28), and one C(30) atom. The C(29)-C(30) bond length is 1.49 Å. In the eighth C site, C(30) is bonded in a distorted trigonal planar geometry to one C(29), one N(10), and one N(11) atom. The C(30)-N(10) bond length is 1.34 Å. The C(30)-N(11) bond length is 1.34 Å. In the ninth C site, C(32) is bonded in a distorted single-bond geometry to one C(35) and one H(22) atom. The C(32)-C(35) bond length is 1.38 Å. The C(32)-H(22) bond length is 0.95 Å. In the tenth C site, C(34) is bonded in a distorted single-bond geometry to one C(35) and one H(24) atom. The C(34)-C(35) bond length is 1.37 Å. The C(34)-H(24) bond length is 0.95 Å. In the eleventh C site, C(35) is bonded in a trigonal planar geometry to one C(32), one C(34), and one C(36) atom. The C(35)-C(36) bond length is 1.48 Å. In the twelfth C site, C(36) is bonded in a distorted trigonal planar geometry to one C(35), one N(11), and one N(12) atom. The C(36)-N(11) bond length is 1.34 Å. The C(36)-N(12) bond length is 1.34 Å. There are three inequivalent N sites. In the first N site, N(10) is bonded in a bent 120 degrees geometry to one C(24) and one C(30) atom. In the second N site, N(11) is bonded in a bent 120 degrees geometry to one C(30) and one C(36) atom. In the third N site, N(12) is bonded in a bent 120 degrees geometry to one C(24) and one C(36) atom. There are five inequivalent H sites. In the first H site, H(14,16) is bonded in a single-bond geometry to one C(20) atom. In the second H site, H(18) is bonded in a single-bond geometry to one C(26) atom. In the third H site, H(20) is bonded in a single-bond geometry to one C(28) atom. In the fourth H site, H(22) is bonded in a single-bond geometry to one C(32) atom. In the fifth H site, H(24) is bonded in a single-bond geometry to one C(34) atom. In each ZnC4H4(NI)2 cluster, Zn(1) is bonded in a tetrahedral geometry to one N(1), one N(8), one I(1), and one I(2) atom. The Zn(1)-N(1) bond length is 2.05 Å. The Zn(1)-N(8) bond length is 2.06 Å. The Zn(1)-I(1) bond length is 2.56 Å. The Zn(1)-I(2) bond length is 2.54 Å. There are four inequivalent C sites. In the first C site, C(25) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(17) atom. The C(25)-N(8) bond length is 1.34 Å. The C(25)-H(17) bond length is 0.95 Å. In the second C site, C(27) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(19) atom. The C(27)-N(8) bond length is 1.34 Å. The C(27)-H(19) bond length is 0.95 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(3) atom. The C(3)-N(1) bond length is 1.34 Å. The C(3)-H(3) bond length is 0.95 Å. In the fourth C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.33 Å. The C(1)-H(1) bond length is 0.95 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(1), one C(1), and one C(3) atom. In the second N site, N(8) is bonded in a trigonal planar geometry to one Zn(1), one C(25), and one C(27) atom. There are four inequivalent H sites. In the first H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(17) is bonded in a single-bond geometry to one C(25) atom. In the third H site, H(19) is bonded in a single-bond geometry to one C(27) atom. In the fourth H site, H(1) is bonded in a single-bond geometry to one C(1) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in a single-bond geometry to one Zn(1) atom. In the second I site, I(2) is bonded in a single-bond geometry to one Zn(1) atom. Linkers: 16 n1ccc(cc1)C1=NC(=[N]=C([N]1)c1ccncc1)c1ccncc1. Metal clusters: 24 I[Zn]I. The MOF has largest included sphere 8.41 A, density 1.21 g/cm3, surface area 3326.28 m2/g, accessible volume 0.58 cm3/g

MUVLUM_clean

Zn2C28N2H14S3O15 crystallizes in the triclinic P-1 space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a tetrahedral geometry to one N(1), one O(1), one O(11), and one O(9) atom. The Zn(1)-N(1) bond length is 2.01 Å. The Zn(1)-O(1) bond length is 1.94 Å. The Zn(1)-O(11) bond length is 1.93 Å. The Zn(1)-O(9) bond length is 1.97 Å. In the second Zn site, Zn(2) is bonded in a trigonal bipyramidal geometry to one N(2), one O(10), one O(12), one O(2), and one O(5) atom. The Zn(2)-N(2) bond length is 2.01 Å. The Zn(2)-O(10) bond length is 1.95 Å. The Zn(2)-O(12) bond length is 2.14 Å. The Zn(2)-O(2) bond length is 1.96 Å. The Zn(2)-O(5) bond length is 2.08 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(3), one N(2), and one H(1) atom. The C(1)-C(3) bond length is 1.38 Å. The C(1)-N(2) bond length is 1.35 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a bent 120 degrees geometry to one C(4), one O(1), and one O(2) atom. The C(2)-C(4) bond length is 1.50 Å. The C(2)-O(1) bond length is 1.27 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(17), and one H(2) atom. The C(3)-C(17) bond length is 1.39 Å. The C(3)-H(2) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(11), one C(2), and one C(6) atom. The C(4)-C(11) bond length is 1.37 Å. The C(4)-C(6) bond length is 1.41 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(11), one C(14), and one C(9) atom. The C(5)-C(11) bond length is 1.42 Å. The C(5)-C(14) bond length is 1.43 Å. The C(5)-C(9) bond length is 1.42 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(4), one C(8), and one H(3) atom. The C(6)-C(8) bond length is 1.37 Å. The C(6)-H(3) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a single-bond geometry to one C(12), one C(9), and one H(4) atom. The C(7)-C(12) bond length is 1.37 Å. The C(7)-C(9) bond length is 1.42 Å. The C(7)-H(4) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(6), one C(9), and one S(1) atom. The C(8)-C(9) bond length is 1.43 Å. The C(8)-S(1) bond length is 1.78 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(8) atom. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(24), one C(25), and one C(28) atom. The C(10)-C(24) bond length is 1.50 Å. The C(10)-C(25) bond length is 1.42 Å. The C(10)-C(28) bond length is 1.36 Å. In the eleventh C site, C(11) is bonded in a single-bond geometry to one C(4), one C(5), 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 trigonal planar geometry to one C(13), one C(15), and one C(7) atom. The C(12)-C(13) bond length is 1.41 Å. The C(12)-C(15) bond length is 1.50 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 1.38 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(5), and one S(2) atom. The C(14)-S(2) bond length is 1.80 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(12), one O(10), and one O(9) atom. The C(15)-O(10) bond length is 1.25 Å. The C(15)-O(9) bond length is 1.27 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(7) atom. The C(16)-N(2) bond length is 1.34 Å. The C(16)-H(7) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a trigonal planar geometry to one C(18), one C(19), and one C(3) atom. The C(17)-C(18) bond length is 1.40 Å. The C(17)-C(19) bond length is 1.48 Å. In the eighteenth C site, C(18) is bonded in a single-bond geometry to one C(17) and one H(8,9) atom. The C(18)-H(8,9) 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(23) atom. The C(19)-C(20) bond length is 1.40 Å. The C(19)-C(23) bond length is 1.39 Å. In the twentieth C site, C(20) is bonded in a distorted single-bond geometry to one C(19) and one H(8,9) atom. The C(20)-H(8,9) bond length is 0.93 Å. In the twenty-first C site, C(21) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(10) atom. The C(21)-N(1) bond length is 1.35 Å. The C(21)-H(10) bond length is 0.93 Å. In the twenty-second C site, C(22) is bonded in a distorted trigonal planar geometry to one C(23), one N(1), and one H(11) atom. The C(22)-C(23) bond length is 1.38 Å. The C(22)-N(1) bond length is 1.34 Å. The C(22)-H(11) bond length is 0.93 Å. In the twenty-third C site, C(23) is bonded in a distorted single-bond geometry to one C(19), one C(22), and one H(12) atom. The C(23)-H(12) bond length is 0.93 Å. In the twenty-fourth C site, C(24) is bonded in a bent 120 degrees geometry to one C(10), one O(11), and one O(12) atom. The C(24)-O(11) bond length is 1.27 Å. The C(24)-O(12) bond length is 1.25 Å. In the twenty-fifth C site, C(25) is bonded in a distorted single-bond geometry to one C(10), one C(26), and one H(13) atom. The C(25)-C(26) bond length is 1.36 Å. The C(25)-H(13) bond length is 0.93 Å. In the twenty-sixth C site, C(26) is bonded in a trigonal planar geometry to one C(25), one C(27), and one S(3) atom. The C(26)-C(27) bond length is 1.42 Å. The C(26)-S(3) bond length is 1.79 Å. In the twenty-seventh C site, C(27) is bonded in a trigonal planar geometry to one C(26), one C(27), and one C(28) atom. The C(27)-C(27) bond length is 1.42 Å. The C(27)-C(28) bond length is 1.42 Å. In the twenty-eighth C site, C(28) is bonded in a single-bond geometry to one C(10), one C(27), and one H(14) atom. The C(28)-H(14) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(1), one C(21), and one C(22) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Zn(2), one C(1), and one C(16) atom. 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(3) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(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(16) atom. In the eighth H site, H(8,9) is bonded in a single-bond geometry to one C(18) atom. In the ninth H site, H(10) is bonded in a single-bond geometry to one C(21) atom. In the tenth H site, H(11) is bonded in a single-bond geometry to one C(22) atom. In the eleventh H site, H(12) is bonded in a single-bond geometry to one C(23) atom. In the twelfth H site, H(13) is bonded in a single-bond geometry to one C(25) atom. In the thirteenth H site, H(14) is bonded in a single-bond geometry to one C(28) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted trigonal non-coplanar geometry to one C(8), one O(3), one O(4), and one O(5) atom. The S(1)-O(3) bond length is 1.45 Å. The S(1)-O(4) bond length is 1.45 Å. The S(1)-O(5) bond length is 1.47 Å. In the second S site, S(2) is bonded in a distorted trigonal non-coplanar geometry to one C(14), one O(6), one O(7), and one O(8) atom. The S(2)-O(6) bond length is 1.46 Å. The S(2)-O(7) bond length is 1.45 Å. The S(2)-O(8) bond length is 1.45 Å. In the third S site, S(3) is bonded in a distorted trigonal non-coplanar geometry to one C(26), one O(13), one O(14), and one O(15) atom. The S(3)-O(13) bond length is 1.45 Å. The S(3)-O(14) bond length is 1.45 Å. The S(3)-O(15) bond length is 1.46 Å. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Zn(2) and one C(2) 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 single-bond geometry to one S(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Zn(2) and one S(1) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one S(2) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one S(2) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one S(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Zn(1) and one C(15) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(15) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(24) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Zn(2) and one C(24) atom. In the thirteenth O site, O(13) is bonded in a single-bond geometry to one S(3) atom. In the fourteenth O site, O(14) is bonded in a single-bond geometry to one S(3) atom. In the fifteenth O site, O(15) is bonded in a single-bond geometry to one S(3) atom. Linkers: 3 [O]C(=O)c1cc(S([O])([O])[O])c2cc(C([O])=O)cc(S([O])([O])[O])c2c1 ,2 c1cc(-c2ccncc2)ccn1. Metal clusters: 2 [O][S@](=O)O[Zn]12O[C]O[Zn](O[C]O1)O[C]O2. RCSR code: bey. The MOF has largest included sphere 8.40 A, density 1.09 g/cm3, surface area 3888.73 m2/g, accessible volume 0.48 cm3/g

NEDMEP_clean

Zn3P4(HO3)4 crystallizes in the monoclinic C2/c 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(3), and one O(4) atom to form ZnO4 tetrahedra that share corners with two equivalent P(1)HO3 tetrahedra and corners with two equivalent P(2)HO3 tetrahedra. The Zn(1)-O(1) bond length is 1.94 Å. The Zn(1)-O(2) bond length is 1.93 Å. The Zn(1)-O(3) bond length is 1.93 Å. The Zn(1)-O(4) bond length is 1.93 Å. In the second Zn site, Zn(2) is bonded to two equivalent O(5) and two equivalent O(6) atoms to form ZnO4 tetrahedra that share corners with two equivalent P(1)HO3 tetrahedra and corners with two equivalent P(2)HO3 tetrahedra. Both Zn(2)-O(5) bond lengths are 1.97 Å. Both Zn(2)-O(6) bond lengths are 1.91 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one H(1), one O(1), one O(2), and one O(5) atom to form distorted PHO3 tetrahedra that share a cornercorner with one Zn(2)O4 tetrahedra and corners with two equivalent Zn(1)O4 tetrahedra. The P(1)-H(1) bond length is 1.32 Å. The P(1)-O(1) bond length is 1.50 Å. The P(1)-O(2) bond length is 1.50 Å. The P(1)-O(5) bond length is 1.53 Å. In the second P site, P(2) is bonded to one H(2), one O(3), one O(4), and one O(6) atom to form distorted PHO3 tetrahedra that share a cornercorner with one Zn(2)O4 tetrahedra and corners with two equivalent Zn(1)O4 tetrahedra. The P(2)-H(2) bond length is 1.33 Å. The P(2)-O(3) bond length is 1.51 Å. The P(2)-O(4) bond length is 1.51 Å. The P(2)-O(6) bond length is 1.52 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one P(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one P(2) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Zn(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Zn(2) and one P(2) atom. Linkers: 16 [O][PH]([O])=O. Metal clusters: 12 [Zn]. The MOF has largest included sphere 4.85 A, density 1.69 g/cm3, surface area 3127.92 m2/g, accessible volume 0.38 cm3/g

FUYCAF_clean

Fe2C6(SO5)3(C2H)6 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight hexamethylbenzene molecules and four Fe2C6(SO5)3 clusters. In each Fe2C6(SO5)3 cluster, there are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted octahedral geometry to three equivalent O(1) and three equivalent O(2) atoms. All Fe(1)-O(1) bond lengths are 1.98 Å. All Fe(1)-O(2) bond lengths are 2.06 Å. In the second Fe site, Fe(2) is bonded in a 9-coordinate geometry to three equivalent O(2), three equivalent O(3), and three equivalent O(5) atoms. All Fe(2)-O(2) bond lengths are 2.14 Å. All Fe(2)-O(3) bond lengths are 2.09 Å. All Fe(2)-O(5) bond lengths are 2.26 Å. There are two inequivalent C sites. In the first C site, C(2) is bonded in a distorted single-bond geometry to one O(2) atom. The C(2)-O(2) bond length is 1.35 Å. In the second C site, C(1) is bonded in a distorted single-bond geometry to one O(1) atom. The C(1)-O(1) bond length is 1.36 Å. S(1) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(3), and two equivalent O(5) atoms. The S(1)-O(4) bond length is 1.45 Å. There is one shorter (1.29 Å) and one longer (1.70 Å) S(1)-O(3) bond length. There is one shorter (1.32 Å) and one longer (1.58 Å) S(1)-O(5) bond length. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Fe(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one Fe(2), and one C(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Fe(2), two equivalent S(1), and one O(5) atom. The O(3)-O(5) bond length is 1.01 Å. In the fourth O site, O(4) is bonded in a single-bond geometry to one S(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Fe(2), two equivalent S(1), and one O(3) atom. Linkers: 8 [O]c1cc2c3cc([O])c([O])cc3c3cc([O])c([O])cc3c2cc1[O] ,2 O=S1OO1.O=S1OO1.O=S1OO1.O=S1OO1.O=S1OO1.O=S1OO1 ,1 O=S1OO1.O=S1OO1.O=S1OO1.[O]S1([S]2([O])(S3([O])OO3)OO2)OO1. Metal clusters: 6 [C]1=[C]O[Fe]23(O1)(O[C]=[C]O2)O[C]=[C]O3.[O]O[Fe](O[O])O[O] ,1 O=S1OO1.O=S1OO1.O=S1OO1.O=S1OO1.[C]1=[C]O[Fe]23(O1)(O[C]=[C]O2)O[C]=[C]O3.[C]1=[C]O[Fe]23(O1)(O[C]=[C]O2)O[C]=[C]O3.[Fe].[Fe].[O]S1(S2([O])OO2)OO1. The MOF has largest included sphere 4.03 A, density 1.58 g/cm3, surface area 2730.48 m2/g, accessible volume 0.29 cm3/g

NUNNUH_clean

NiH8(C3O2)6 crystallizes in the tetragonal P4_12_12 space group. Ni(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(3) atoms. Both Ni(1)-O(1) bond lengths are 2.04 Å. Both Ni(1)-O(3) bond lengths are 2.07 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(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 1.40 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(8) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-C(8) 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), one C(5), and one H(2) atom. The C(4)-C(5) bond length is 1.40 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 1.39 Å. The C(5)-C(9) bond length is 1.50 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(1), one C(5), and one H(3) atom. The C(6)-H(3) bond length is 0.93 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 1.26 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.26 Å. The C(8)-O(4) bond length is 1.27 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(5), and one O(6) atom. The C(9)-O(5) bond length is 1.21 Å. The C(9)-O(6) bond length is 1.32 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a distorted single-bond geometry to one O(4) and one O(6) atom. The H(4)-O(4) bond length is 1.67 Å. The H(4)-O(6) bond length is 0.92 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(7) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(7) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one C(8) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(8) and one H(4) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one C(9) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one C(9) and one H(4) atom. Linkers: 8 [O]C(=O)c1cc(C([O])=O)cc(C(=O)O)c1. Metal clusters: 4 O=[C]O[Ni](O[C]=O)(O[C]=O)O[C]=O. RCSR code: dia. The MOF has largest included sphere 6.01 A, density 0.80 g/cm3, surface area 4771.89 m2/g, accessible volume 0.81 cm3/g

POMMAH_clean

Cu6In3C36N6H24O13I6 crystallizes in the hexagonal P6/mcc space group. Cu(1) is bonded in a 1-coordinate geometry to one N(1) and three equivalent I(1) atoms. The Cu(1)-N(1) bond length is 2.01 Å. There are a spread of Cu(1)-I(1) bond distances ranging from 2.62-2.71 Å. In(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing InO5 square pyramids. The In(1)-O(3) bond length is 2.04 Å. Both In(1)-O(1) bond lengths are 2.18 Å. Both In(1)-O(2) bond lengths are 2.16 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(1), and one O(2) atom. The C(1)-C(4) bond length is 1.47 Å. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.26 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(4), one N(1), and one H(1) atom. The C(2)-C(4) bond length is 1.45 Å. The C(2)-N(1) bond length is 1.37 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(6), one N(1), and one H(2) atom. The C(3)-C(6) bond length is 1.32 Å. The C(3)-N(1) bond length is 1.40 Å. The C(3)-H(2) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(1), one C(2), and one C(5) atom. The C(4)-C(5) bond length is 1.37 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4) 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(3) and one H(4) atom. The C(6)-H(4) bond length is 0.95 Å. N(1) 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(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 three inequivalent O sites. In the first O site, O(2) is bonded in a distorted bent 120 degrees geometry to one In(1) and one C(1) atom. In the second O site, O(3) is bonded in a trigonal planar geometry to three equivalent In(1) atoms. In the third O site, O(1) is bonded in a distorted bent 120 degrees geometry to one In(1) and one C(1) atom. I(1) is bonded in a 3-coordinate geometry to three equivalent Cu(1) atoms. Linkers: 24 [O]C(=O)c1cccnc1. Metal clusters: 4 O=[C]O[In](O[C]=O)O[In](O[C]=O)O[C]=O.O=[C]O[In]O[C]=O ,6 I[Cu@]12[Cu@]3(I)[Cu@@]1(I)[Cu@]23I. The MOF has largest included sphere 14.84 A, density 1.26 g/cm3, surface area 2584.33 m2/g, accessible volume 0.48 cm3/g

ZIJSAO_clean

TbH8(C2O)8(C7H4)4 is Indium-derived structured and crystallizes in the cubic I432 space group. The structure is zero-dimensional and consists of eight 1,3,5-tris[3,5-bis(prop-1-en-2-yl)phenyl]benzene molecules and twelve TbH8(C2O)8 clusters. In each TbH8(C2O)8 cluster, Tb(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. All Tb(1)-O(1) bond lengths are 2.37 Å. All Tb(1)-O(2) bond lengths are 2.36 Å. There are four inequivalent C sites. In the first C site, C(5) is bonded in a distorted single-bond geometry to one C(6) and one H(3,4) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-H(3,4) bond length is 0.93 Å. In the second 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 1.39 Å. The C(6)-C(9) bond length is 1.59 Å. In the third C site, C(7) is bonded in a distorted single-bond geometry to one C(6) and one H(3,4) atom. The C(7)-H(3,4) bond length is 0.93 Å. In the fourth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(1), and one O(2) atom. The C(9)-O(1) bond length is 1.43 Å. The C(9)-O(2) bond length is 1.16 Å. H(3,4) 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 L-shaped geometry to one Tb(1) and one C(9) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Tb(1) and one C(9) atom. Linkers: 8 [O]C(=O)c1ccc(-c2cc(-c3ccc(C([O])=O)cc3)cc(-c3cc(-c4cc(-c5ccc(C([O])=O)cc5)cc(-c5ccc(C([O])=O)cc5)c4)cc(-c4cc(-c5ccc(C([O])=O)cc5)cc(-c5ccc(C([O])=O)cc5)c4)c3)c2)cc1. Metal clusters: 12 [O][C]O[Tb]12(O[C][O])(O[C]O1)O[C]O2. RCSR code: soc. The MOF has largest included sphere 20.34 A, density 0.47 g/cm3, surface area 4338.36 m2/g, accessible volume 1.78 cm3/g

RASXEP01_clean

SmC5H(NO2)2 crystallizes in the tetragonal I4_1/a space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 6-coordinate geometry to one N(2), one N(3), one O(2), one O(3), one O(4), and one O(8) atom. The Sm(1)-N(2) bond length is 2.60 Å. The Sm(1)-N(3) bond length is 2.45 Å. The Sm(1)-O(2) bond length is 2.33 Å. The Sm(1)-O(3) bond length is 2.35 Å. The Sm(1)-O(4) bond length is 2.42 Å. The Sm(1)-O(8) bond length is 2.64 Å. In the second Sm site, Sm(2) is bonded in a 8-coordinate geometry to one N(1), one N(4), one O(1), one O(5), one O(6), one O(8), and two equivalent O(7) atoms. The Sm(2)-N(1) bond length is 2.54 Å. The Sm(2)-N(4) bond length is 2.52 Å. The Sm(2)-O(1) bond length is 2.41 Å. The Sm(2)-O(5) bond length is 2.47 Å. The Sm(2)-O(6) bond length is 2.36 Å. The Sm(2)-O(8) bond length is 2.71 Å. There is one shorter (2.52 Å) and one longer (2.54 Å) Sm(2)-O(7) bond length. There are ten 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 1.36 Å. The C(1)-N(2) bond length is 1.35 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one N(2) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(5) bond length is 1.46 Å. The C(2)-N(2) bond length is 1.37 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one N(1) atom. The C(3)-N(1) bond length is 1.36 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(4)-O(1) bond length is 1.26 Å. The C(4)-O(2) bond length is 1.28 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 1.29 Å. The C(5)-O(4) bond length is 1.25 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(2) atom. The C(6)-N(3) bond length is 1.35 Å. The C(6)-N(4) bond length is 1.34 Å. The C(6)-H(2) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(10), one C(8), and one N(3) atom. The C(7)-C(10) bond length is 1.49 Å. The C(7)-C(8) bond length is 1.40 Å. The C(7)-N(3) bond length is 1.38 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(7), one C(9), and one N(4) atom. The C(8)-C(9) bond length is 1.48 Å. The C(8)-N(4) bond length is 1.37 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(5), and one O(6) atom. The C(9)-O(5) bond length is 1.27 Å. The C(9)-O(6) bond length is 1.27 Å. In the tenth C site, C(10) is bonded in a bent 120 degrees geometry to one C(7), one O(7), and one O(8) atom. The C(10)-O(7) bond length is 1.26 Å. The C(10)-O(8) bond length is 1.27 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted water-like geometry to one Sm(2), one C(1), and one C(3) atom. In the second N site, N(2) is bonded in a distorted water-like geometry to one Sm(1), one C(1), and one C(2) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Sm(1), one C(6), and one C(7) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Sm(2), one C(6), and one C(8) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Sm(2) and one C(4) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Sm(1) and one C(4) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Sm(1) and one C(5) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Sm(1) and one C(5) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Sm(2) and one C(9) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Sm(2) and one C(9) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to two equivalent Sm(2) and one C(10) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Sm(1), one Sm(2), and one C(10) atom. Linkers: 8 [O]C(=O)[C]1N=CN=C1C([O])=O ,8 [O]C(=O)C1=C(C([O])=O)N=C[N]1. Metal clusters: 16 [Sm]. The MOF has largest included sphere 5.10 A, density 2.39 g/cm3, surface area 2064.93 m2/g, accessible volume 0.18 cm3/g

PUDSOX_clean

Gd2C42H18(SO6)3 crystallizes in the monoclinic C2/c space group. The structure consists of a Gd2C42H18(SO6)3 framework. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a 6-coordinate geometry to one O(12), one O(13), one O(14), one O(2), one O(6), and one O(8) atom. The Gd(1)-O(12) bond length is 2.45 Å. The Gd(1)-O(13) bond length is 2.44 Å. The Gd(1)-O(14) bond length is 2.49 Å. The Gd(1)-O(2) bond length is 2.30 Å. The Gd(1)-O(6) bond length is 2.35 Å. The Gd(1)-O(8) bond length is 2.33 Å. In the second Gd site, Gd(2) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(17), one O(18), one O(5), and one O(7) atom. The Gd(2)-O(1) bond length is 2.39 Å. The Gd(2)-O(11) bond length is 2.29 Å. The Gd(2)-O(17) bond length is 2.53 Å. The Gd(2)-O(18) bond length is 2.41 Å. The Gd(2)-O(5) bond length is 2.36 Å. The Gd(2)-O(7) bond length is 2.34 Å. There are forty-two inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.51 Å. The C(1)-O(1) bond length is 1.24 Å. The C(1)-O(2) bond length is 1.25 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-C(4) bond length is 1.39 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(5), and one H(1) atom. The C(3)-C(5) bond length is 1.39 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a 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 trigonal planar geometry to one C(3), one C(7), and one S(1) atom. The C(5)-C(7) bond length is 1.39 Å. The C(5)-S(1) bond length is 1.76 Å. In the sixth C site, C(6) is bonded in a single-bond geometry to one C(7) and one H(3) atom. The C(6)-C(7) bond length is 1.37 Å. The C(6)-H(3) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(5), one C(6), and one C(8) atom. The C(7)-C(8) bond length is 1.47 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(10), one C(7), and one C(9) atom. The C(8)-C(10) bond length is 1.38 Å. The C(8)-C(9) bond length is 1.39 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(11), one C(8), and one S(1) atom. The C(9)-C(11) bond length is 1.37 Å. The C(9)-S(1) bond length is 1.77 Å. In the tenth C site, C(10) is bonded in a single-bond geometry to one C(8) 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(13), one C(9), and one H(5) atom. The C(11)-C(13) bond length is 1.38 Å. The C(11)-H(5) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(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(11), one C(12), and one C(14) atom. The C(13)-C(14) bond length is 1.50 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(13), 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 1.24 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(16), one O(7), and one O(8) atom. The C(15)-C(16) bond length is 1.50 Å. The C(15)-O(7) bond length is 1.25 Å. The C(15)-O(8) bond length is 1.24 Å. In the sixteenth C site, C(16) is bonded in a trigonal planar geometry to one C(15), one C(17), and one C(18) atom. The C(16)-C(17) bond length is 1.37 Å. The C(16)-C(18) bond length is 1.38 Å. In the seventeenth C site, C(17) is bonded in a distorted single-bond geometry to one C(16), one C(19), and one H(7) atom. The C(17)-C(19) bond length is 1.37 Å. The C(17)-H(7) bond length is 0.93 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(16), one C(20), and one H(8) atom. The C(18)-C(20) bond length is 1.36 Å. The C(18)-H(8) bond length is 0.93 Å. In the nineteenth C site, C(19) is bonded in a distorted trigonal planar geometry to one C(17), one C(21), and one H(9) atom. The C(19)-C(21) bond length is 1.38 Å. The C(19)-H(9) bond length is 0.93 Å. In the twentieth C site, C(20) is bonded in a trigonal planar geometry to one C(18), one C(21), and one S(2) atom. The C(20)-C(21) bond length is 1.37 Å. The C(20)-S(2) bond length is 1.78 Å. In the twenty-first C site, C(21) is bonded in a trigonal planar geometry to one C(19), one C(20), and one C(22) atom. The C(21)-C(22) bond length is 1.49 Å. In the twenty-second C site, C(22) is bonded in a trigonal planar geometry to one C(21), one C(23), and one C(24) atom. The C(22)-C(23) bond length is 1.36 Å. The C(22)-C(24) bond length is 1.39 Å. In the twenty-third C site, C(23) is bonded in a distorted single-bond geometry to one C(22) and one H(10) atom. 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(22), one C(26), and one S(2) atom. The C(24)-C(26) bond length is 1.38 Å. The C(24)-S(2) bond length is 1.76 Å. In the twenty-fifth C site, C(25) is bonded in a distorted single-bond geometry to one C(27) and one H(11) atom. The C(25)-C(27) bond length is 1.39 Å. The C(25)-H(11) bond length is 0.93 Å. In the twenty-sixth C site, C(26) is bonded in a distorted single-bond geometry to one C(24), one C(27), and one H(12) atom. The C(26)-C(27) bond length is 1.37 Å. The C(26)-H(12) bond length is 0.93 Å. In the twenty-seventh C site, C(27) is bonded in a trigonal planar geometry to one C(25), one C(26), and one C(28) atom. The C(27)-C(28) bond length is 1.51 Å. In the twenty-eighth C site, C(28) is bonded in a bent 120 degrees geometry to one C(27), one O(11), and one O(12) atom. The C(28)-O(11) bond length is 1.25 Å. The C(28)-O(12) bond length is 1.24 Å. In the twenty-ninth C site, C(29) is bonded in a distorted bent 120 degrees geometry to one C(30), one O(13), and one O(14) atom. The C(29)-C(30) bond length is 1.50 Å. The C(29)-O(13) bond length is 1.27 Å. The C(29)-O(14) bond length is 1.25 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(32) atom. The C(30)-C(31) bond length is 1.38 Å. The C(30)-C(32) bond length is 1.38 Å. In the thirty-first C site, C(31) is bonded in a distorted single-bond geometry to one C(30), one C(33), and one H(13) atom. The C(31)-C(33) bond length is 1.37 Å. The C(31)-H(13) bond length is 0.93 Å. In the thirty-second C site, C(32) is bonded in a distorted single-bond geometry to one C(30) and one H(14) atom. The C(32)-H(14) bond length is 0.93 Å. In the thirty-third C site, C(33) is bonded in a trigonal planar geometry to one C(31), one C(35), and one S(3) atom. The C(33)-C(35) bond length is 1.38 Å. The C(33)-S(3) bond length is 1.78 Å. In the thirty-fourth C site, C(34) is bonded in a single-bond geometry to one C(35) and one H(15) atom. The C(34)-C(35) bond length is 1.38 Å. The C(34)-H(15) bond length is 0.93 Å. In the thirty-fifth C site, C(35) is bonded in a trigonal planar geometry to one C(33), one C(34), and one C(36) atom. The C(35)-C(36) bond length is 1.48 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(38) atom. The C(36)-C(37) bond length is 1.39 Å. The C(36)-C(38) bond length is 1.40 Å. In the thirty-seventh C site, C(37) is bonded in a trigonal planar geometry to one C(36), one C(39), and one S(3) atom. The C(37)-C(39) bond length is 1.36 Å. The C(37)-S(3) bond length is 1.77 Å. In the thirty-eighth C site, C(38) is bonded in a distorted single-bond geometry to one C(36) and one H(16) atom. The C(38)-H(16) bond length is 0.93 Å. In the thirty-ninth C site, C(39) is bonded in a distorted single-bond geometry to one C(37), one C(41), and one H(17) atom. The C(39)-C(41) bond length is 1.39 Å. The C(39)-H(17) bond length is 0.93 Å. In the fortieth C site, C(40) is bonded in a distorted single-bond geometry to one C(41) and one H(18) atom. The C(40)-C(41) bond length is 1.40 Å. The C(40)-H(18) bond length is 0.93 Å. In the forty-first C site, C(41) is bonded in a trigonal planar geometry to one C(39), one C(40), and one C(42) atom. The C(41)-C(42) bond length is 1.49 Å. In the forty-second C site, C(42) is bonded in a distorted bent 120 degrees geometry to one C(41), one O(17), and one O(18) atom. The C(42)-O(17) bond length is 1.26 Å. The C(42)-O(18) bond length is 1.26 Å. There are eighteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(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(12) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(17) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(18) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(19) 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 single-bond geometry to one C(31) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(32) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(34) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(38) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(39) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(40) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted bent 120 degrees geometry to one C(5), one C(9), one O(3), and one O(4) atom. The S(1)-O(3) bond length is 1.44 Å. The S(1)-O(4) bond length is 1.43 Å. In the second S site, S(2) is bonded in a distorted bent 120 degrees geometry to one C(20), one C(24), one O(10), and one O(9) atom. The S(2)-O(10) bond length is 1.43 Å. The S(2)-O(9) bond length is 1.45 Å. In the third S site, S(3) is bonded in a distorted bent 120 degrees geometry to one C(33), one C(37), one O(15), and one O(16) atom. The S(3)-O(15) bond length is 1.43 Å. The S(3)-O(16) bond length is 1.44 Å. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Gd(2) and one C(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Gd(1) and one C(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 single-bond geometry to one S(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Gd(2) and one C(14) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Gd(1) and one C(14) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Gd(2) and one C(15) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Gd(1) and one C(15) atom. In the ninth O site, O(18) is bonded in a distorted L-shaped geometry to one Gd(2) and one C(42) atom. In the tenth O site, O(9) is bonded in a single-bond geometry to one S(2) atom. In the eleventh O site, O(10) is bonded in a single-bond geometry to one S(2) atom. In the twelfth O site, O(11) is bonded in a distorted linear geometry to one Gd(2) and one C(28) atom. In the thirteenth O site, O(12) is bonded in a distorted water-like geometry to one Gd(1) and one C(28) atom. In the fourteenth O site, O(13) is bonded in an L-shaped geometry to one Gd(1) and one C(29) atom. In the fifteenth O site, O(14) is bonded in a distorted L-shaped geometry to one Gd(1) and one C(29) atom. In the sixteenth O site, O(15) is bonded in a single-bond geometry to one S(3) atom. In the seventeenth O site, O(16) is bonded in a single-bond geometry to one S(3) atom. In the eighteenth O site, O(17) is bonded in a distorted single-bond geometry to one Gd(2) and one C(42) atom. Linkers: 12 [O]C(=O)c1ccc2c(c1)S(=O)(=O)c1cc(C([O])=O)ccc1-2. Metal clusters: 4 [C]1O[Gd]234(O1)O[C]O[Gd]1(O[C]O1)(O[C]O2)(O[C]O3)O[C]O4. RCSR code: sxb. The MOF has largest included sphere 7.03 A, density 1.04 g/cm3, surface area 3558.43 m2/g, accessible volume 0.61 cm3/g

OGIBOV_clean

Ga5P5(O5F)4 crystallizes in the orthorhombic Pccn space group. There are three inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one O(4), one O(7), one O(8), one O(9), one F(1), and one F(2) atom to form GaO4F2 octahedra that share a cornercorner with one Ga(3)O4F2 octahedra, a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and a cornercorner with one Ga(2)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles are 48°. The Ga(1)-O(4) bond length is 1.98 Å. The Ga(1)-O(7) bond length is 1.87 Å. The Ga(1)-O(8) bond length is 1.96 Å. The Ga(1)-O(9) bond length is 1.92 Å. The Ga(1)-F(1) bond length is 1.93 Å. The Ga(1)-F(2) bond length is 2.03 Å. In the second Ga site, Ga(2) is bonded to one O(10), one O(3), one O(5), one O(6), and one F(1) atom to form GaO4F trigonal bipyramids that share a cornercorner with one Ga(1)O4F2 octahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. The Ga(2)-O(10) bond length is 1.93 Å. The Ga(2)-O(3) bond length is 1.83 Å. The Ga(2)-O(5) bond length is 1.86 Å. The Ga(2)-O(6) bond length is 1.87 Å. The Ga(2)-F(1) bond length is 2.01 Å. In the third Ga site, Ga(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(2) atoms to form GaO4F2 octahedra that share corners with two equivalent Ga(1)O4F2 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. Both Ga(3)-O(1) bond lengths are 1.97 Å. Both Ga(3)-O(2) bond lengths are 1.91 Å. Both Ga(3)-F(2) bond lengths are 1.99 Å. There are three inequivalent P sites. In the first P site, P(3) is bonded to two equivalent O(5) and two equivalent O(9) atoms to form PO4 tetrahedra that share corners with two equivalent Ga(1)O4F2 octahedra and corners with two equivalent Ga(2)O4F trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. Both P(3)-O(5) bond lengths are 1.55 Å. Both P(3)-O(9) bond lengths are 1.52 Å. In the second P site, P(1) is bonded to one O(10), one O(2), one O(3), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Ga(1)O4F2 octahedra, a cornercorner with one Ga(3)O4F2 octahedra, and corners with two equivalent Ga(2)O4F trigonal bipyramids. The corner-sharing octahedral tilt angles range from 36-46°. The P(1)-O(10) bond length is 1.55 Å. The P(1)-O(2) bond length is 1.51 Å. The P(1)-O(3) bond length is 1.54 Å. The P(1)-O(7) bond length is 1.52 Å. In the third P site, P(2) is bonded to one O(1), one O(4), one O(6), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Ga(3)O4F2 octahedra, corners with two equivalent Ga(1)O4F2 octahedra, and a cornercorner with one Ga(2)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 48-55°. The P(2)-O(1) bond length is 1.53 Å. The P(2)-O(4) bond length is 1.55 Å. The P(2)-O(6) bond length is 1.55 Å. The P(2)-O(8) bond length is 1.52 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 Ga(3) and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ga(3) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ga(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Ga(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ga(2) and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Ga(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Ga(1) and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Ga(1) and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Ga(1) and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Ga(2) and one P(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Ga(1) and one Ga(2) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Ga(1) and one Ga(3) atom. Linkers: 20 [O]P([O])([O])=O. Metal clusters: 20 [Ga]. The MOF has largest included sphere 4.30 A, density 2.43 g/cm3, surface area 1909.53 m2/g, accessible volume 0.20 cm3/g

IBOTIC_clean

LaC28H24(NO)8(C3H2)4 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 and four LaC28H24(NO)8 clusters. In each LaC28H24(NO)8 cluster, La(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. The La(1)-O(1) bond length is 2.53 Å. The La(1)-O(2) bond length is 2.48 Å. The La(1)-O(3) bond length is 2.50 Å. The La(1)-O(4) bond length is 2.51 Å. The La(1)-O(5) bond length is 2.50 Å. The La(1)-O(6) bond length is 2.44 Å. The La(1)-O(7) bond length is 2.47 Å. The La(1)-O(8) bond length is 2.50 Å. There are twenty-eight inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.33 Å. The C(1)-H(1) bond length is 0.95 Å. In the second C site, C(3) is bonded in a trigonal planar geometry to one C(13), one C(2), and one C(4) atom. The C(3)-C(13) bond length is 1.49 Å. The C(3)-C(2) bond length is 1.38 Å. The C(3)-C(4) bond length is 1.39 Å. In the third C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one H(3) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-H(3) bond length is 0.95 Å. In the fourth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one N(1), and one H(4) atom. The C(5)-N(1) bond length is 1.35 Å. The C(5)-H(4) bond length is 0.95 Å. In the fifth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(5) atom. The C(6)-N(2) bond length is 1.34 Å. The C(6)-H(5) bond length is 0.95 Å. In the sixth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(8) atom. The C(10)-N(2) bond length is 1.34 Å. The C(10)-H(8) bond length is 0.95 Å. In the seventh C site, C(12) is bonded in a distorted single-bond geometry to one C(13) and one H(10) atom. The C(12)-C(13) bond length is 1.39 Å. The C(12)-H(10) bond length is 0.95 Å. In the eighth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(3) atom. The C(13)-C(14) bond length is 1.40 Å. In the ninth C site, C(14) is bonded in a distorted single-bond geometry to one C(13) and one H(11) atom. The C(14)-H(11) bond length is 0.95 Å. In the tenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(13) atom. The C(16)-N(4) bond length is 1.34 Å. The C(16)-H(13) bond length is 0.95 Å. In the eleventh C site, C(20) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(16) atom. The C(20)-N(4) bond length is 1.33 Å. The C(20)-H(16) bond length is 0.95 Å. In the twelfth C site, C(21) is bonded in a distorted trigonal planar geometry to one C(22), one N(5), and one H(17) atom. The C(21)-C(22) bond length is 1.39 Å. The C(21)-N(5) bond length is 1.34 Å. The C(21)-H(17) bond length is 0.95 Å. In the thirteenth C site, C(22) is bonded in a distorted single-bond geometry to one C(21), one C(23), and one H(18) atom. The C(22)-C(23) bond length is 1.38 Å. The C(22)-H(18) bond length is 0.95 Å. In the fourteenth C site, C(25) is bonded in a distorted trigonal planar geometry to one C(24), one N(5), and one H(20) atom. The C(25)-C(24) bond length is 1.38 Å. The C(25)-N(5) bond length is 1.33 Å. The C(25)-H(20) bond length is 0.95 Å. In the fifteenth C site, C(26) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(21) atom. The C(26)-N(6) bond length is 1.34 Å. The C(26)-H(21) bond length is 0.95 Å. In the sixteenth C site, C(24) is bonded in a distorted single-bond geometry to one C(23), one C(25), and one H(19) atom. The C(24)-C(23) bond length is 1.38 Å. The C(24)-H(19) bond length is 0.95 Å. In the seventeenth C site, C(30) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(24) atom. The C(30)-N(6) bond length is 1.35 Å. The C(30)-H(24) bond length is 0.95 Å. In the eighteenth C site, C(31) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(25) atom. The C(31)-N(7) bond length is 1.36 Å. The C(31)-H(25) bond length is 0.95 Å. In the nineteenth C site, C(35) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(28) atom. The C(35)-N(7) bond length is 1.33 Å. The C(35)-H(28) bond length is 0.95 Å. In the twentieth C site, C(36) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(29) atom. The C(36)-N(8) bond length is 1.34 Å. The C(36)-H(29) bond length is 0.95 Å. In the twenty-first C site, C(40) is bonded in a distorted bent 120 degrees geometry to one N(8) and one H(32) atom. The C(40)-N(8) bond length is 1.34 Å. The C(40)-H(32) bond length is 0.95 Å. In the twenty-second C site, C(23) is bonded in a trigonal planar geometry to one C(22), one C(24), and one C(33) atom. The C(23)-C(33) bond length is 1.49 Å. In the twenty-third C site, C(32) is bonded in a distorted single-bond geometry to one C(33) and one H(26) atom. The C(32)-C(33) bond length is 1.39 Å. The C(32)-H(26) bond length is 0.95 Å. In the twenty-fourth C site, C(33) is bonded in a trigonal planar geometry to one C(23), one C(32), and one C(34) atom. The C(33)-C(34) bond length is 1.39 Å. In the twenty-fifth C site, C(34) is bonded in a distorted single-bond geometry to one C(33) and one H(7,27) atom. The C(34)-H(7,27) bond length is 0.95 Å. In the twenty-sixth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(9,12) atom. The C(11)-N(3) bond length is 1.34 Å. The C(11)-H(9,12) bond length is 0.95 Å. In the twenty-seventh C site, C(15) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(9,12) atom. The C(15)-N(3) bond length is 1.34 Å. The C(15)-H(9,12) bond length is 0.95 Å. In the twenty-eighth C site, C(2) is bonded in a distorted single-bond geometry to one C(3) and one H(2) atom. The C(2)-H(2) bond length is 0.95 Å. There are eight inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one C(1), one C(5), and one O(1) atom. The N(1)-O(1) bond length is 1.34 Å. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(10), one C(6), and one O(2) atom. The N(2)-O(2) bond length is 1.34 Å. In the third N site, N(5) is bonded in a trigonal planar geometry to one C(21), one C(25), and one O(5) atom. The N(5)-O(5) bond length is 1.33 Å. In the fourth N site, N(6) is bonded in a trigonal planar geometry to one C(26), one C(30), and one O(6) atom. The N(6)-O(6) bond length is 1.33 Å. In the fifth N site, N(7) is bonded in a trigonal planar geometry to one C(31), one C(35), and one O(7) atom. The N(7)-O(7) bond length is 1.33 Å. In the sixth N site, N(8) is bonded in a trigonal planar geometry to one C(36), one C(40), and one O(8) atom. The N(8)-O(8) bond length is 1.34 Å. In the seventh N site, N(3) is bonded in a trigonal planar geometry to one C(11), one C(15), and one O(3) atom. The N(3)-O(3) bond length is 1.32 Å. In the eighth N site, N(4) is bonded in a trigonal planar geometry to one C(16), one C(20), and one O(4) atom. The N(4)-O(4) bond length is 1.33 Å. There are twenty-three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(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(8) is bonded in a single-bond geometry to one C(10) atom. In the sixth H site, H(10) is bonded in a single-bond geometry to one C(12) atom. In the seventh H site, H(17) is bonded in a single-bond geometry to one C(21) atom. In the eighth H site, H(18) is bonded in a single-bond geometry to one C(22) atom. In the ninth H site, H(19) is bonded in a single-bond geometry to one C(24) atom. In the tenth H site, H(20) is bonded in a single-bond geometry to one C(25) atom. In the eleventh H site, H(21) is bonded in a single-bond geometry to one C(26) atom. In the twelfth H site, H(24) is bonded in a single-bond geometry to one C(30) atom. In the thirteenth H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fourteenth H site, H(25) is bonded in a single-bond geometry to one C(31) atom. In the fifteenth H site, H(28) is bonded in a single-bond geometry to one C(35) atom. In the sixteenth H site, H(29) is bonded in a single-bond geometry to one C(36) atom. In the seventeenth H site, H(32) is bonded in a single-bond geometry to one C(40) atom. In the eighteenth H site, H(7,27) is bonded in a single-bond geometry to one C(9) atom. The H(7,27)-C(9) bond length is 0.95 Å. In the nineteenth H site, H(9,12) is bonded in a single-bond geometry to one C(11) atom. In the twentieth H site, H(11) is bonded in a single-bond geometry to one C(14) atom. In the twenty-first H site, H(13) is bonded in a single-bond geometry to one C(16) atom. In the twenty-second H site, H(26) is bonded in a single-bond geometry to one C(32) atom. In the twenty-third H site, H(16) is bonded in a single-bond geometry to one C(20) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one La(1) and one N(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one La(1) and one N(2) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one La(1) and one N(3) atom. In the fourth O site, O(5) is bonded in a bent 120 degrees geometry to one La(1) and one N(5) atom. In the fifth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one La(1) and one N(6) atom. In the sixth O site, O(7) is bonded in a distorted bent 150 degrees geometry to one La(1) and one N(7) atom. In the seventh O site, O(8) is bonded in a distorted bent 120 degrees geometry to one La(1) and one N(8) atom. In the eighth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one La(1) and one N(4) atom. Linkers: 8 [O-][n+]1ccc(-c2cc[n+]([O-])cc2)cc1. Metal clusters: 4 [O][La]([O])([O])([O])([O])([O])([O])[O]. RCSR code: hcb. The MOF has largest included sphere 6.32 A, density 0.89 g/cm3, surface area 4441.67 m2/g, accessible volume 0.70 cm3/g

XAPCUN_clean

ZnC4H4(NI)2(C4NH2)2 is Indium-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of sixteen C4NH2 clusters and twenty-four ZnC4H4(NI)2 clusters. In eight of the C4NH2 clusters, there are twelve inequivalent C sites. In the first C site, C(2) is bonded in a distorted single-bond geometry to one C(3) and one H(2) atom. The C(2)-C(3) bond length is 1.37 Å. The C(2)-H(2) bond length is 0.95 Å. In the second C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(6) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-C(6) bond length is 1.49 Å. In the third C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one H(3) atom. The C(4)-H(3) bond length is 0.95 Å. In the fourth C site, C(6) is bonded in a trigonal planar geometry to one C(3), one N(2), and one N(4) atom. The C(6)-N(2) bond length is 1.33 Å. The C(6)-N(4) bond length is 1.34 Å. In the fifth C site, C(7) is bonded in a distorted trigonal planar geometry to one C(9), one N(2), and one N(3) atom. The C(7)-C(9) bond length is 1.49 Å. The C(7)-N(2) bond length is 1.34 Å. The C(7)-N(3) bond length is 1.34 Å. In the sixth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(14), one N(3), and one N(4) atom. The C(8)-C(14) bond length is 1.48 Å. The C(8)-N(3) bond length is 1.33 Å. The C(8)-N(4) bond length is 1.34 Å. In the seventh C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(13), and one C(7) atom. The C(9)-C(10) bond length is 1.38 Å. The C(9)-C(13) bond length is 1.37 Å. In the eighth C site, C(10) is bonded in a distorted single-bond geometry to one C(9) and one H(5,15) atom. The C(10)-H(5,15) bond length is 0.95 Å. In the ninth C site, C(13) is bonded in a distorted single-bond geometry to one C(9) and one H(8) atom. The C(13)-H(8) bond length is 0.95 Å. In the tenth C site, C(14) is bonded in a trigonal planar geometry to one C(15), one C(18), and one C(8) atom. The C(14)-C(15) bond length is 1.39 Å. The C(14)-C(18) bond length is 1.39 Å. In the eleventh C site, C(15) is bonded in a distorted single-bond geometry to one C(14) and one H(9) atom. The C(15)-H(9) bond length is 0.95 Å. In the twelfth C site, C(18) is bonded in a distorted single-bond geometry to one C(14) and one H(12) atom. The C(18)-H(12) bond length is 0.95 Å. There are three inequivalent N sites. In the first N site, N(2) is bonded in a bent 120 degrees geometry to one C(6) and one C(7) atom. In the second N site, N(3) is bonded in a bent 120 degrees geometry to one C(7) and one C(8) atom. In the third N site, N(4) is bonded in a bent 120 degrees geometry to one C(6) and one C(8) atom. There are six inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(5,15) 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(13) atom. In the fifth H site, H(9) is bonded in a single-bond geometry to one C(15) atom. In the sixth H site, H(12) is bonded in a single-bond geometry to one C(18) atom. In eight of the C4NH2 clusters, there are twelve inequivalent C sites. In the first C site, C(20) is bonded in a distorted single-bond geometry to one C(21) and one H(14) atom. The C(20)-C(21) bond length is 1.39 Å. The C(20)-H(14) bond length is 0.95 Å. In the second C site, C(21) is bonded in a trigonal planar geometry to one C(20), one C(22), and one C(24) atom. The C(21)-C(22) bond length is 1.38 Å. The C(21)-C(24) bond length is 1.49 Å. In the third C site, C(22) is bonded in a distorted single-bond geometry to one C(21) and one H(5,15) atom. The C(22)-H(5,15) bond length is 0.95 Å. In the fourth C site, C(24) is bonded in a distorted trigonal planar geometry to one C(21), one N(10), and one N(8) atom. The C(24)-N(10) bond length is 1.34 Å. The C(24)-N(8) bond length is 1.34 Å. In the fifth C site, C(25) is bonded in a distorted trigonal planar geometry to one C(27), one N(8), and one N(9) atom. The C(25)-C(27) bond length is 1.48 Å. The C(25)-N(8) bond length is 1.35 Å. The C(25)-N(9) bond length is 1.34 Å. In the sixth C site, C(26) is bonded in a distorted trigonal planar geometry to one C(32), one N(10), and one N(9) atom. The C(26)-C(32) bond length is 1.47 Å. The C(26)-N(10) bond length is 1.34 Å. The C(26)-N(9) bond length is 1.34 Å. In the seventh C site, C(27) is bonded in a trigonal planar geometry to one C(25), one C(28), and one C(31) atom. The C(27)-C(28) bond length is 1.40 Å. The C(27)-C(31) bond length is 1.39 Å. In the eighth C site, C(28) is bonded in a distorted single-bond geometry to one C(27) and one H(17) atom. The C(28)-H(17) bond length is 0.95 Å. In the ninth C site, C(31) is bonded in a distorted single-bond geometry to one C(27) and one H(20) atom. The C(31)-H(20) bond length is 0.95 Å. In the tenth C site, C(32) is bonded in a trigonal planar geometry to one C(26), one C(33), and one C(36) atom. The C(32)-C(33) bond length is 1.39 Å. The C(32)-C(36) bond length is 1.40 Å. In the eleventh C site, C(33) is bonded in a distorted single-bond geometry to one C(32) and one H(21) atom. The C(33)-H(21) bond length is 0.95 Å. In the twelfth C site, C(36) is bonded in a distorted single-bond geometry to one C(32) and one H(24) atom. The C(36)-H(24) bond length is 0.95 Å. There are three inequivalent N sites. In the first N site, N(8) is bonded in a bent 120 degrees geometry to one C(24) and one C(25) atom. In the second N site, N(9) is bonded in a bent 120 degrees geometry to one C(25) and one C(26) atom. In the third N site, N(10) is bonded in a bent 120 degrees geometry to one C(24) and one C(26) atom. There are six inequivalent H sites. In the first H site, H(5,15) is bonded in a single-bond geometry to one C(10) atom. In the second H site, H(14) is bonded in a single-bond geometry to one C(20) atom. In the third H site, H(17) is bonded in a single-bond geometry to one C(28) atom. In the fourth H site, H(20) is bonded in a single-bond geometry to one C(31) atom. In the fifth H site, H(21) is bonded in a single-bond geometry to one C(33) atom. In the sixth H site, H(24) is bonded in a single-bond geometry to one C(36) atom. In each ZnC4H4(NI)2 cluster, Zn(1) is bonded in a distorted tetrahedral geometry to one N(1), one N(12), one I(1), and one I(2) atom. The Zn(1)-N(1) bond length is 2.07 Å. The Zn(1)-N(12) bond length is 2.08 Å. The Zn(1)-I(1) bond length is 2.54 Å. The Zn(1)-I(2) bond length is 2.55 Å. There are four inequivalent C sites. In the first C site, C(34) is bonded in a distorted bent 120 degrees geometry to one N(12) and one H(22) atom. The C(34)-N(12) bond length is 1.35 Å. The C(34)-H(22) bond length is 0.95 Å. In the second C site, C(35) is bonded in a distorted bent 120 degrees geometry to one N(12) and one H(23) atom. The C(35)-N(12) bond length is 1.35 Å. The C(35)-H(23) bond length is 0.95 Å. In the third C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(5)-N(1) bond length is 1.35 Å. The C(5)-H(4) bond length is 0.95 Å. In the fourth C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.34 Å. The C(1)-H(1) bond length is 0.95 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(1), one C(1), and one C(5) atom. In the second N site, N(12) is bonded in a trigonal planar geometry to one Zn(1), one C(34), and one C(35) atom. There are four inequivalent H sites. In the first H site, H(22) is bonded in a single-bond geometry to one C(34) atom. In the second H site, H(23) is bonded in a single-bond geometry to one C(35) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(1) is bonded in a single-bond geometry to one C(1) atom. There are two inequivalent I sites. In the first I site, I(1) is bonded in a single-bond geometry to one Zn(1) atom. In the second I site, I(2) is bonded in a single-bond geometry to one Zn(1) atom. Linkers: 16 n1ccc(cc1)C1=NC(=[N]=C([N]1)c1ccncc1)c1ccncc1. Metal clusters: 24 I[Zn]I. The MOF has largest included sphere 8.27 A, density 1.21 g/cm3, surface area 3310.33 m2/g, accessible volume 0.45 cm3/g

IWEVAJ_clean

Cu7C48(NO4)6 crystallizes in the tetragonal I4/mmm space group. There are five inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square pyramidal geometry to one Cu(2) and four equivalent O(1) atoms. The Cu(1)-Cu(2) bond length is 2.65 Å. All Cu(1)-O(1) bond lengths are 1.95 Å. In the second Cu site, Cu(2) is bonded in a distorted square co-planar geometry to one Cu(1) and four equivalent O(3) atoms. All Cu(2)-O(3) bond lengths are 1.93 Å. In the third Cu site, Cu(3) is bonded in a distorted square co-planar geometry to one Cu(4), two equivalent O(5), and two equivalent O(6) atoms. The Cu(3)-Cu(4) bond length is 2.64 Å. Both Cu(3)-O(5) bond lengths are 1.96 Å. Both Cu(3)-O(6) bond lengths are 1.97 Å. In the fourth Cu site, Cu(4) is bonded in a square pyramidal geometry to one Cu(3), two equivalent O(2), and two equivalent O(4) atoms. Both Cu(4)-O(2) bond lengths are 1.97 Å. Both Cu(4)-O(4) bond lengths are 1.97 Å. In the fifth Cu site, Cu(5) is bonded in a linear geometry to two equivalent N(2) atoms. Both Cu(5)-N(2) bond lengths are 2.00 Å. There are thirteen inequivalent C sites. In the first C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(1), and one O(3) atom. The C(2)-C(9) bond length is 1.54 Å. The C(2)-O(1) bond length is 1.26 Å. The C(2)-O(3) bond length is 1.23 Å. In the second C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(4), and one O(5) atom. The C(3)-C(11) bond length is 1.55 Å. The C(3)-O(4) bond length is 1.24 Å. The C(3)-O(5) bond length is 1.26 Å. In the third C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(2), and one O(6) atom. The C(1)-C(7) bond length is 1.53 Å. The C(1)-O(2) bond length is 1.24 Å. The C(1)-O(6) bond length is 1.22 Å. In the fourth C site, C(4) is bonded in a bent 120 degrees geometry to one C(11) and one C(13) atom. The C(4)-C(11) bond length is 1.39 Å. The C(4)-C(13) bond length is 1.38 Å. In the fifth C site, C(5) is bonded in a bent 120 degrees geometry to one C(7) and one C(9) atom. The C(5)-C(7) bond length is 1.39 Å. The C(5)-C(9) bond length is 1.43 Å. In the sixth C site, C(6) is bonded in a bent 120 degrees geometry to one C(10) and one C(9) atom. The C(6)-C(10) bond length is 1.43 Å. The C(6)-C(9) bond length is 1.41 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(1), one C(5), and one C(8) atom. The C(7)-C(8) bond length is 1.50 Å. In the eighth C site, C(9) is bonded in a trigonal planar geometry to one C(2), one C(5), and one C(6) atom. In the ninth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(6), one C(8), and one N(1) atom. The C(10)-C(8) bond length is 1.40 Å. The C(10)-N(1) bond length is 1.50 Å. In the tenth C site, C(11) is bonded in a trigonal planar geometry to one C(12), one C(3), and one C(4) atom. The C(11)-C(12) bond length is 1.41 Å. In the eleventh C site, C(8) is bonded in a bent 120 degrees geometry to one C(10) and one C(7) atom. In the twelfth C site, C(12) is bonded in a bent 120 degrees geometry to two equivalent C(11) atoms. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to two equivalent C(4) and one N(2) atom. The C(13)-N(2) bond length is 1.47 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a single-bond geometry to one C(10) atom. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one Cu(5) and one C(13) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Cu(1) and one C(2) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Cu(4) and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Cu(2) and one C(2) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Cu(4) and one C(3) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Cu(3) and one C(3) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Cu(3) and one C(1) atom. Linkers: 48 [N]c1[c]c(C([O])=O)[c]c(C([O])=O)[c]1. Metal clusters: 24 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4 ,8 [Cu]. The MOF has largest included sphere 13.75 A, density 0.64 g/cm3, surface area 3661.45 m2/g, accessible volume 1.14 cm3/g

RUHCED_SL

GaC8H5O5 crystallizes in the monoclinic C2/c space group. Ga(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles are 55°. Both Ga(1)-O(1) bond lengths are 2.00 Å. Both Ga(1)-O(2) bond lengths are 1.99 Å. Both Ga(1)-O(3) bond lengths are 1.89 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 1.55 Å. The C(1)-O(1) bond length is 1.19 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. The C(2)-C(3) bond length is 1.35 Å. The C(2)-C(4) bond length is 1.36 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 1.40 Å. The C(3)-H(2) bond length is 1.07 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 1.08 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(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 O(3) atom. The H(3)-O(3) bond length is 1.00 Å. There are three inequivalent O sites. In the first O site, O(3) is bonded in a trigonal planar geometry to two equivalent Ga(1) and one H(3) atom. In the second O site, O(1) is bonded in a bent 120 degrees geometry to one Ga(1) and one C(1) atom. In the third O site, O(2) is bonded in a bent 120 degrees geometry to one Ga(1) and one C(1) atom. Linkers: 4 [O]C(=O)c1ccc(C([O])=O)cc1. Metal clusters: 4 [Ga]. The MOF has largest included sphere 6.01 A, density 1.23 g/cm3, surface area 3344.99 m2/g, accessible volume 0.47 cm3/g

XADFAL_clean

CuC9H4(NO2)2 crystallizes in the monoclinic C2/c space group. Cu(1) is bonded in a rectangular see-saw-like geometry to one N(1), one N(2), one O(1), and one O(3) atom. The Cu(1)-N(1) bond length is 2.05 Å. The Cu(1)-N(2) bond length is 2.04 Å. The Cu(1)-O(1) bond length is 1.95 Å. The Cu(1)-O(3) bond length is 1.96 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(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 1.21 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(4) bond length is 1.40 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), 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(2), one C(3), and one C(5) atom. The C(4)-C(5) bond length is 1.51 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(3), and one O(4) atom. The C(5)-O(3) bond length is 1.26 Å. The C(5)-O(4) bond length is 1.22 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(9), one N(1), and one H(2) atom. The C(6)-C(9) bond length is 1.39 Å. The C(6)-N(1) bond length is 1.34 Å. The C(6)-H(2) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(10), one N(2), and one H(3) atom. The C(7)-C(10) bond length is 1.39 Å. The C(7)-N(2) bond length is 1.34 Å. The C(7)-H(3) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to two equivalent N(1) and one H(5) atom. Both C(8)-N(1) bond lengths are 1.33 Å. The C(8)-H(5) bond length is 0.94 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(10) and two equivalent C(6) atoms. The C(9)-C(10) bond length is 1.48 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(9) and two equivalent C(7) atoms. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to two equivalent N(2) and one H(4) atom. Both C(11)-N(2) bond lengths are 1.33 Å. The C(11)-H(4) bond length is 0.92 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(6), 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(11), and one C(7) atom. There are five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(11) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(8) 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(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(1) atom. In the third O site, O(3) is bonded in a distorted 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 one C(5) atom. Linkers: 2 [O]C(=O)c1cc(C([O])=O)c(C([O])=O)cc1C([O])=O ,2 c1ncc(-c2cncnc2)cn1. Metal clusters: 4 O=[C]O[Cu]O[C]=O. The MOF has largest included sphere 4.27 A, density 1.39 g/cm3, surface area 3751.12 m2/g, accessible volume 0.37 cm3/g

RAZYIC_clean

CuC8N2H5I(CH2)2 crystallizes in the tetragonal I4_1/amd space group. The structure consists of thirty-two 02329_fluka molecules inside a CuC8N2H5I framework. In the CuC8N2H5I framework, Cu(1) is bonded to two equivalent N(1) and two equivalent I(1) atoms to form distorted corner-sharing CuI2N2 tetrahedra. Both Cu(1)-N(1) bond lengths are 2.07 Å. Both Cu(1)-I(1) bond lengths are 2.62 Å. There are five inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one C(3), and one N(1) atom. The C(1)-C(2) bond length is 1.41 Å. The C(1)-C(3) bond length is 1.49 Å. The C(1)-N(1) bond length is 1.32 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(2), and one C(5) atom. The C(2)-C(2) bond length is 1.41 Å. The C(2)-C(5) bond length is 1.40 Å. In the third C site, C(3) is bonded in a water-like geometry to one C(1), one H(1), and one H(2) atom. The C(3)-H(1) bond length is 0.95 Å. The C(3)-H(2) bond length is 0.95 Å. In the fourth C site, C(5) is bonded in a trigonal planar geometry to one C(6) and two equivalent C(2) atoms. The C(5)-C(6) bond length is 1.50 Å. In the fifth C site, C(6) is bonded in a single-bond geometry to one C(5) and one H(5) atom. The C(6)-H(5) bond length is 0.95 Å. N(1) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(1), and one N(1) atom. The N(1)-N(1) bond length is 1.41 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(5) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(2) is bonded in a single-bond geometry to one C(3) atom. I(1) is bonded in an L-shaped geometry to two equivalent Cu(1) atoms. Linkers: 4 C1CC2CCc3nnc4c5c6c7c(nnc1c7c2c35)CCC6CC4. Metal clusters: 8 [Cu]. The MOF has largest included sphere 7.88 A, density 1.41 g/cm3, surface area 2923.21 m2/g, accessible volume 0.50 cm3/g

DUDKOE_clean

ZnC8NH3O4 crystallizes in the monoclinic C2/c space group. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(3), one O(5), and one O(7) atom. The Zn(1)-O(1) bond length is 2.06 Å. The Zn(1)-O(3) bond length is 2.04 Å. The Zn(1)-O(5) bond length is 2.03 Å. The Zn(1)-O(7) bond length is 2.05 Å. In the second Zn site, Zn(2) is bonded in a 4-coordinate geometry to one O(2), one O(4), one O(6), and one O(8) atom. The Zn(2)-O(2) bond length is 2.03 Å. The Zn(2)-O(4) bond length is 2.05 Å. The Zn(2)-O(6) bond length is 2.01 Å. The Zn(2)-O(8) bond length is 2.05 Å. In the third Zn site, Zn(3) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(11), one O(12), and one O(9) atom. The Zn(3)-O(10) bond length is 2.09 Å. The Zn(3)-O(11) bond length is 2.01 Å. The Zn(3)-O(12) bond length is 2.05 Å. The Zn(3)-O(9) bond length is 2.01 Å. There are twenty-four inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.26 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-C(7) bond length is 1.39 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(24), one C(3), and one C(5) atom. The C(4)-C(24) bond length is 1.51 Å. The C(4)-C(5) bond length is 1.39 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4), one C(6), and one H(2) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-H(2) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(5), one C(7), and one 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(3) atom. The C(7)-H(3) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a bent 120 degrees geometry to one C(9), one O(3), and one O(4) atom. The C(8)-C(9) bond length is 1.50 Å. 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(8) atom. The C(9)-C(10) bond length is 1.40 Å. The C(9)-C(14) bond length is 1.39 Å. In the tenth C site, C(10) is bonded in a 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 N(2) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-N(2) bond length is 1.42 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(15) atom. The C(13)-C(14) bond length is 1.39 Å. The C(13)-C(15) bond length is 1.51 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13), one C(9), and one H(6) atom. The C(14)-H(6) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a bent 120 degrees geometry to one C(13), one O(10), and one O(9) atom. The C(15)-O(10) bond length is 1.25 Å. The C(15)-O(9) bond length is 1.26 Å. In the sixteenth C site, C(16) is bonded in a bent 120 degrees geometry to one C(17), one O(5), and one O(6) atom. The C(16)-C(17) bond length is 1.50 Å. The C(16)-O(5) bond length is 1.26 Å. The C(16)-O(6) bond length is 1.26 Å. In the seventeenth C site, C(17) is bonded in a trigonal planar geometry to one C(16), one C(18), and one C(22) atom. The C(17)-C(18) bond length is 1.38 Å. The C(17)-C(22) bond length is 1.39 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(17), one C(19), and one H(7) atom. The C(18)-C(19) bond length is 1.39 Å. The C(18)-H(7) bond length is 0.93 Å. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one C(18), one C(20), and one N(3) atom. The C(19)-C(20) bond length is 1.38 Å. The C(19)-N(3) bond length is 1.43 Å. In the twentieth C site, C(20) is bonded in a distorted single-bond geometry to one C(19), one C(21), and one H(8) atom. The C(20)-C(21) bond length is 1.39 Å. 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(20), one C(22), and one C(23) atom. The C(21)-C(22) bond length is 1.39 Å. The C(21)-C(23) bond length is 1.50 Å. In the twenty-second C site, C(22) is bonded in a distorted single-bond geometry to one C(17), 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 bent 120 degrees geometry to one C(21), one O(11), and one O(12) atom. The C(23)-O(11) bond length is 1.26 Å. The C(23)-O(12) bond length is 1.26 Å. In the twenty-fourth C site, C(24) is bonded in a bent 120 degrees geometry to one C(4), one O(7), and one O(8) atom. The C(24)-O(7) bond length is 1.25 Å. The C(24)-O(8) bond length is 1.26 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted bent 120 degrees geometry to one C(6) and one N(1) atom. The N(1)-N(1) bond length is 1.24 Å. In the second N site, N(2) is bonded in a distorted bent 120 degrees geometry to one C(11) and one N(2) atom. The N(2)-N(2) bond length is 1.23 Å. In the third N site, N(3) is bonded in a bent 120 degrees geometry to one C(19) and one N(3) atom. The N(3)-N(3) 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(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(12) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(14) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(18) 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. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one C(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Zn(2) and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Zn(1) and one C(8) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Zn(2) and one C(8) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Zn(1) and one C(16) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Zn(2) and one C(16) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Zn(1) and one C(24) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Zn(2) and one C(24) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Zn(3) and one C(15) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Zn(3) and one C(15) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Zn(3) and one C(23) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Zn(3) and one C(23) atom. Linkers: 12 [O]C(=O)c1cc([N][N]c2cc(C([O])=O)cc(C([O])=O)c2)cc(C([O])=O)c1. Metal clusters: 12 [C]1O[Zn]23O[C]O[Zn](O1)(O[C]O2)O[C]O3. RCSR code: nbo. The MOF has largest included sphere 10.90 A, density 0.78 g/cm3, surface area 3592.88 m2/g, accessible volume 0.85 cm3/g

DIVMUR_clean

ErC3SeO10 crystallizes in the monoclinic P2_1/c space group. Er(1) is bonded in a 8-coordinate geometry to one O(10), one O(2), one O(3), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. The Er(1)-O(10) bond length is 2.43 Å. The Er(1)-O(2) bond length is 2.30 Å. The Er(1)-O(3) bond length is 2.30 Å. The Er(1)-O(5) bond length is 2.33 Å. The Er(1)-O(6) bond length is 2.37 Å. The Er(1)-O(7) bond length is 2.34 Å. The Er(1)-O(8) bond length is 2.36 Å. The Er(1)-O(9) bond length is 2.39 Å. There are three inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(1)-O(5) bond length is 1.26 Å. The C(1)-O(6) bond length is 1.25 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(7) and one O(8) atom. The C(2)-O(7) bond length is 1.27 Å. The C(2)-O(8) 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(10) and one O(9) atom. The C(3)-O(10) bond length is 1.25 Å. The C(3)-O(9) bond length is 1.26 Å. Se(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. The Se(1)-O(1) bond length is 1.62 Å. The Se(1)-O(2) bond length is 1.64 Å. The Se(1)-O(3) bond length is 1.64 Å. The Se(1)-O(4) bond length is 1.62 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Se(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Er(1) and one Se(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Er(1) and one Se(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Se(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Er(1) and one C(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Er(1) and one C(1) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Er(1) and one C(2) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Er(1) and one C(2) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Er(1) and one C(3) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Er(1) and one C(3) atom. Linkers: 5 [O]C(=O)C([O])=O. Metal clusters: 4 [Er]. The MOF has largest included sphere 3.94 A, density 2.27 g/cm3, surface area 2266.09 m2/g, accessible volume 0.18 cm3/g

NANZOS_clean

GdC5H(NO2)2 crystallizes in the tetragonal I4_1/a space group. There are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a distorted pentagonal pyramidal geometry to one N(1), one N(3), one O(1), one O(5), one O(6), and one O(7) atom. The Gd(1)-N(1) bond length is 2.41 Å. The Gd(1)-N(3) bond length is 2.56 Å. The Gd(1)-O(1) bond length is 2.61 Å. The Gd(1)-O(5) bond length is 2.34 Å. The Gd(1)-O(6) bond length is 2.40 Å. The Gd(1)-O(7) bond length is 2.31 Å. In the second Gd site, Gd(2) is bonded in a 8-coordinate geometry to one N(2), one N(4), one O(1), one O(3), one O(4), one O(8), and two equivalent O(2) atoms. The Gd(2)-N(2) bond length is 2.49 Å. The Gd(2)-N(4) bond length is 2.51 Å. The Gd(2)-O(1) bond length is 2.70 Å. The Gd(2)-O(3) bond length is 2.35 Å. The Gd(2)-O(4) bond length is 2.46 Å. The Gd(2)-O(8) bond length is 2.38 Å. There is one shorter (2.47 Å) and one longer (2.53 Å) Gd(2)-O(2) bond length. There are ten inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.46 Å. The C(1)-O(1) bond length is 1.29 Å. The C(1)-O(2) bond length is 1.27 Å. In the second C site, C(2) is bonded in a 3-coordinate geometry to one C(1), one C(3), and one N(1) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-N(1) bond length is 1.38 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one N(2) atom. The C(3)-C(4) bond length is 1.48 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 1.23 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 1.33 Å. The C(5)-N(2) bond length is 1.35 Å. The C(5)-H(1) bond length is 0.88 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(5), and one O(6) atom. The C(6)-C(7) bond length is 1.45 Å. The C(6)-O(5) bond length is 1.24 Å. The C(6)-O(6) bond length is 1.29 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(6), one C(8), and one N(3) atom. The C(7)-C(8) bond length is 1.40 Å. The C(7)-N(3) bond length is 1.38 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(7) and one N(4) atom. The C(8)-N(4) bond length is 1.38 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one O(7) and one O(8) atom. The C(9)-O(7) bond length is 1.26 Å. The C(9)-O(8) bond length is 1.29 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 1.35 Å. The C(10)-N(4) bond length is 1.33 Å. The C(10)-H(2) bond length is 0.98 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Gd(1), one C(2), and one C(5) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Gd(2), one C(3), and one C(5) atom. In the third N site, N(3) is bonded in a distorted water-like geometry to one Gd(1), one C(10), and one C(7) atom. In the fourth N site, N(4) is bonded in a distorted water-like geometry to one Gd(2), one C(10), and one C(8) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(10) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Gd(1), one Gd(2), and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Gd(2) and one C(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Gd(2) and one C(4) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Gd(2) and one C(4) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Gd(1) and one C(6) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Gd(1) and one C(6) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Gd(1) and one C(9) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Gd(2) and one C(9) atom. Linkers: 11 [O]C(=O)C1=C(C([O])=O)N=C[N]1 ,5 [O]C(=O)[C]1N=CN=C1C([O])=O. Metal clusters: 16 [Gd]. The MOF has largest included sphere 4.99 A, density 2.52 g/cm3, surface area 2005.27 m2/g, accessible volume 0.17 cm3/g

HAFTOZ_clean

Ni2H6(C5N2)3 crystallizes in the cubic Fm-3m space group. Ni(1) is bonded in a 3-coordinate geometry to three equivalent N(1) atoms. All Ni(1)-N(1) bond lengths are 2.07 Å. There are four inequivalent C sites. In the first C site, C(2) is bonded in a linear geometry to one C(1) and one C(3) atom. The C(2)-C(1) bond length is 1.25 Å. The C(2)-C(3) bond length is 1.39 Å. In the second C site, C(1) is bonded in a linear geometry to one C(1) and one C(2) atom. The C(1)-C(1) bond length is 1.39 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2) and two equivalent C(4) atoms. Both C(3)-C(4) bond lengths are 1.36 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(3), one N(1), and one H(1) atom. The C(4)-N(1) bond length is 1.36 Å. The C(4)-H(1) bond length is 0.95 Å. N(1) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one C(4) atom. H(1) is bonded in a single-bond geometry to one C(4) atom. Linkers: 2 C(C#CC1=C[N]N=C1)#C[C]1C=NN=C1 ,3 C(C#CC1=C[N]N=C1)#CC1=CN=N[CH]1 ,1 C(C#CC1=CN=N[CH]1)#CC1=CN=N[CH]1. Metal clusters: 1 [N]1[N][Ni]2345[N][N][Ni]2678[N][N][Ni]629%10[N][N][Ni]1326[N][N][Ni]6123[N][N][Ni]416([N][N]5)[N][N][Ni]761([N][N]8)[N][N][Ni]921([N][N]%10)[N][N]3. The MOF has largest included sphere 15.37 A, density 0.55 g/cm3, surface area 4260.17 m2/g, accessible volume 1.41 cm3/g

AMIXEA_clean

Ho2H3(C5O4)3 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ho sites. In the first Ho site, Ho(1) is bonded in a 8-coordinate geometry to one O(1), one O(12), one O(2), one O(3), one O(5), one O(7), one O(8), and one O(9) atom. The Ho(1)-O(1) bond length is 2.40 Å. The Ho(1)-O(12) bond length is 2.33 Å. The Ho(1)-O(2) bond length is 2.47 Å. The Ho(1)-O(3) bond length is 2.21 Å. The Ho(1)-O(5) bond length is 2.23 Å. The Ho(1)-O(7) bond length is 2.45 Å. The Ho(1)-O(8) bond length is 2.40 Å. The Ho(1)-O(9) bond length is 2.41 Å. In the second Ho site, Ho(2) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(2), one O(4), one O(6), and one O(8) atom. The Ho(2)-O(10) bond length is 2.30 Å. The Ho(2)-O(11) bond length is 2.42 Å. The Ho(2)-O(2) bond length is 2.41 Å. The Ho(2)-O(4) bond length is 2.34 Å. The Ho(2)-O(6) bond length is 2.30 Å. The Ho(2)-O(8) bond length is 2.46 Å. There are fifteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(1), and one O(2) atom. The C(1)-C(4) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.29 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 1.49 Å. The C(2)-O(3) bond length is 1.26 Å. The C(2)-O(4) bond length is 1.25 Å. In the third C site, C(3) is bonded in a 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 1.39 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(1), one C(3), and one C(5) atom. The C(4)-C(5) bond length is 1.40 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(4) atom. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(5), and one O(6) atom. The C(6)-C(9) bond length is 1.50 Å. The C(6)-O(5) bond length is 1.24 Å. The C(6)-O(6) bond length is 1.26 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(7), and one O(8) atom. The C(7)-C(10) bond length is 1.50 Å. The C(7)-O(7) bond length is 1.25 Å. The C(7)-O(8) bond length is 1.29 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(10), one C(9), and one H(2) atom. The C(8)-C(10) bond length is 1.39 Å. The C(8)-C(9) bond length is 1.40 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(10), one C(6), and one C(8) atom. The C(9)-C(10) bond length is 1.40 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(7), one C(8), and one C(9) atom. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(15), one O(10), and one O(9) atom. The C(11)-C(15) bond length is 1.51 Å. The C(11)-O(10) bond length is 1.26 Å. The C(11)-O(9) 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(14), one O(11), and one O(12) atom. The C(12)-C(14) bond length is 1.52 Å. The C(12)-O(11) bond length is 1.28 Å. The C(12)-O(12) bond length is 1.24 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(14), one C(15), and one H(3) atom. The C(13)-C(14) bond length is 1.40 Å. The C(13)-C(15) bond length is 1.39 Å. The C(13)-H(3) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(12), one C(13), and one C(15) atom. The C(14)-C(15) bond length is 1.40 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(14) atom. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(8) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(13) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in an L-shaped geometry to one Ho(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ho(1), one Ho(2), and one C(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ho(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Ho(2) and one C(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ho(1) and one C(6) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Ho(2) and one C(6) atom. In the seventh O site, O(7) is bonded in an L-shaped geometry to one Ho(1) and one C(7) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Ho(1), one Ho(2), and one C(7) atom. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Ho(1) and one C(11) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Ho(2) and one C(11) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Ho(2) and one C(12) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Ho(1) and one C(12) atom. Linkers: 7 [O]C(=O)c1cc(C([O])=O)c(C([O])=O)cc1C([O])=O. Metal clusters: 8 [Ho]. The MOF has largest included sphere 4.88 A, density 2.32 g/cm3, surface area 2109.40 m2/g, accessible volume 0.17 cm3/g

PEFRID01_clean

SmC18H9(NO2)3 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Sm(1)-O(1) bond length is 2.32 Å. The Sm(1)-O(2) bond length is 2.43 Å. The Sm(1)-O(3) bond length is 2.40 Å. The Sm(1)-O(4) bond length is 2.44 Å. The Sm(1)-O(5) bond length is 2.32 Å. The Sm(1)-O(6) bond length is 2.37 Å. In the second Sm site, Sm(2) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(12), one O(7), one O(8), and one O(9) atom. The Sm(2)-O(10) bond length is 2.37 Å. The Sm(2)-O(11) bond length is 2.46 Å. The Sm(2)-O(12) bond length is 2.36 Å. The Sm(2)-O(7) bond length is 2.36 Å. The Sm(2)-O(8) bond length is 2.40 Å. The Sm(2)-O(9) bond length is 2.39 Å. There are thirty-six inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(1), one C(5), and one N(1) atom. The C(1)-C(1) bond length is 1.41 Å. The C(1)-C(5) bond length is 1.39 Å. The C(1)-N(1) bond length is 1.39 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(3), one N(1), and one H(1) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-N(1) bond length is 1.39 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(6) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-C(6) bond length is 1.48 Å. In the fourth C site, C(4) is bonded in a single-bond geometry to one C(3) and one H(2) atom. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a single-bond geometry to one C(1) and one H(3) atom. The C(5)-H(3) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(4), and one O(9) atom. The C(6)-O(4) bond length is 1.22 Å. The C(6)-O(9) bond length is 1.27 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(7), one C(8), and one N(2) atom. The C(7)-C(7) bond length is 1.35 Å. The C(7)-C(8) bond length is 1.39 Å. The C(7)-N(2) 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) and one H(4) atom. The C(8)-H(4) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(10) and one H(5) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-H(5) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(9) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-C(12) bond length is 1.49 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(10), one N(2), and one H(6) atom. The C(11)-N(2) bond length is 1.39 Å. The C(11)-H(6) 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(10), one O(1), and one O(10) atom. The C(12)-O(1) bond length is 1.25 Å. The C(12)-O(10) bond length is 1.24 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(17), one C(19), and one N(3) atom. The C(13)-C(17) bond length is 1.39 Å. The C(13)-C(19) bond length is 1.39 Å. The C(13)-N(3) 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(15), one N(3), and one H(7) atom. The C(14)-C(15) bond length is 1.39 Å. The C(14)-N(3) bond length is 1.39 Å. The C(14)-H(7) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(14), one C(16), and one C(18) atom. The C(15)-C(16) bond length is 1.39 Å. The C(15)-C(18) bond length is 1.49 Å. In the sixteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(15) and one H(8) atom. The C(16)-H(8) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a distorted single-bond geometry to one C(13) and one H(9) atom. The C(17)-H(9) bond length is 0.93 Å. In the eighteenth C site, C(18) is bonded in a bent 120 degrees geometry to one C(15), one O(2), and one O(8) atom. The C(18)-O(2) bond length is 1.20 Å. The C(18)-O(8) bond length is 1.22 Å. In the nineteenth C site, C(19) is bonded in a distorted trigonal planar geometry to one C(13), one C(20), and one N(4) atom. The C(19)-C(20) bond length is 1.39 Å. The C(19)-N(4) bond length is 1.39 Å. In the twentieth C site, C(20) is bonded in a distorted single-bond geometry to one C(19) and one H(10) atom. The C(20)-H(10) bond length is 0.93 Å. In the twenty-first C site, C(21) is bonded in a distorted single-bond geometry to one C(22) and one H(11) atom. The C(21)-C(22) bond length is 1.39 Å. The C(21)-H(11) bond length is 0.93 Å. In the twenty-second C site, C(22) is bonded in a trigonal planar geometry to one C(21), one C(23), and one C(24) atom. The C(22)-C(23) bond length is 1.39 Å. The C(22)-C(24) bond length is 1.49 Å. In the twenty-third C site, C(23) is bonded in a 2-coordinate geometry to one C(22), one N(4), and one H(12) atom. The C(23)-N(4) bond length is 1.39 Å. The C(23)-H(12) bond length is 0.93 Å. In the twenty-fourth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one C(22), one O(5), and one O(7) atom. The C(24)-O(5) bond length is 1.23 Å. The C(24)-O(7) bond length is 1.24 Å. In the twenty-fifth C site, C(25) is bonded in a distorted single-bond geometry to one C(26), one C(31), and one N(5) atom. The C(25)-C(26) bond length is 1.39 Å. The C(25)-C(31) bond length is 1.39 Å. The C(25)-N(5) bond length is 1.39 Å. In the twenty-sixth C site, C(26) is bonded in a distorted single-bond geometry to one C(25) and one H(13) atom. The C(26)-H(13) bond length is 0.93 Å. In the twenty-seventh C site, C(27) is bonded in a distorted single-bond geometry to one C(28) and one H(14) atom. The C(27)-C(28) bond length is 1.39 Å. The C(27)-H(14) bond length is 0.93 Å. In the twenty-eighth C site, C(28) is bonded in a trigonal planar geometry to one C(27), one C(29), and one C(30) atom. The C(28)-C(29) bond length is 1.39 Å. The C(28)-C(30) bond length is 1.49 Å. In the twenty-ninth C site, C(29) is bonded in a 2-coordinate geometry to one C(28), one N(5), and one H(15) atom. The C(29)-N(5) bond length is 1.39 Å. The C(29)-H(15) bond length is 0.93 Å. In the thirtieth C site, C(30) is bonded in a distorted trigonal planar geometry to one C(28), one O(12), and one O(6) atom. The C(30)-O(12) bond length is 1.31 Å. The C(30)-O(6) bond length is 1.21 Å. In the thirty-first C site, C(31) is bonded in a distorted trigonal planar geometry to one C(25), one C(35), and one N(6) atom. The C(31)-C(35) bond length is 1.39 Å. The C(31)-N(6) bond length is 1.39 Å. In the thirty-second C site, C(32) is bonded in a distorted bent 120 degrees geometry to one C(33), one N(6), and one H(16) atom. The C(32)-C(33) bond length is 1.39 Å. The C(32)-N(6) bond length is 1.39 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(34), and one C(36) atom. The C(33)-C(34) bond length is 1.39 Å. The C(33)-C(36) bond length is 1.49 Å. In the thirty-fourth C site, C(34) is bonded in a distorted single-bond geometry to one C(33) and one H(17) atom. The C(34)-H(17) bond length is 0.93 Å. In the thirty-fifth C site, C(35) is bonded in a distorted single-bond geometry to one C(31) and one H(18) atom. The C(35)-H(18) bond length is 0.93 Å. In the thirty-sixth C site, C(36) is bonded in a distorted bent 120 degrees geometry to one C(33), one O(11), and one O(3) atom. The C(36)-O(11) bond length is 1.23 Å. The C(36)-O(3) bond length is 1.25 Å. There are six inequivalent N sites. In the first N site, N(6) is bonded in a bent 120 degrees geometry to one C(31) and one C(32) atom. In the second N site, N(1) is bonded in a bent 120 degrees geometry to one C(1) and one C(2) atom. In the third N site, N(2) is bonded in a bent 120 degrees geometry to one C(11) and one C(7) atom. In the fourth N site, N(3) is bonded in a bent 120 degrees geometry to one C(13) and one C(14) atom. In the fifth N site, N(4) is bonded in a bent 120 degrees geometry to one C(19) and one C(23) atom. In the sixth N site, N(5) is bonded in a bent 120 degrees geometry to one C(25) and one C(29) atom. There are eighteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(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(14) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(16) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(17) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(20) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(21) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(23) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(26) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(27) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(29) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(32) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(34) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(35) atom. There are twelve inequivalent O sites. In the first O site, O(9) is bonded in a bent 150 degrees geometry to one Sm(2) and one C(6) atom. In the second O site, O(10) is bonded in a bent 120 degrees geometry to one Sm(2) and one C(12) atom. In the third O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Sm(2) and one C(36) atom. In the fourth O site, O(12) is bonded in a bent 150 degrees geometry to one Sm(2) and one C(30) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Sm(1) and one C(24) atom. In the sixth O site, O(1) is bonded in a linear geometry to one Sm(1) and one C(12) atom. In the seventh O site, O(2) is bonded in a distorted water-like geometry to one Sm(1) and one C(18) atom. In the eighth O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Sm(1) and one C(36) atom. In the ninth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Sm(1) and one C(6) atom. In the tenth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Sm(1) and one C(30) atom. In the eleventh O site, O(7) is bonded in a 2-coordinate geometry to one Sm(2) and one C(24) atom. In the twelfth O site, O(8) is bonded in a distorted linear geometry to one Sm(2) and one C(18) atom. Linkers: 13 [O]C(=O)c1ccc(-c2ccc(C([O])=O)cn2)nc1. Metal clusters: 8 [Sm]. The MOF has largest included sphere 6.56 A, density 1.32 g/cm3, surface area 3503.95 m2/g, accessible volume 0.39 cm3/g

FUTYOK_clean

ZnH3(C3O2)3 crystallizes in the monoclinic P2_1/c space group. Zn(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. The Zn(1)-O(1) bond length is 1.97 Å. The Zn(1)-O(2) bond length is 1.95 Å. The Zn(1)-O(3) bond length is 1.97 Å. The Zn(1)-O(4) bond length is 1.95 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(3), one C(6), and one H(1) atom. The C(1)-C(3) bond length is 1.39 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 second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(2), and one O(5) atom. The C(2)-C(3) bond length is 1.51 Å. The C(2)-O(2) bond length is 1.27 Å. The C(2)-O(5) bond length is 1.24 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(1), one C(2), and one C(5) atom. The C(3)-C(5) bond length is 1.39 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(8) atom. The C(4)-C(5) bond length is 1.40 Å. The C(4)-C(7) bond length is 1.50 Å. The C(4)-C(8) bond length is 1.39 Å. In the fifth C site, C(5) is bonded in a single-bond geometry to one C(3), one C(4), and one H(2) atom. The C(5)-H(2) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(1), one C(8), and one C(9) atom. The C(6)-C(8) bond length is 1.39 Å. The C(6)-C(9) bond length is 1.50 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(1), and one O(3) atom. The C(7)-O(1) bond length is 1.26 Å. The C(7)-O(3) bond length is 1.25 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(4), one C(6), and one H(3) atom. The C(8)-H(3) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a bent 120 degrees geometry to one C(6), one O(4), and one O(6) atom. The C(9)-O(4) bond length is 1.27 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(1) 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(8) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(7) atom. In the second O site, O(2) is bonded in a water-like geometry to one Zn(1) and one C(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Zn(1) and one C(7) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(9) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one C(2) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one C(9) atom. Linkers: 4 [O]C(=O)c1cc([C]=O)cc(C([O])=O)c1. Metal clusters: 2 O=[C]O[Zn]1(O[C]=O)O[C]O[Zn](O[C]=O)(O[C]=O)O[C]O1. RCSR code: rtl. The MOF has largest included sphere 6.02 A, density 1.03 g/cm3, surface area 4012.50 m2/g, accessible volume 0.63 cm3/g

LACYUM_clean

Fe6Zn3C80H32(N3O19)2 crystallizes in the monoclinic P2/m space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(20), one O(4), one O(6), one O(7), and one O(8) atom to form distorted corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. The Fe(1)-O(1) bond length is 2.04 Å. The Fe(1)-O(20) bond length is 1.88 Å. The Fe(1)-O(4) bond length is 2.04 Å. The Fe(1)-O(6) bond length is 2.13 Å. The Fe(1)-O(7) bond length is 2.18 Å. The Fe(1)-O(8) bond length is 2.04 Å. In the second Fe site, Fe(2) is bonded to one O(10), one O(19), one O(2), one O(3), one O(5), and one O(9) atom to form distorted corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. The Fe(2)-O(10) bond length is 2.03 Å. The Fe(2)-O(19) bond length is 1.88 Å. The Fe(2)-O(2) bond length is 2.05 Å. The Fe(2)-O(3) bond length is 2.04 Å. The Fe(2)-O(5) bond length is 2.13 Å. The Fe(2)-O(9) bond length is 2.18 Å. In the third Fe site, Fe(3) is bonded in a distorted single-bond geometry to one O(20), two equivalent O(11), two equivalent O(12), two equivalent O(15), and two equivalent O(18) atoms. The Fe(3)-O(20) bond length is 1.94 Å. Both Fe(3)-O(11) bond lengths are 2.00 Å. Both Fe(3)-O(12) bond lengths are 1.98 Å. Both Fe(3)-O(15) bond lengths are 1.98 Å. Both Fe(3)-O(18) bond lengths are 2.01 Å. In the fourth Fe site, Fe(4) is bonded in a 9-coordinate geometry to one O(19), two equivalent O(13), two equivalent O(14), two equivalent O(16), and two equivalent O(17) atoms. The Fe(4)-O(19) bond length is 1.94 Å. Both Fe(4)-O(13) bond lengths are 1.99 Å. Both Fe(4)-O(14) bond lengths are 1.98 Å. Both Fe(4)-O(16) bond lengths are 2.00 Å. Both Fe(4)-O(17) bond lengths are 2.00 Å. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a single-bond geometry to one Zn(1), two equivalent N(2), and two equivalent N(5) atoms. The Zn(1)-Zn(1) bond length is 0.69 Å. Both Zn(1)-N(2) bond lengths are 2.08 Å. Both Zn(1)-N(5) bond lengths are 2.07 Å. In the second Zn site, Zn(2) is bonded in a single-bond geometry to one Zn(3), one N(3), one N(4), and two equivalent N(1) atoms. The Zn(2)-Zn(3) bond length is 0.70 Å. The Zn(2)-N(3) bond length is 2.06 Å. The Zn(2)-N(4) bond length is 2.08 Å. Both Zn(2)-N(1) bond lengths are 2.06 Å. In the third Zn site, Zn(3) is bonded in a single-bond geometry to one Zn(2), one N(3), one N(4), and two equivalent N(1) atoms. The Zn(3)-N(3) bond length is 2.07 Å. The Zn(3)-N(4) bond length is 2.08 Å. Both Zn(3)-N(1) bond lengths are 2.06 Å. There are forty-one inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(18), one C(3), and one N(2) atom. The C(1)-C(18) bond length is 1.45 Å. The C(1)-C(3) bond length is 1.39 Å. The C(1)-N(2) bond length is 1.38 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(3), one C(30), and one N(5) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(30) bond length is 1.42 Å. The C(2)-N(5) bond length is 1.36 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(1), one C(2), and one C(4) atom. The C(3)-C(4) bond length is 1.50 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 1.39 Å. The C(4)-C(6) bond length is 1.38 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(10), one C(4), and one H(1) atom. The C(5)-C(10) bond length is 1.41 Å. The C(5)-H(1) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(12), one C(4), and one H(2) atom. The C(6)-C(12) bond length is 1.40 Å. The C(6)-H(2) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(11), one C(19), and one C(20) atom. The C(7)-C(11) bond length is 1.38 Å. The C(7)-C(19) bond length is 1.54 Å. The C(7)-C(20) bond length is 1.39 Å. In the eighth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(19), one C(32), and one N(4) atom. The C(8)-C(19) bond length is 1.38 Å. The C(8)-C(32) bond length is 1.45 Å. The C(8)-N(4) bond length is 1.37 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(13), one C(31), and one N(3) atom. The C(9)-C(13) bond length is 1.40 Å. The C(9)-C(31) bond length is 1.47 Å. The C(9)-N(3) bond length is 1.37 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(14), one C(36), and one C(5) atom. The C(10)-C(14) bond length is 1.37 Å. The C(10)-C(36) bond length is 1.52 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(21), one C(7), and one H(3) atom. The C(11)-C(21) bond length is 1.40 Å. The C(11)-H(3) bond length is 0.95 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(14), one C(38), and one C(6) atom. The C(12)-C(14) bond length is 1.39 Å. The C(12)-C(38) bond length is 1.50 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(16), one C(17), and one C(9) atom. The C(13)-C(16) bond length is 1.38 Å. The C(13)-C(17) bond length is 1.51 Å. In the fourteenth C site, C(14) is bonded in a distorted trigonal planar geometry to one C(10), one C(12), and one H(4) atom. The C(14)-H(4) bond length is 0.95 Å. In the fifteenth C site, C(15) is bonded in a distorted trigonal planar geometry to one C(19), one C(26), and one N(1) atom. The C(15)-C(19) bond length is 1.38 Å. The C(15)-C(26) bond length is 1.45 Å. The C(15)-N(1) bond length is 1.36 Å. In the sixteenth C site, C(16) is bonded in a trigonal planar geometry to one C(13), one C(24), and one N(1) atom. The C(16)-C(24) bond length is 1.43 Å. The C(16)-N(1) bond length is 1.40 Å. In the seventeenth C site, C(17) is bonded in a trigonal planar geometry to one C(13), one C(23), and one C(25) atom. The C(17)-C(23) bond length is 1.36 Å. The C(17)-C(25) bond length is 1.37 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(1) and one H(5) atom. The C(18)-H(5) bond length is 0.95 Å. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one C(15), one C(7), and one C(8) atom. In the twentieth C site, C(20) is bonded in a distorted single-bond geometry to one C(22), one C(7), and one H(6) atom. The C(20)-C(22) bond length is 1.41 Å. The C(20)-H(6) bond length is 0.95 Å. In the twenty-first C site, C(21) is bonded in a trigonal planar geometry to one C(11), one C(28), and one C(37) atom. The C(21)-C(28) bond length is 1.37 Å. The C(21)-C(37) bond length is 1.51 Å. In the twenty-second C site, C(22) is bonded in a trigonal planar geometry to one C(20), one C(28), and one C(34) atom. The C(22)-C(28) bond length is 1.37 Å. The C(22)-C(34) bond length is 1.49 Å. In the twenty-third C site, C(23) is bonded in a distorted single-bond geometry to one C(17), one C(33), and one H(7) atom. The C(23)-C(33) bond length is 1.39 Å. The C(23)-H(7) bond length is 0.95 Å. In the twenty-fourth C site, C(24) is bonded in a distorted single-bond geometry to one C(16) and one H(8) atom. The C(24)-H(8) bond length is 0.95 Å. In the twenty-fifth C site, C(25) is bonded in a distorted single-bond geometry to one C(17), one C(29), and one H(9) atom. The C(25)-C(29) bond length is 1.38 Å. The C(25)-H(9) bond length is 0.95 Å. In the twenty-sixth C site, C(26) is bonded in a distorted single-bond geometry to one C(15) and one H(10) atom. The C(26)-H(10) bond length is 0.95 Å. In the twenty-seventh C site, C(27) is bonded in a bent 120 degrees geometry to one C(33), one O(6), and one O(7) atom. The C(27)-C(33) bond length is 1.50 Å. The C(27)-O(6) bond length is 1.26 Å. The C(27)-O(7) bond length is 1.23 Å. In the twenty-eighth C site, C(28) is bonded in a distorted trigonal planar geometry to one C(21), one C(22), and one H(11) atom. The C(28)-H(11) bond length is 0.95 Å. In the twenty-ninth C site, C(29) is bonded in a trigonal planar geometry to one C(25), one C(35), and one C(39) atom. The C(29)-C(35) bond length is 1.49 Å. The C(29)-C(39) bond length is 1.38 Å. In the thirtieth C site, C(30) is bonded in a distorted single-bond geometry to one C(2) and one H(12,14) atom. The C(30)-H(12,14) bond length is 0.95 Å. In the thirty-first C site, C(31) is bonded in a distorted single-bond geometry to one C(9) and one H(13) atom. The C(31)-H(13) 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(8) and one H(12,14) atom. The C(32)-H(12,14) bond length is 0.95 Å. In the thirty-third C site, C(33) is bonded in a trigonal planar geometry to one C(23), one C(27), and one C(39) atom. The C(33)-C(39) bond length is 1.39 Å. In the thirty-fourth C site, C(34) is bonded in a 4-coordinate geometry to one C(22), one O(13), one O(16), and one O(3) atom. The C(34)-O(13) bond length is 1.38 Å. The C(34)-O(16) bond length is 1.27 Å. The C(34)-O(3) bond length is 1.22 Å. In the thirty-fifth C site, C(35) is bonded in a bent 120 degrees geometry to one C(29), one O(5), and one O(9) atom. The C(35)-O(5) bond length is 1.27 Å. The C(35)-O(9) bond length is 1.24 Å. In the thirty-sixth C site, C(36) is bonded in a 4-coordinate geometry to one C(10), one O(1), one O(12), and one O(18) atom. The C(36)-O(1) bond length is 1.23 Å. The C(36)-O(12) bond length is 1.27 Å. The C(36)-O(18) bond length is 1.34 Å. In the thirty-seventh C site, C(37) is bonded in a 4-coordinate geometry to one C(21), one O(11), one O(15), and one O(4) atom. The C(37)-O(11) bond length is 1.35 Å. The C(37)-O(15) bond length is 1.27 Å. The C(37)-O(4) bond length is 1.22 Å. In the thirty-eighth C site, C(38) is bonded in a 4-coordinate geometry to one C(12), one O(14), one O(17), and one O(2) atom. The C(38)-O(14) bond length is 1.26 Å. The C(38)-O(17) bond length is 1.35 Å. The C(38)-O(2) bond length is 1.23 Å. In the thirty-ninth C site, C(39) is bonded in a distorted trigonal planar geometry to one C(29), one C(33), and one H(15) atom. The C(39)-H(15) bond length is 0.95 Å. In the fortieth C site, C(40) is bonded in a trigonal planar geometry to one H(16) and two equivalent O(8) atoms. The C(40)-H(16) bond length is 0.95 Å. Both C(40)-O(8) bond lengths are 1.26 Å. In the forty-first C site, C(41) is bonded in a trigonal planar geometry to one H(17) and two equivalent O(10) atoms. The C(41)-H(17) bond length is 0.95 Å. Both C(41)-O(10) bond lengths are 1.26 Å. There are five inequivalent N sites. In the first N site, N(1) is bonded in a distorted water-like geometry to one Zn(2), one Zn(3), one C(15), and one C(16) atom. In the second N site, N(2) is bonded in a 4-coordinate geometry to two equivalent Zn(1) and two equivalent C(1) atoms. In the third N site, N(3) is bonded in a distorted water-like geometry to one Zn(2), one Zn(3), and two equivalent C(9) atoms. In the fourth N site, N(4) is bonded in a distorted water-like geometry to one Zn(2), one Zn(3), and two equivalent C(8) atoms. In the fifth N site, N(5) is bonded in a 4-coordinate geometry to two equivalent Zn(1) and two equivalent C(2) atoms. There are sixteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(11) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(14) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(18) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(20) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(23) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(24) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(25) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(26) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(28) atom. In the twelfth H site, H(12,14) is bonded in a single-bond geometry to one C(30) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(31) atom. In the fourteenth H site, H(15) is bonded in a single-bond geometry to one C(39) atom. In the fifteenth H site, H(16) is bonded in a single-bond geometry to one C(40) atom. In the sixteenth H site, H(17) is bonded in a single-bond geometry to one C(41) atom. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Fe(1) and one C(36) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Fe(2) and one C(38) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Fe(2) and one C(34) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Fe(1) and one C(37) atom. In the fifth O site, O(5) is bonded in an L-shaped geometry to one Fe(2) and one C(35) atom. In the sixth O site, O(6) is bonded in an L-shaped geometry to one Fe(1) and one C(27) atom. In the seventh O site, O(7) is bonded in an L-shaped geometry to one Fe(1) and one C(27) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Fe(1) and one C(40) atom. In the ninth O site, O(9) is bonded in an L-shaped geometry to one Fe(2) and one C(35) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Fe(2) and one C(41) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Fe(3), one C(37), and one O(15) atom. The O(11)-O(15) bond length is 0.80 Å. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Fe(3), one C(36), and one O(18) atom. The O(12)-O(18) bond length is 0.76 Å. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Fe(4), one C(34), and one O(16) atom. The O(13)-O(16) bond length is 0.82 Å. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Fe(4), one C(38), and one O(17) atom. The O(14)-O(17) bond length is 0.74 Å. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Fe(3), one C(37), and one O(11) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Fe(4), one C(34), and one O(13) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Fe(4), one C(38), and one O(14) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Fe(3), one C(36), and one O(12) atom. In the nineteenth O site, O(19) is bonded in a trigonal planar geometry to one Fe(4) and two equivalent Fe(2) atoms. In the twentieth O site, O(20) is bonded in a trigonal planar geometry to one Fe(3) and two equivalent Fe(1) atoms. Linkers: 1 [O]C(=O)c1cc(C([O])=O)cc(/C2=C3\C=CC(=N3)/C(c3c[c]c[c]c3)=C3/C=C/C(=C(\c4c[c]c[c]c4)C4=N/C(=C(/c5cc(C([O])=O)cc(C([O])=O)c5)C5=CC=C2[N]5)C=C4)[N]3)c1.[O]O[C]=O.[O]O[C]=O.[O]O[C]=O.[O]O[C]=O ,1 [O]C(=O)c1cc(C([O])=O)cc(/C2=C3\C=C/C(=C(\c4c[c]c[c]c4)C4=N/C(=C(/c5c[c]c[c]c5)C5=CC=C([N]5)/C(c5cc(C([O])=O)cc(C([O])=O)c5)=C5/C=CC2=N5)C=C4)[N]3)c1.[O]O[C]=O.[O]O[C]=O.[O]O[C]=O.[O]O[C]=O ,3 [O]O[C]=O.[O]O[C]=O.[O]O[C]=O.[O]O[C]=O.[O]O[C]=O.[O]O[C]=O.[O]O[C]=O.[O]O[C]=O.[c]1c[c]cc(/C2=C3\C=C/C(=C(\c4c[c]c[c]c4)C4=N/C(=C(/c5c[c]c[c]c5)C5=CC=C([N]5)/C(c5c[c]c[c]c5)=C5/C=CC2=N5)C=C4)[N]3)c1 ,1 [O]C(=O)c1cc(C([O])=O)cc(/C2=C3\C=C/C(=C(\c4cc(C([O])=O)cc(C([O])=O)c4)C4=N/C(=C(/c5c[c]c[c]c5)C5=CC=C([N]5)/C(c5c[c]c[c]c5)=C5/C=CC2=N5)C=C4)[N]3)c1.[O]O[C]=O.[O]O[C]=O.[O]O[C]=O.[O]O[C]=O. Metal clusters: 6 [Zn] ,12 [Fe]. The MOF has largest included sphere 8.20 A, density 1.03 g/cm3, surface area 3170.50 m2/g, accessible volume 0.61 cm3/g

TAGTIH_clean

Mg3H6(C9O8)2 crystallizes in the trigonal R32 space group. Mg(1) is bonded to one O(4), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing MgO5 square pyramids. The Mg(1)-O(4) bond length is 2.02 Å. Both Mg(1)-O(1) bond lengths are 2.10 Å. Both Mg(1)-O(2) bond lengths are 2.07 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 1.24 Å. The C(1)-O(2) bond length is 1.22 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one O(3) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-O(3) bond length is 1.35 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. 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 Mg(1) atoms. In the second O site, O(1) is bonded in a bent 120 degrees geometry to one Mg(1) and one C(1) atom. In the third O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Mg(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[Mg].O=[C]O[Mg]O[Mg]O[C]=O.[O][C]=O.[O][C]=O.[O][C]=O ,1 O=[C]O[Mg]O[C]=O.O=[C]O[Mg]O[Mg]O[C]=O.[O][C]=O.[O][C]=O. RCSR code: pcu. The MOF has largest included sphere 7.18 A, density 0.74 g/cm3, surface area 4210.61 m2/g, accessible volume 0.97 cm3/g

ATIBOU_clean

Mn(HCOO)2 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(9) atom to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 67-70°. The Mn(1)-O(1) bond length is 2.20 Å. The Mn(1)-O(11) bond length is 2.16 Å. The Mn(1)-O(3) bond length is 2.19 Å. The Mn(1)-O(5) bond length is 2.19 Å. The Mn(1)-O(7) bond length is 2.18 Å. The Mn(1)-O(9) bond length is 2.14 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(12), one O(2), one O(3), one O(5), and one O(7) atom to form edge-sharing MnO6 octahedra. The Mn(2)-O(1) bond length is 2.22 Å. The Mn(2)-O(12) bond length is 2.14 Å. The Mn(2)-O(2) bond length is 2.11 Å. The Mn(2)-O(3) bond length is 2.17 Å. The Mn(2)-O(5) bond length is 2.17 Å. The Mn(2)-O(7) bond length is 2.21 Å. In the third Mn site, Mn(3) is bonded to two equivalent O(4), two equivalent O(6), and two equivalent O(9) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 67°. Both Mn(3)-O(4) bond lengths are 2.16 Å. Both Mn(3)-O(6) bond lengths are 2.15 Å. Both Mn(3)-O(9) bond lengths are 2.21 Å. In the fourth Mn site, Mn(4) is bonded to two equivalent O(10), two equivalent O(11), and two equivalent O(8) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 70°. Both Mn(4)-O(10) bond lengths are 2.16 Å. Both Mn(4)-O(11) bond lengths are 2.20 Å. Both Mn(4)-O(8) bond lengths are 2.15 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one H(1), one O(1), and one O(2) atom. The C(1)-H(1) bond length is 0.96 Å. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one H(2), one O(3), and one O(4) atom. The C(2)-H(2) bond length is 0.97 Å. The C(2)-O(3) bond length is 1.27 Å. The C(2)-O(4) bond length is 1.23 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one H(3), one O(5), and one O(6) atom. The C(3)-H(3) bond length is 1.00 Å. The C(3)-O(5) bond length is 1.28 Å. The C(3)-O(6) bond length is 1.23 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one H(4), one O(7), and one O(8) atom. The C(4)-H(4) bond length is 1.00 Å. The C(4)-O(7) bond length is 1.27 Å. The C(4)-O(8) bond length is 1.23 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one H(5), one O(10), and one O(9) atom. The C(5)-H(5) bond length is 0.95 Å. The C(5)-O(10) bond length is 1.22 Å. The C(5)-O(9) bond length is 1.29 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one H(6), one O(11), and one O(12) atom. The C(6)-H(6) bond length is 0.99 Å. The C(6)-O(11) bond length is 1.27 Å. The C(6)-O(12) bond length is 1.24 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(5) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(6) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Mn(2) and one C(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Mn(3) and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one C(3) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Mn(3) and one C(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one C(4) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Mn(4) and one C(4) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Mn(1), one Mn(3), and one C(5) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Mn(4) and one C(5) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Mn(1), one Mn(4), and one C(6) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Mn(2) and one C(6) atom. Linkers: 24 [O]C=O. Metal clusters: 12 [Mn]. The MOF has largest included sphere 4.76 A, density 1.66 g/cm3, surface area 2766.63 m2/g, accessible volume 0.32 cm3/g

ATAFIK_clean

ZnC5HO4 crystallizes in the tetragonal P4_2bc space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(3), one O(5), and one O(8) atom. The Zn(1)-O(1) bond length is 2.26 Å. The Zn(1)-O(3) bond length is 2.04 Å. The Zn(1)-O(5) bond length is 2.05 Å. The Zn(1)-O(8) bond length is 2.09 Å. In the second Zn site, Zn(2) is bonded in a tetrahedral geometry to one O(1), one O(4), one O(6), and one O(7) atom. The Zn(2)-O(1) bond length is 1.99 Å. The Zn(2)-O(4) bond length is 1.96 Å. The Zn(2)-O(6) bond length is 1.96 Å. The Zn(2)-O(7) bond length is 1.98 Å. There are ten inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(7) atom. The C(1)-C(2) bond length is 1.40 Å. The C(1)-C(6) bond length is 1.40 Å. The C(1)-C(7) bond length is 1.51 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(8) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-C(8) bond length is 1.52 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(1) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(9) atom. The C(4)-C(5) bond length is 1.40 Å. The C(4)-C(9) bond length is 1.50 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 1.51 Å. The C(5)-C(6) bond length is 1.40 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(1), one C(5), and one H(2) atom. The C(6)-H(2) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(7)-O(1) bond length is 1.29 Å. The C(7)-O(2) bond length is 1.20 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.23 Å. The C(8)-O(4) bond length is 1.27 Å. In the ninth C site, C(9) is bonded in a bent 120 degrees geometry to one C(4), one O(5), and one O(6) atom. The C(9)-O(5) bond length is 1.25 Å. The C(9)-O(6) bond length is 1.24 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(7), and one O(8) atom. The C(10)-O(7) bond length is 1.27 Å. The C(10)-O(8) bond length is 1.23 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Zn(1), one Zn(2), and one C(7) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(7) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Zn(1) and one C(8) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(8) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Zn(1) and one C(9) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(9) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(10) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one C(10) atom. Linkers: 8 [O]C(=O)c1cc(C([O])=O)c(C([O])=O)cc1C([O])=O. Metal clusters: 16 [Zn]. The MOF has largest included sphere 6.40 A, density 1.22 g/cm3, surface area 3088.74 m2/g, accessible volume 0.47 cm3/g

WUFSAT_clean

CaH18(CO)10 is Indium-like structured and crystallizes in the tetragonal P4_32_12 space group. The structure is zero-dimensional and consists of four CaH18(CO)10 clusters. Ca(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 Ca(1)-O(1) bond lengths are 2.45 Å. Both Ca(1)-O(2) bond lengths are 2.41 Å. Both Ca(1)-O(3) bond lengths are 2.49 Å. Both Ca(1)-O(4) bond lengths are 2.43 Å. There are five inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal non-coplanar geometry to one H(1), one O(1), and one O(5) atom. The C(1)-H(1) bond length is 0.98 Å. The C(1)-O(1) bond length is 1.41 Å. The C(1)-O(5) bond length is 1.40 Å. In the second C site, C(2) is bonded in a distorted water-like geometry to one H(2) and one O(2) atom. The C(2)-H(2) bond length is 0.96 Å. The C(2)-O(2) bond length is 1.43 Å. In the third C site, C(3) is bonded in a distorted water-like geometry to one H(3) and one O(3) atom. The C(3)-H(3) bond length is 0.96 Å. The C(3)-O(3) bond length is 1.42 Å. In the fourth C site, C(4) is bonded in a distorted water-like geometry to one H(4) and one O(4) atom. The C(4)-H(4) bond length is 0.96 Å. The C(4)-O(4) bond length is 1.43 Å. In the fifth C site, C(5) is bonded in a distorted trigonal non-coplanar geometry to two equivalent H(5,6) and one O(5) atom. Both C(5)-H(5,6) bond lengths are 0.97 Å. The C(5)-O(5) bond length is 1.44 Å. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(5,6) is bonded in a single-bond geometry to one C(5) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one O(1) atom. The H(7)-O(1) bond length is 0.93 Å. In the seventh H site, H(8) is bonded in a single-bond geometry to one O(2) atom. The H(8)-O(2) bond length is 0.90 Å. In the eighth H site, H(9) is bonded in a single-bond geometry to one O(3) atom. The H(9)-O(3) bond length is 0.93 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one C(1), and one H(7) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ca(1), one C(2), and one H(8) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one C(3), and one H(9) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Ca(1) and one C(4) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one C(1) and one C(5) atom. Linkers: 8 [O][C@H]1CO[C@H](O)[C@H](O)[C@H]1O. Metal clusters: 4 [Ca]. RCSR code: dia. The MOF has largest included sphere 3.89 A, density 1.23 g/cm3, surface area 4374.41 m2/g, accessible volume 0.34 cm3/g

IKEBUV_clean

CuC3H2O4 crystallizes in the tetragonal P4_3 space group. Cu(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 Cu(1)-O(1) bond length is 1.93 Å. The Cu(1)-O(2) bond length is 2.24 Å. The Cu(1)-O(3) bond length is 1.97 Å. The Cu(1)-O(4) bond length is 1.97 Å. There are three inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.53 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 water-like geometry to one C(1) and two equivalent H(1,2) atoms. Both C(2)-H(1,2) 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(3) and one O(4) atom. The C(3)-O(3) bond length is 1.25 Å. The C(3)-O(4) bond length is 1.25 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 bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 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 Cu(1) and one C(3) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(3) atom. Linkers: 4 [O]C(=O)CC([O])=O. Metal clusters: 4 [Cu]. The MOF has largest included sphere 4.88 A, density 1.30 g/cm3, surface area 3274.68 m2/g, accessible volume 0.44 cm3/g

RUYVEO_clean

LaH15(C9O2)3 crystallizes in the trigonal R32 space group. La(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Both La(1)-O(1) bond lengths are 2.47 Å. Both La(1)-O(2) bond lengths are 2.61 Å. Both La(1)-O(3) bond lengths are 2.51 Å. There are sixteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(13) and one H(1) atom. The C(1)-C(13) bond length is 1.37 Å. The C(1)-H(1) bond length is 1.00 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(14) and one H(2) atom. The C(2)-C(14) bond length is 1.37 Å. The C(2)-H(2) bond length is 1.00 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(15), one C(4), and one H(3) atom. The C(3)-C(15) bond length is 1.37 Å. The C(3)-C(4) bond length is 1.37 Å. The C(3)-H(3) bond length is 1.00 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(16), one C(3), and one C(5) atom. The C(4)-C(16) bond length is 1.37 Å. The C(4)-C(5) bond length is 1.46 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 1.37 Å. The C(5)-C(6) bond length is 1.37 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(5), one C(7), and one H(4) atom. The C(6)-C(7) bond length is 1.37 Å. The C(6)-H(4) bond length is 1.00 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 H(5) atom. The C(7)-C(8) bond length is 1.37 Å. The C(7)-H(5) bond length is 1.00 Å. In the eighth 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 1.47 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(6) atom. The C(9)-H(6) bond length is 1.00 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(5) and one H(7) atom. The C(10)-H(7) bond length is 1.00 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(2), and one O(3) atom. The C(11)-O(2) bond length is 1.27 Å. The C(11)-O(3) bond length is 1.27 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(13) and two equivalent O(1) atoms. The C(12)-C(13) bond length is 1.47 Å. Both C(12)-O(1) bond lengths are 1.25 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(12) and two equivalent C(1) atoms. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(15) and two equivalent C(2) atoms. The C(14)-C(15) bond length is 1.46 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(14) and two equivalent C(3) atoms. In the sixteenth C site, C(16) is bonded in a distorted single-bond geometry to two equivalent C(4) and one H(8) atom. The C(16)-H(8) bond length is 1.00 Å. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(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(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(16) 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 La(1) and one C(12) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one La(1) and one C(11) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one La(1) and one C(11) atom. Linkers: 9 [O]C(=O)c1ccc(-c2cc(-c3ccc(C([O])=O)cc3)cc(-c3ccc(C([O])=O)cc3)c2)cc1. Metal clusters: 9 [La]. The MOF has largest included sphere 12.21 A, density 0.96 g/cm3, surface area 3467.87 m2/g, accessible volume 0.71 cm3/g

OQIQOW_clean

Y2C18H6(SO4)3 crystallizes in the orthorhombic Pna2_1 space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(9) atom. The Y(1)-O(1) bond length is 2.22 Å. The Y(1)-O(2) bond length is 2.33 Å. The Y(1)-O(3) bond length is 2.35 Å. The Y(1)-O(4) bond length is 2.36 Å. The Y(1)-O(5) bond length is 2.20 Å. The Y(1)-O(9) bond length is 2.31 Å. In the second Y site, Y(2) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(12), one O(6), one O(7), and one O(8) atom. The Y(2)-O(10) bond length is 2.25 Å. The Y(2)-O(11) bond length is 2.39 Å. The Y(2)-O(12) bond length is 2.30 Å. The Y(2)-O(6) bond length is 2.25 Å. The Y(2)-O(7) bond length is 2.36 Å. The Y(2)-O(8) bond length is 2.31 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(5), one O(3), and one O(6) atom. The C(1)-C(5) bond length is 1.47 Å. The C(1)-O(3) bond length is 1.25 Å. The C(1)-O(6) bond length is 1.26 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(5), and one O(7) atom. The C(2)-C(3) bond length is 1.49 Å. The C(2)-O(5) bond length is 1.24 Å. The C(2)-O(7) bond length is 1.25 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one S(2) atom. The C(3)-C(4) bond length is 1.35 Å. The C(3)-S(2) bond length is 1.70 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3) 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 trigonal planar geometry to one C(1), one C(8), and one S(1) atom. The C(5)-C(8) bond length is 1.38 Å. The C(5)-S(1) bond length is 1.71 Å. In the sixth C site, C(6) is bonded in a bent 120 degrees geometry to one C(11), one O(10), and one O(4) atom. The C(6)-C(11) bond length is 1.49 Å. The C(6)-O(10) bond length is 1.26 Å. The C(6)-O(4) bond length is 1.25 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(8), and one O(9) atom. The C(7)-C(14) bond length is 1.48 Å. The C(7)-O(8) bond length is 1.26 Å. The C(7)-O(9) bond length is 1.26 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(5) and one H(2) atom. The C(8)-H(2) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(12), one C(13), and one S(3) atom. The C(9)-C(12) bond length is 1.48 Å. The C(9)-C(13) bond length is 1.36 Å. The C(9)-S(3) bond length is 1.71 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(11) and one H(3) atom. The C(10)-C(11) bond length is 1.35 Å. The C(10)-H(3) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(6), and one S(1) atom. The C(11)-S(1) bond length is 1.71 Å. In the twelfth C site, C(12) is bonded in a bent 120 degrees geometry to one C(9), one O(1), and one O(11) atom. The C(12)-O(1) bond length is 1.26 Å. The C(12)-O(11) bond length is 1.23 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(9) and one H(4) atom. 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(15), one C(7), and one S(2) atom. The C(14)-C(15) bond length is 1.37 Å. The C(14)-S(2) bond length is 1.70 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(14) and one H(5) atom. The C(15)-H(5) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a trigonal planar geometry to one C(17), one C(18), and one S(3) atom. The C(16)-C(17) bond length is 1.34 Å. The C(16)-C(18) bond length is 1.49 Å. The C(16)-S(3) bond length is 1.73 Å. In the seventeenth C site, C(17) is bonded in a distorted single-bond geometry to one C(16) and one H(6) atom. The C(17)-H(6) bond length is 0.93 Å. In the eighteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(16), one O(12), and one O(2) atom. The C(18)-O(12) bond length is 1.27 Å. The C(18)-O(2) 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(4) 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(13) 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. There are three inequivalent S sites. In the first S site, S(1) is bonded in an L-shaped geometry to one C(11) and one C(5) atom. In the second S site, S(2) is bonded in an L-shaped geometry to one C(14) and one C(3) atom. In the third S site, S(3) is bonded in an L-shaped geometry to one C(16) and one C(9) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Y(1) and one C(12) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Y(1) and one C(18) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Y(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one Y(1) and one C(6) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Y(1) and one C(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Y(2) and one C(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Y(2) and one C(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Y(2) and one C(7) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Y(1) and one C(7) atom. In the tenth O site, O(10) is bonded in a linear geometry to one Y(2) and one C(6) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Y(2) and one C(12) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Y(2) and one C(18) atom. Linkers: 12 [O]C(=O)c1ccc(C([O])=O)s1. Metal clusters: 8 [Y]. The MOF has largest included sphere 5.64 A, density 1.47 g/cm3, surface area 3197.70 m2/g, accessible volume 0.35 cm3/g

LAVTOT_clean

ErH3(C3O2)3 crystallizes in the tetragonal P4_122 space group. Er(1) is bonded in a pentagonal pyramidal geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Both Er(1)-O(1) bond lengths are 2.28 Å. Both Er(1)-O(2) bond lengths are 2.29 Å. Both Er(1)-O(3) bond lengths are 2.27 Å. There are six inequivalent C sites. In the first C site, C(4) is bonded in a trigonal planar geometry to one C(5) and two equivalent C(1) atoms. The C(4)-C(5) bond length is 1.49 Å. Both C(4)-C(1) bond lengths are 1.39 Å. In the second C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(4) and two equivalent O(2) atoms. Both C(5)-O(2) bond lengths are 1.25 Å. In the third C site, C(6) is bonded in a single-bond geometry to two equivalent C(2) and one H(2) atom. Both C(6)-C(2) bond lengths are 1.39 Å. The C(6)-H(2) bond length is 0.93 Å. In the fourth C site, C(1) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(1)-C(2) bond length is 1.40 Å. The C(1)-H(1) bond length is 0.93 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(6) atom. The C(2)-C(3) bond length is 1.50 Å. In the sixth C site, C(3) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(3) atom. The C(3)-O(1) bond length is 1.26 Å. The C(3)-O(3) bond length is 1.23 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) 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 bent 120 degrees geometry to one Er(1) and one C(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Er(1) and one C(5) atom. In the third O site, O(3) is bonded in a linear geometry to one Er(1) and one C(3) atom. Linkers: 5 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 4 [Er]. The MOF has largest included sphere 6.87 A, density 1.63 g/cm3, surface area 2344.26 m2/g, accessible volume 0.32 cm3/g

BAQWOI_clean

Ag13H48(C7N4)8(CH)8 crystallizes in the monoclinic P2_1/c space group. The structure consists of thirty-two 02329_fluka molecules inside a Ag13H48(C7N4)8 framework. In the Ag13H48(C7N4)8 framework, there are thirteen inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a 4-coordinate geometry to one Ag(12), one N(10), one N(12), and one N(20) atom. The Ag(1)-Ag(12) bond length is 1.41 Å. The Ag(1)-N(10) bond length is 2.29 Å. The Ag(1)-N(12) bond length is 2.25 Å. The Ag(1)-N(20) bond length is 2.21 Å. In the second Ag site, Ag(2) is bonded in a distorted trigonal planar geometry to one N(14), one N(19), and one N(6) atom. The Ag(2)-N(14) bond length is 2.19 Å. The Ag(2)-N(19) bond length is 2.22 Å. The Ag(2)-N(6) bond length is 2.26 Å. In the third Ag site, Ag(3) is bonded in a 3-coordinate geometry to one N(1), one N(16), and one N(2) atom. The Ag(3)-N(1) bond length is 2.23 Å. The Ag(3)-N(16) bond length is 2.29 Å. The Ag(3)-N(2) bond length is 2.36 Å. In the fourth Ag site, Ag(4) is bonded in a distorted trigonal planar geometry to one N(17), one N(3), and one N(8) atom. The Ag(4)-N(17) bond length is 2.19 Å. The Ag(4)-N(3) bond length is 2.35 Å. The Ag(4)-N(8) bond length is 2.20 Å. In the fifth Ag site, Ag(5) is bonded in a distorted trigonal non-coplanar geometry to one N(18), one N(4), and one N(7) atom. The Ag(5)-N(18) bond length is 2.27 Å. The Ag(5)-N(4) bond length is 2.25 Å. The Ag(5)-N(7) bond length is 2.41 Å. In the sixth Ag site, Ag(6) is bonded in a trigonal planar geometry to one N(21), one N(27), and one N(9) atom. The Ag(6)-N(21) bond length is 2.23 Å. The Ag(6)-N(27) bond length is 2.21 Å. The Ag(6)-N(9) bond length is 2.14 Å. In the seventh Ag site, Ag(7) is bonded in a 3-coordinate geometry to one N(11), one N(13), and one N(5) atom. The Ag(7)-N(11) bond length is 2.21 Å. The Ag(7)-N(13) bond length is 2.54 Å. The Ag(7)-N(5) bond length is 2.20 Å. In the eighth Ag site, Ag(8) is bonded in a distorted trigonal non-coplanar geometry to one N(23), one N(26), and one N(30) atom. The Ag(8)-N(23) bond length is 2.44 Å. The Ag(8)-N(26) bond length is 2.25 Å. The Ag(8)-N(30) bond length is 2.22 Å. In the ninth Ag site, Ag(9) is bonded in a 3-coordinate geometry to one N(22), one N(25), and one N(29) atom. The Ag(9)-N(22) bond length is 2.20 Å. The Ag(9)-N(25) bond length is 2.55 Å. The Ag(9)-N(29) bond length is 2.18 Å. In the tenth Ag site, Ag(10) is bonded in a 6-coordinate geometry to one Ag(11), one Ag(13), one N(24), one N(28), one N(31), and one N(32) atom. The Ag(10)-Ag(11) bond length is 1.30 Å. The Ag(10)-Ag(13) bond length is 1.39 Å. The Ag(10)-N(24) bond length is 2.37 Å. The Ag(10)-N(28) bond length is 2.48 Å. The Ag(10)-N(31) bond length is 2.50 Å. The Ag(10)-N(32) bond length is 2.27 Å. In the eleventh Ag site, Ag(11) is bonded in a distorted rectangular see-saw-like geometry to one Ag(10), one N(24), one N(28), and one H(21) atom. The Ag(11)-N(24) bond length is 2.27 Å. The Ag(11)-N(28) bond length is 2.24 Å. The Ag(11)-H(21) bond length is 2.12 Å. In the twelfth Ag site, Ag(12) is bonded in a 4-coordinate geometry to one Ag(1), one N(10), one N(20), and one H(29) atom. The Ag(12)-N(10) bond length is 2.21 Å. The Ag(12)-N(20) bond length is 2.41 Å. The Ag(12)-H(29) bond length is 2.35 Å. In the thirteenth Ag site, Ag(13) is bonded in a 4-coordinate geometry to one Ag(10), one N(31), one N(32), and one H(18) atom. The Ag(13)-N(31) bond length is 2.02 Å. The Ag(13)-N(32) bond length is 2.26 Å. The Ag(13)-H(18) bond length is 2.36 Å. There are fifty-six 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(8) atom. The C(1)-C(2) bond length is 1.42 Å. The C(1)-C(6) bond length is 1.38 Å. The C(1)-C(8) bond length is 1.47 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(4) is bonded in a distorted single-bond geometry to one C(5) and one H(3) atom. The C(4)-C(5) bond length is 1.37 Å. The C(4)-H(3) bond length is 0.93 Å. In the fourth 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 1.53 Å. In the fifth C site, C(6) is bonded in a distorted single-bond geometry to one C(1), one C(5), and one H(4) atom. The C(6)-H(4) bond length is 0.93 Å. In the sixth C site, C(7) is bonded in a trigonal non-coplanar geometry to one C(5); one H(5); and two equivalent H(6,7) atoms. The C(7)-H(5) bond length is 0.96 Å. Both C(7)-H(6,7) bond lengths are 0.96 Å. In the seventh C site, C(8) is bonded in a distorted trigonal planar geometry to one C(1), one N(1), and one N(4) atom. The C(8)-N(1) bond length is 1.35 Å. The C(8)-N(4) bond length is 1.32 Å. In the eighth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(14), and one C(16) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-C(14) bond length is 1.36 Å. The C(9)-C(16) bond length is 1.47 Å. In the ninth C site, C(10) is bonded in a distorted single-bond geometry to one C(9) and one H(8) atom. The C(10)-H(8) bond length is 0.93 Å. In the tenth C site, C(12) is bonded in a distorted single-bond geometry to one C(13) and one H(10) atom. The C(12)-C(13) bond length is 1.37 Å. The C(12)-H(10) bond length is 0.93 Å. In the eleventh C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(15) atom. The C(13)-C(14) bond length is 1.41 Å. The C(13)-C(15) bond length is 1.49 Å. In the twelfth C site, C(14) is bonded in a distorted single-bond geometry to one C(13), one C(9), and one H(11) atom. The C(14)-H(11) bond length is 0.93 Å. In the thirteenth C site, C(15) is bonded in a trigonal non-coplanar geometry to one C(13), one H(12), one H(13), and one H(14) atom. The C(15)-H(12) bond length is 0.96 Å. The C(15)-H(13) bond length is 0.96 Å. The C(15)-H(14) bond length is 0.96 Å. In the fourteenth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(9), one N(5), and one N(8) atom. The C(16)-N(5) bond length is 1.36 Å. The C(16)-N(8) bond length is 1.33 Å. In the fifteenth C site, C(17) is bonded in a trigonal planar geometry to one C(18), one C(22), and one C(24) atom. The C(17)-C(18) bond length is 1.39 Å. The C(17)-C(22) bond length is 1.39 Å. The C(17)-C(24) bond length is 1.46 Å. In the sixteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(17) and one H(15) atom. The C(18)-H(15) 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(17) atom. The C(20)-C(21) bond length is 1.39 Å. The C(20)-H(17) bond length is 0.93 Å. In the eighteenth C site, C(21) is bonded in a trigonal planar geometry to one C(20), one C(22), and one C(23) atom. The C(21)-C(22) bond length is 1.37 Å. The C(21)-C(23) bond length is 1.49 Å. In the nineteenth C site, C(22) is bonded in a distorted single-bond geometry to one C(17), one C(21), and one H(18) atom. The C(22)-H(18) bond length is 0.93 Å. In the twentieth C site, C(23) is bonded in a trigonal non-coplanar geometry to one C(21), one H(19), one H(20), and one H(21) atom. The C(23)-H(19) bond length is 0.96 Å. The C(23)-H(20) bond length is 0.96 Å. The C(23)-H(21) bond length is 0.96 Å. In the twenty-first C site, C(24) is bonded in a distorted trigonal planar geometry to one C(17), one N(11), and one N(31) atom. The C(24)-N(11) bond length is 1.35 Å. The C(24)-N(31) bond length is 1.36 Å. In the twenty-second C site, C(25) is bonded in a trigonal planar geometry to one C(26), one C(30), and one C(32) atom. The C(25)-C(26) bond length is 1.39 Å. The C(25)-C(30) bond length is 1.39 Å. The C(25)-C(32) bond length is 1.58 Å. In the twenty-third C site, C(26) is bonded in a distorted single-bond geometry to one C(25) and one H(22) atom. The C(26)-H(22) bond length is 0.93 Å. In the twenty-fourth C site, C(28) is bonded in a distorted single-bond geometry to one C(29) and one H(24) atom. The C(28)-C(29) bond length is 1.39 Å. The C(28)-H(24) bond length is 0.93 Å. In the twenty-fifth C site, C(29) is bonded in a trigonal planar geometry to one C(28), one C(30), and one C(31) atom. The C(29)-C(30) bond length is 1.39 Å. The C(29)-C(31) bond length is 1.50 Å. In the twenty-sixth C site, C(30) is bonded in a distorted single-bond geometry to one C(25), one C(29), and one H(25) atom. The C(30)-H(25) bond length is 0.93 Å. In the twenty-seventh C site, C(31) is bonded in a trigonal non-coplanar geometry to one C(29), one H(26), one H(27), and one H(28) atom. The C(31)-H(26) bond length is 0.96 Å. The C(31)-H(27) bond length is 0.96 Å. The C(31)-H(28) bond length is 0.96 Å. In the twenty-eighth C site, C(32) is bonded in a distorted water-like geometry to one C(25), one N(12), and one N(15) atom. The C(32)-N(12) bond length is 1.28 Å. The C(32)-N(15) bond length is 1.36 Å. In the twenty-ninth C site, C(33) is bonded in a trigonal planar geometry to one C(34), one C(38), and one C(40) atom. The C(33)-C(34) bond length is 1.38 Å. The C(33)-C(38) bond length is 1.39 Å. The C(33)-C(40) bond length is 1.47 Å. In the thirtieth C site, C(34) is bonded in a distorted single-bond geometry to one C(33) and one H(29) atom. The C(34)-H(29) bond length is 0.93 Å. In the thirty-first C site, C(36) is bonded in a distorted single-bond geometry to one C(37) and one H(31) atom. The C(36)-C(37) bond length is 1.37 Å. The C(36)-H(31) bond length is 0.93 Å. In the thirty-second C site, C(37) is bonded in a trigonal planar geometry to one C(36), one C(38), and one C(39) atom. The C(37)-C(38) bond length is 1.39 Å. The C(37)-C(39) bond length is 1.52 Å. In the thirty-third C site, C(38) is bonded in a distorted single-bond geometry to one C(33), one C(37), and one H(32) atom. The C(38)-H(32) bond length is 0.93 Å. In the thirty-fourth C site, C(39) is bonded in a trigonal non-coplanar geometry to one C(37) and three equivalent H(33,34,35) atoms. All C(39)-H(33,34,35) bond lengths are 0.96 Å. In the thirty-fifth C site, C(40) is bonded in a distorted trigonal planar geometry to one C(33), one N(20), and one N(22) atom. The C(40)-N(20) bond length is 1.32 Å. The C(40)-N(22) bond length is 1.33 Å. In the thirty-sixth C site, C(41) is bonded in a distorted single-bond geometry to one C(45), one C(46), and one H(36) atom. The C(41)-C(45) bond length is 1.39 Å. The C(41)-C(46) bond length is 1.39 Å. The C(41)-H(36) bond length is 0.93 Å. In the thirty-seventh C site, C(42) is bonded in a distorted single-bond geometry to one C(46) and one H(37) atom. The C(42)-C(46) bond length is 1.39 Å. The C(42)-H(37) bond length is 0.93 Å. In the thirty-eighth C site, C(44) is bonded in a distorted single-bond geometry to one C(45) and one H(39) atom. The C(44)-C(45) bond length is 1.39 Å. The C(44)-H(39) bond length is 0.93 Å. In the thirty-ninth C site, C(45) is bonded in a trigonal planar geometry to one C(41), one C(44), and one C(47) atom. The C(45)-C(47) bond length is 1.51 Å. In the fortieth C site, C(46) is bonded in a trigonal planar geometry to one C(41), one C(42), and one C(48) atom. The C(46)-C(48) bond length is 1.47 Å. In the forty-first C site, C(47) is bonded in a trigonal non-coplanar geometry to one C(45); one H(40); and two equivalent H(41,42) atoms. The C(47)-H(40) bond length is 0.96 Å. Both C(47)-H(41,42) bond lengths are 0.96 Å. In the forty-second C site, C(48) is bonded in a distorted trigonal planar geometry to one C(46), one N(17), and one N(18) atom. The C(48)-N(17) bond length is 1.35 Å. The C(48)-N(18) bond length is 1.30 Å. In the forty-third C site, C(49) is bonded in a trigonal planar geometry to one C(50), one C(54), and one C(56) atom. The C(49)-C(50) bond length is 1.38 Å. The C(49)-C(54) bond length is 1.37 Å. The C(49)-C(56) bond length is 1.51 Å. In the forty-fourth C site, C(50) is bonded in a distorted single-bond geometry to one C(49) and one H(43) atom. The C(50)-H(43) bond length is 0.93 Å. In the forty-fifth C site, C(52) is bonded in a distorted single-bond geometry to one C(53) and one H(45) atom. The C(52)-C(53) bond length is 1.41 Å. The C(52)-H(45) bond length is 0.93 Å. In the forty-sixth C site, C(53) is bonded in a trigonal planar geometry to one C(52), one C(54), and one C(55) atom. The C(53)-C(54) bond length is 1.43 Å. The C(53)-C(55) bond length is 1.50 Å. In the forty-seventh C site, C(54) is bonded in a distorted single-bond geometry to one C(49), one C(53), and one H(46) atom. The C(54)-H(46) bond length is 0.93 Å. In the forty-eighth C site, C(55) is bonded in a trigonal non-coplanar geometry to one C(53); one H(49); and two equivalent H(47,48) atoms. The C(55)-H(49) bond length is 0.96 Å. Both C(55)-H(47,48) bond lengths are 0.96 Å. In the forty-ninth C site, C(56) is bonded in a distorted trigonal planar geometry to one C(49), one N(24), and one N(26) atom. The C(56)-N(24) bond length is 1.33 Å. The C(56)-N(26) bond length is 1.34 Å. In the fiftieth C site, C(57) is bonded in a trigonal planar geometry to one C(58), one C(62), and one C(63) atom. The C(57)-C(58) bond length is 1.40 Å. The C(57)-C(62) bond length is 1.39 Å. The C(57)-C(63) bond length is 1.45 Å. In the fifty-first C site, C(58) is bonded in a distorted single-bond geometry to one C(57) and one H(50) atom. The C(58)-H(50) bond length is 0.93 Å. In the fifty-second C site, C(60) is bonded in a distorted single-bond geometry to one C(61) and one H(52) atom. The C(60)-C(61) bond length is 1.39 Å. The C(60)-H(52) bond length is 0.93 Å. In the fifty-third C site, C(61) is bonded in a trigonal planar geometry to one C(60), one C(62), and one C(64) atom. The C(61)-C(62) bond length is 1.40 Å. The C(61)-C(64) bond length is 1.50 Å. In the fifty-fourth C site, C(62) is bonded in a distorted single-bond geometry to one C(57), one C(61), and one H(53) atom. The C(62)-H(53) bond length is 0.93 Å. In the fifty-fifth C site, C(63) is bonded in a distorted trigonal planar geometry to one C(57), one N(29), and one N(30) atom. The C(63)-N(29) bond length is 1.36 Å. The C(63)-N(30) bond length is 1.30 Å. In the fifty-sixth C site, C(64) is bonded in a trigonal non-coplanar geometry to one C(61); one H(55); and two equivalent H(54,56) atoms. The C(64)-H(55) bond length is 0.96 Å. Both C(64)-H(54,56) bond lengths are 0.96 Å. There are thirty-two inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Ag(3), one C(8), 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 trigonal planar geometry to one Ag(3), one N(1), and one N(3) atom. The N(2)-N(3) bond length is 1.31 Å. In the third N site, N(3) is bonded in a trigonal planar geometry to one Ag(4), one N(2), and one N(4) atom. The N(3)-N(4) bond length is 1.37 Å. In the fourth N site, N(4) is bonded in a 3-coordinate geometry to one Ag(5), one C(8), and one N(3) atom. In the fifth N site, N(5) is bonded in a 3-coordinate geometry to one Ag(7), one C(16), and one N(6) atom. The N(5)-N(6) bond length is 1.35 Å. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Ag(2), one N(5), and one N(7) atom. The N(6)-N(7) bond length is 1.27 Å. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one Ag(5), one N(6), and one N(8) atom. The N(7)-N(8) bond length is 1.39 Å. In the eighth N site, N(8) is bonded in a 3-coordinate geometry to one Ag(4), one C(16), and one N(7) atom. In the ninth N site, N(9) is bonded in a trigonal planar geometry to one Ag(6), one N(10), and one N(31) atom. The N(9)-N(10) bond length is 1.32 Å. The N(9)-N(31) bond length is 1.34 Å. In the tenth N site, N(10) is bonded in a distorted tetrahedral geometry to one Ag(1), one Ag(12), one N(11), and one N(9) atom. The N(10)-N(11) bond length is 1.31 Å. In the eleventh N site, N(11) is bonded in a 3-coordinate geometry to one Ag(7), one C(24), and one N(10) atom. In the twelfth N site, N(12) is bonded in a 3-coordinate geometry to one Ag(1), one C(32), and one N(13) atom. The N(12)-N(13) bond length is 1.37 Å. In the thirteenth N site, N(13) is bonded in a trigonal planar geometry to one Ag(7), one N(12), and one N(14) atom. The N(13)-N(14) bond length is 1.28 Å. In the fourteenth N site, N(14) is bonded in a trigonal planar geometry to one Ag(2), one N(13), and one N(15) atom. The N(14)-N(15) bond length is 1.34 Å. In the fifteenth N site, N(15) is bonded in a distorted single-bond geometry to one C(32) and one N(14) atom. In the sixteenth N site, N(16) is bonded in a distorted trigonal planar geometry to one Ag(3), one N(17), and one N(19) atom. The N(16)-N(17) bond length is 1.36 Å. The N(16)-N(19) bond length is 1.30 Å. In the seventeenth N site, N(17) is bonded in a 2-coordinate geometry to one Ag(4), one C(48), and one N(16) atom. In the eighteenth N site, N(18) is bonded in a distorted trigonal planar geometry to one Ag(5), one C(48), and one N(19) atom. The N(18)-N(19) bond length is 1.34 Å. In the nineteenth N site, N(19) is bonded in a distorted trigonal non-coplanar geometry to one Ag(2), one N(16), and one N(18) atom. In the twentieth N site, N(20) is bonded in a 4-coordinate geometry to one Ag(1), one Ag(12), one C(40), and one N(21) atom. The N(20)-N(21) bond length is 1.35 Å. In the twenty-first N site, N(21) is bonded in a trigonal planar geometry to one Ag(6), one N(20), and one N(23) atom. The N(21)-N(23) bond length is 1.31 Å. In the twenty-second N site, N(22) is bonded in a 3-coordinate geometry to one Ag(9), one C(40), and one N(23) atom. The N(22)-N(23) bond length is 1.33 Å. In the twenty-third N site, N(23) is bonded in a trigonal planar geometry to one Ag(8), one N(21), and one N(22) atom. In the twenty-fourth N site, N(24) is bonded in a 4-coordinate geometry to one Ag(10), one Ag(11), one C(56), and one N(32) atom. The N(24)-N(32) bond length is 1.35 Å. In the twenty-fifth N site, N(25) is bonded in a trigonal non-coplanar geometry to one Ag(9), one N(26), and one N(32) atom. The N(25)-N(26) bond length is 1.35 Å. The N(25)-N(32) bond length is 1.30 Å. In the twenty-sixth N site, N(26) is bonded in a 3-coordinate geometry to one Ag(8), one C(56), and one N(25) atom. In the twenty-seventh N site, N(27) is bonded in a trigonal non-coplanar geometry to one Ag(6), one N(28), and one N(30) atom. The N(27)-N(28) bond length is 1.31 Å. The N(27)-N(30) bond length is 1.35 Å. In the twenty-eighth N site, N(28) is bonded in a 4-coordinate geometry to one Ag(10), one Ag(11), one N(27), and one N(29) atom. The N(28)-N(29) bond length is 1.35 Å. In the twenty-ninth N site, N(29) is bonded in a 3-coordinate geometry to one Ag(9), one C(63), and one N(28) atom. In the thirtieth N site, N(30) is bonded in a distorted trigonal planar geometry to one Ag(8), one C(63), and one N(27) atom. In the thirty-first N site, N(31) is bonded in a 4-coordinate geometry to one Ag(10), one Ag(13), one C(24), and one N(9) atom. In the thirty-second N site, N(32) is bonded in a 4-coordinate geometry to one Ag(10), one Ag(13), one N(24), and one N(25) atom. There are forty-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(3) 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(7) atom. In the fifth H site, H(6,7) is bonded in a single-bond geometry to one C(7) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(10) atom. In the seventh H site, H(10) is bonded in a single-bond geometry to one C(12) atom. In the eighth H site, H(11) is bonded in a single-bond geometry to one C(14) atom. In the ninth H site, H(12) is bonded in a single-bond geometry to one C(15) atom. In the tenth H site, H(13) is bonded in a single-bond geometry to one C(15) atom. In the eleventh H site, H(14) is bonded in a single-bond geometry to one C(15) atom. In the twelfth H site, H(15) is bonded in a single-bond geometry to one C(18) atom. In the thirteenth H site, H(17) is bonded in a single-bond geometry to one C(20) atom. In the fourteenth H site, H(18) is bonded in a single-bond geometry to one Ag(13) and one C(22) atom. In the fifteenth H site, H(19) is bonded in a single-bond geometry to one C(23) atom. In the sixteenth H site, H(20) is bonded in a single-bond geometry to one C(23) atom. In the seventeenth H site, H(21) is bonded in a single-bond geometry to one Ag(11) and one C(23) atom. In the eighteenth H site, H(22) is bonded in a single-bond geometry to one C(26) atom. In the nineteenth H site, H(24) is bonded in a single-bond geometry to one C(28) atom. In the twentieth H site, H(25) is bonded in a single-bond geometry to one C(30) atom. In the twenty-first H site, H(26) is bonded in a single-bond geometry to one C(31) atom. In the twenty-second H site, H(27) is bonded in a single-bond geometry to one C(31) atom. In the twenty-third H site, H(28) is bonded in a single-bond geometry to one C(31) atom. In the twenty-fourth H site, H(29) is bonded in a single-bond geometry to one Ag(12) and one C(34) atom. In the twenty-fifth H site, H(31) is bonded in a single-bond geometry to one C(36) atom. In the twenty-sixth H site, H(32) is bonded in a single-bond geometry to one C(38) atom. In the twenty-seventh H site, H(33,34,35) is bonded in a single-bond geometry to one C(39) atom. In the twenty-eighth H site, H(36) is bonded in a single-bond geometry to one C(41) atom. In the twenty-ninth H site, H(37) is bonded in a single-bond geometry to one C(42) atom. In the thirtieth H site, H(39) is bonded in a single-bond geometry to one C(44) atom. In the thirty-first H site, H(40) is bonded in a single-bond geometry to one C(47) atom. In the thirty-second H site, H(41,42) is bonded in a single-bond geometry to one C(47) atom. In the thirty-third H site, H(43) is bonded in a single-bond geometry to one C(50) atom. In the thirty-fourth H site, H(45) is bonded in a single-bond geometry to one C(52) atom. In the thirty-fifth H site, H(46) is bonded in a single-bond geometry to one C(54) atom. In the thirty-sixth H site, H(47,48) is bonded in a single-bond geometry to one C(55) atom. In the thirty-seventh H site, H(49) is bonded in a single-bond geometry to one C(55) atom. In the thirty-eighth H site, H(50) is bonded in a single-bond geometry to one C(58) atom. In the thirty-ninth H site, H(52) is bonded in a single-bond geometry to one C(60) atom. In the fortieth H site, H(53) is bonded in a single-bond geometry to one C(62) atom. In the forty-first H site, H(54,56) is bonded in a single-bond geometry to one C(64) atom. In the forty-second H site, H(55) is bonded in a single-bond geometry to one C(64) atom. Linkers: 21 Cc1cccc(C2=NN=N[N]2)c1 ,7 Cc1cccc(C2=N[N]N=N2)c1. Metal clusters: 52 [Ag]. The MOF has largest included sphere 8.53 A, density 1.73 g/cm3, surface area 2966.99 m2/g, accessible volume 0.28 cm3/g

UMUBOV_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 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(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 1.43 Å. Both C(10)-C(9) bond lengths are 1.40 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 1.41 Å. The C(11)-O(3) bond length is 1.38 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 1.44 Å. In the fourth 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 1.25 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 1.39 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 1.34 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 1.44 Å. The C(5)-C(8) bond length is 1.50 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 1.41 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: 9 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 10.36 A, density 0.58 g/cm3, surface area 4455.68 m2/g, accessible volume 1.12 cm3/g

BOWRAH_clean

Fe3B2P4(HO5)4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(5), one O(8), and one O(9) atom to form FeO5 square pyramids that share a cornercorner with one B(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, and corners with three equivalent P(1)O4 tetrahedra. The Fe(1)-O(1) bond length is 2.03 Å. The Fe(1)-O(10) bond length is 1.94 Å. The Fe(1)-O(5) bond length is 1.99 Å. The Fe(1)-O(8) bond length is 2.00 Å. The Fe(1)-O(9) bond length is 1.91 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(3), two equivalent O(6), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent B(1)O4 tetrahedra and corners with four equivalent P(2)O4 tetrahedra. Both Fe(2)-O(3) bond lengths are 2.03 Å. Both Fe(2)-O(6) bond lengths are 2.08 Å. Both Fe(2)-O(7) bond lengths are 1.92 Å. B(1) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form BO4 tetrahedra that share a cornercorner with one Fe(2)O6 octahedra, a cornercorner with one Fe(1)O5 square pyramid, a cornercorner with one P(1)O4 tetrahedra, and a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. The B(1)-O(1) bond length is 1.47 Å. The B(1)-O(2) bond length is 1.48 Å. The B(1)-O(4) bond length is 1.48 Å. The B(1)-O(6) bond length is 1.47 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(2), one O(5), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent Fe(1)O5 square pyramids and a cornercorner with one B(1)O4 tetrahedra. The P(1)-O(10) bond length is 1.52 Å. The P(1)-O(2) bond length is 1.56 Å. The P(1)-O(5) bond length is 1.53 Å. The P(1)-O(8) bond length is 1.54 Å. In the second P site, P(2) is bonded to one O(3), one O(4), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(2)O6 octahedra, a cornercorner with one Fe(1)O5 square pyramid, and a cornercorner with one B(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-55°. The P(2)-O(3) bond length is 1.52 Å. The P(2)-O(4) bond length is 1.56 Å. The P(2)-O(7) bond length is 1.52 Å. The P(2)-O(9) bond length is 1.52 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(6) atom. The H(1)-O(6) bond length is 0.70 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) atom. The H(2)-O(1) bond length is 0.82 Å. There are ten inequivalent O sites. In the first O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Fe(2) and one P(2) atom. In the second O site, O(8) is bonded in a 2-coordinate geometry to one Fe(1) and one P(1) atom. In the third O site, O(9) is bonded in a distorted linear geometry to one Fe(1) and one P(2) atom. In the fourth O site, O(10) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the fifth O site, O(1) is bonded in a 3-coordinate geometry to one Fe(1), one B(1), and one H(2) atom. In the sixth O site, O(2) is bonded in a bent 120 degrees geometry to one B(1) and one P(1) atom. In the seventh O site, O(3) is bonded in a bent 120 degrees geometry to one Fe(2) and one P(2) atom. In the eighth O site, O(4) is bonded in a bent 120 degrees geometry to one B(1) and one P(2) atom. In the ninth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the tenth O site, O(6) is bonded in a 3-coordinate geometry to one Fe(2), one B(1), and one H(1) atom. Linkers: 4 O[B](OP(=O)([O])[O])(OP(=O)([O])[O])O. Metal clusters: 6 [Fe]. The MOF has largest included sphere 4.52 A, density 2.31 g/cm3, surface area 2168.99 m2/g, accessible volume 0.10 cm3/g

NOHKOM_clean

NaGdC8(NO4)2 crystallizes in the orthorhombic Pnma space group. Na(1) is bonded in a 3-coordinate geometry to one O(3) and two equivalent O(2) atoms. The Na(1)-O(3) bond length is 2.79 Å. Both Na(1)-O(2) bond lengths are 2.60 Å. Gd(1) is bonded in a 7-coordinate geometry to one N(1), one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms. The Gd(1)-N(1) bond length is 2.53 Å. The Gd(1)-O(3) bond length is 2.39 Å. The Gd(1)-O(4) bond length is 2.39 Å. Both Gd(1)-O(1) bond lengths are 2.40 Å. Both Gd(1)-O(2) bond lengths are 2.56 Å. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(3), and one O(5) atom. The C(1)-C(3) bond length is 1.48 Å. The C(1)-O(3) bond length is 1.28 Å. The C(1)-O(5) bond length is 1.23 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(4), and one O(6) atom. The C(2)-C(4) bond length is 1.54 Å. The C(2)-O(4) bond length is 1.21 Å. The C(2)-O(6) bond length is 1.24 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(1), one C(5), and one N(1) atom. The C(3)-C(5) bond length is 1.40 Å. The C(3)-N(1) bond length is 1.35 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(2), one C(6), and one N(1) atom. The C(4)-C(6) bond length is 1.34 Å. The C(4)-N(1) bond length is 1.33 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(3), one C(7), and one N(2) atom. The C(5)-C(7) bond length is 1.51 Å. The C(5)-N(2) bond length is 1.32 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(4), one C(8), and one N(2) atom. The C(6)-C(8) bond length is 1.51 Å. The C(6)-N(2) bond length is 1.36 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(5) and two equivalent O(1) atoms. Both C(7)-O(1) bond lengths are 1.26 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(6) and two equivalent O(2) atoms. Both C(8)-O(2) bond lengths are 1.28 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted bent 120 degrees geometry to one Gd(1), one C(3), and one C(4) atom. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one C(5) and one C(6) atom. There are six inequivalent O sites. In the first O site, O(3) is bonded in a distorted single-bond geometry to one Na(1), one Gd(1), and one C(1) atom. In the second O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Gd(1) and one C(2) atom. In the third O site, O(5) is bonded in a single-bond geometry to one C(1) atom. In the fourth O site, O(6) is bonded in a single-bond geometry to one C(2) atom. In the fifth O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Gd(1) and one C(7) atom. In the sixth O site, O(2) is bonded in a distorted single-bond geometry to one Na(1), one Gd(1), and one C(8) atom. Linkers: 4 [O]C(=O)c1nc(C([O])=O)c(C([O])=O)nc1C([O])=O. Metal clusters: 4 [Na] ,4 [Gd]. The MOF has largest included sphere 4.48 A, density 1.95 g/cm3, surface area 2544.93 m2/g, accessible volume 0.14 cm3/g

QUSQIG_clean

Ir2ZnC56H32(NO)8(CH)12 crystallizes in the tetragonal I4_1cd space group. The structure consists of ninety-six 02329_fluka molecules inside a Ir2ZnC56H32(NO)8 framework. In each Ir2ZnC56H32(NO)8 framework, Ir(1) is bonded in an octahedral geometry to one C(16), one C(5), one N(1), one N(2), one N(3), and one N(4) atom. The Ir(1)-C(16) bond length is 2.03 Å. The Ir(1)-C(5) bond length is 2.03 Å. The Ir(1)-N(1) bond length is 2.14 Å. The Ir(1)-N(2) bond length is 2.14 Å. The Ir(1)-N(3) bond length is 2.05 Å. The Ir(1)-N(4) bond length is 2.04 Å. Zn(1) is bonded in a tetrahedral geometry to two equivalent O(2) and two equivalent O(4) atoms. Both Zn(1)-O(2) bond lengths are 1.95 Å. Both Zn(1)-O(4) bond lengths are 1.95 Å. There are twenty-eight inequivalent C sites. In the first C site, C(10) is bonded in a distorted single-bond geometry to one C(3) and one H(4) atom. The C(10)-C(3) bond length is 1.38 Å. The C(10)-H(4) bond length is 0.93 Å. In the second C site, C(12) is bonded in a distorted trigonal planar geometry to one C(1), one C(20), and one H(6) atom. The C(12)-C(1) bond length is 1.34 Å. The C(12)-C(20) bond length is 1.37 Å. The C(12)-H(6) bond length is 0.93 Å. In the third C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(4), one N(2), and one H(7) atom. The C(13)-C(4) bond length is 1.40 Å. The C(13)-N(2) bond length is 1.34 Å. The C(13)-H(7) bond length is 0.93 Å. In the fourth C site, C(14) is bonded in a distorted single-bond geometry to one C(6) and one H(8) atom. The C(14)-C(6) bond length is 1.39 Å. The C(14)-H(8) bond length is 0.93 Å. In the fifth C site, C(15) is bonded in a distorted trigonal planar geometry to one C(23), one C(33), and one H(9) atom. The C(15)-C(23) bond length is 1.37 Å. The C(15)-C(33) bond length is 1.35 Å. The C(15)-H(9) bond length is 0.93 Å. In the sixth C site, C(16) is bonded in a trigonal planar geometry to one Ir(1), one C(32), and one C(8) atom. The C(16)-C(32) bond length is 1.36 Å. The C(16)-C(8) bond length is 1.42 Å. In the seventh C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(3), and one O(4) atom. The C(18)-C(4) bond length is 1.51 Å. The C(18)-O(3) bond length is 1.22 Å. The C(18)-O(4) bond length is 1.27 Å. In the eighth C site, C(19) is bonded in a distorted trigonal planar geometry to one C(26), one C(3), and one N(4) atom. The C(19)-C(26) bond length is 1.38 Å. The C(19)-C(3) bond length is 1.50 Å. The C(19)-N(4) bond length is 1.35 Å. In the ninth C site, C(20) is bonded in a distorted single-bond geometry to one C(12), one C(29), and one H(11) atom. The C(20)-C(29) bond length is 1.36 Å. The C(20)-H(11) bond length is 0.93 Å. In the tenth C site, C(21) is bonded in a distorted single-bond geometry to one C(4) and one H(12) atom. The C(21)-C(4) bond length is 1.37 Å. The C(21)-H(12) bond length is 0.93 Å. In the eleventh C site, C(23) is bonded in a distorted single-bond geometry to one C(15) and one H(14) atom. The C(23)-H(14) bond length is 0.93 Å. In the twelfth C site, C(26) is bonded in a distorted single-bond geometry to one C(19) and one H(17) atom. The C(26)-H(17) bond length is 0.93 Å. In the thirteenth C site, C(30) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(30)-C(1) bond length is 1.49 Å. The C(30)-O(1) bond length is 1.23 Å. The C(30)-O(2) bond length is 1.31 Å. In the fourteenth C site, C(31) is bonded in a distorted trigonal planar geometry to one C(27), one C(8), and one N(3) atom. The C(31)-C(27) bond length is 1.39 Å. The C(31)-C(8) bond length is 1.49 Å. The C(31)-N(3) bond length is 1.38 Å. In the fifteenth C site, C(32) is bonded in a distorted single-bond geometry to one C(16) and one H(20) atom. The C(32)-H(20) bond length is 0.93 Å. In the sixteenth C site, C(33) is bonded in a distorted bent 120 degrees geometry to one C(15), one N(3), and one H(21) atom. The C(33)-N(3) bond length is 1.32 Å. The C(33)-H(21) bond length is 0.93 Å. In the seventeenth C site, C(34) is bonded in a distorted bent 120 degrees geometry to one C(1), one N(1), and one H(22) atom. The C(34)-C(1) bond length is 1.38 Å. The C(34)-N(1) bond length is 1.33 Å. The C(34)-H(22) bond length is 0.93 Å. In the eighteenth C site, C(25) is bonded in a distorted single-bond geometry to one C(8) and one H(16) atom. The C(25)-C(8) bond length is 1.39 Å. The C(25)-H(16) bond length is 0.93 Å. In the nineteenth C site, C(27) is bonded in a distorted single-bond geometry to one C(31) and one H(18) atom. The C(27)-H(18) bond length is 0.93 Å. In the twentieth C site, C(29) is bonded in a distorted trigonal planar geometry to one C(20), one C(6), and one N(1) atom. The C(29)-C(6) bond length is 1.48 Å. The C(29)-N(1) bond length is 1.37 Å. In the twenty-first C site, C(1) is bonded in a trigonal planar geometry to one C(12), one C(30), and one C(34) atom. In the twenty-second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(1) atom. The C(2)-N(4) bond length is 1.35 Å. The C(2)-H(1) bond length is 0.93 Å. In the twenty-third C site, C(3) is bonded in a trigonal planar geometry to one C(10), one C(19), and one C(5) atom. The C(3)-C(5) bond length is 1.42 Å. In the twenty-fourth C site, C(4) is bonded in a trigonal planar geometry to one C(13), one C(18), and one C(21) atom. In the twenty-fifth C site, C(5) is bonded in a trigonal planar geometry to one Ir(1), one C(3), and one C(7) atom. The C(5)-C(7) bond length is 1.42 Å. In the twenty-sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(14), one C(29), and one N(2) atom. The C(6)-N(2) bond length is 1.35 Å. In the twenty-seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(5) and one H(2) atom. The C(7)-H(2) bond length is 0.93 Å. In the twenty-eighth C site, C(8) is bonded in a trigonal planar geometry to one C(16), one C(25), and one C(31) atom. There are four inequivalent N sites. In the first N site, N(2) is bonded in a trigonal planar geometry to one Ir(1), one C(13), and one C(6) atom. In the second N site, N(3) is bonded in a trigonal planar geometry to one Ir(1), one C(31), and one C(33) atom. In the third N site, N(4) is bonded in a trigonal planar geometry to one Ir(1), one C(19), and one C(2) atom. In the fourth N site, N(1) is bonded in a trigonal planar geometry to one Ir(1), one C(29), and one C(34) atom. There are sixteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(7) 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(6) is bonded in a single-bond geometry to one C(12) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(13) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(14) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(15) atom. In the eighth H site, H(11) is bonded in a single-bond geometry to one C(20) atom. In the ninth H site, H(12) is bonded in a single-bond geometry to one C(21) atom. In the tenth H site, H(14) is bonded in a single-bond geometry to one C(23) atom. In the eleventh H site, H(16) is bonded in a single-bond geometry to one C(25) atom. In the twelfth H site, H(17) is bonded in a single-bond geometry to one C(26) atom. In the thirteenth H site, H(18) is bonded in a single-bond geometry to one C(27) 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. There are four inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one C(30) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(30) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(18) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(18) atom. Linkers: 16 [O]C(=O)c1ccc(-c2ccc(C([O])=O)cn2)nc1. Metal clusters: 8 O=[C]O[Zn](O[C]=O)(O[C]=O)O[C]=O. RCSR code: dia. The MOF has largest included sphere 4.54 A, density 1.43 g/cm3, surface area 3838.22 m2/g, accessible volume 0.24 cm3/g

COXHED_clean

Co(CO2)3 crystallizes in the cubic I4_132 space group. Co(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. All Co(1)-O(1) bond lengths are 2.10 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 1.24 Å. O(1) is bonded in a bent 120 degrees geometry to one Co(1) and one C(1) atom. Linkers: 12 [O]C(=O)C([O])=O. Metal clusters: 8 [Co]. The MOF has largest included sphere 8.71 A, density 0.69 g/cm3, surface area 3259.19 m2/g, accessible volume 1.19 cm3/g

IPIJEY_clean

Zn2C21H11(N2O)4(CH)3 crystallizes in the orthorhombic Pbca space group. The structure consists of twenty-four 02329_fluka molecules inside a Zn2C21H11(N2O)4 framework. In the Zn2C21H11(N2O)4 framework, there are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted trigonal pyramidal geometry to one N(1), one N(2), one N(3), and one O(4) atom. The Zn(1)-N(1) bond length is 2.08 Å. The Zn(1)-N(2) bond length is 2.19 Å. The Zn(1)-N(3) bond length is 2.02 Å. The Zn(1)-O(4) bond length is 1.96 Å. In the second Zn site, Zn(2) is bonded in a tetrahedral geometry to one N(5), one N(6), one N(8), and one O(1) atom. The Zn(2)-N(5) bond length is 1.99 Å. The Zn(2)-N(6) bond length is 2.02 Å. The Zn(2)-N(8) bond length is 1.97 Å. The Zn(2)-O(1) bond length is 1.91 Å. There are twenty-one inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one N(2), and one H(1) atom. The C(1)-C(2) bond length is 1.38 Å. The C(1)-N(2) bond length is 1.34 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one C(3), and one H(2) atom. The C(2)-C(3) bond length is 1.35 Å. The C(2)-H(2) bond length is 0.93 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(3) atom. The C(3)-H(3) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(5) and one H(4) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-H(4) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one C(6), and one N(2) atom. The C(5)-C(6) bond length is 1.48 Å. The C(5)-N(2) bond length is 1.33 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 1.33 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(6) and one H(5) atom. The C(7)-H(5) bond length is 0.93 Å. In the eighth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(8) atom. The C(10)-N(1) bond length is 1.33 Å. The C(10)-H(8) bond length is 0.93 Å. In the ninth C site, C(11) is bonded in a distorted trigonal planar geometry to one C(12), one C(17), and one N(3) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-C(17) bond length is 1.38 Å. The C(11)-N(3) bond length is 1.37 Å. In the tenth C site, C(12) is bonded in a distorted single-bond geometry to one C(11), one C(13), and one H(9) atom. The C(12)-C(13) bond length is 1.37 Å. The C(12)-H(9) bond length is 0.93 Å. In the eleventh C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(15) atom. The C(13)-C(14) bond length is 1.51 Å. The C(13)-C(15) bond length is 1.41 Å. In the twelfth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(3), and one O(4) atom. The C(14)-O(3) bond length is 1.23 Å. The C(14)-O(4) bond length is 1.26 Å. In the thirteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(13) and one H(10) atom. The C(15)-H(10) bond length is 0.93 Å. In the fourteenth C site, C(17) is bonded in a distorted single-bond geometry to one C(11) and one N(5) atom. The C(17)-N(5) bond length is 1.36 Å. In the fifteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(19), one O(1), and one O(2) atom. The C(18)-C(19) bond length is 1.51 Å. The C(18)-O(1) bond length is 1.27 Å. The C(18)-O(2) bond length is 1.22 Å. In the sixteenth C site, C(19) is bonded in a trigonal planar geometry to one C(18), one C(20), and one C(24) atom. The C(19)-C(20) bond length is 1.41 Å. The C(19)-C(24) bond length is 1.36 Å. In the seventeenth C site, C(22) is bonded in a distorted single-bond geometry to one C(21), one C(23), and one N(8) atom. The C(22)-C(21) bond length is 1.39 Å. The C(22)-C(23) bond length is 1.39 Å. The C(22)-N(8) bond length is 1.36 Å. In the eighteenth C site, C(23) is bonded in a distorted single-bond geometry to one C(22), one C(24), and one N(6) atom. The C(23)-C(24) bond length is 1.40 Å. The C(23)-N(6) bond length is 1.36 Å. In the nineteenth C site, C(24) is bonded in a distorted single-bond geometry to one C(19), one C(23), and one H(14) atom. The C(24)-H(14) bond length is 0.93 Å. In the twentieth C site, C(20) is bonded in a distorted single-bond geometry to one C(19) and one H(12) atom. The C(20)-H(12) bond length is 0.93 Å. In the twenty-first C site, C(21) is bonded in a distorted single-bond geometry to one C(22) and one H(13) atom. The C(21)-H(13) bond length is 0.93 Å. There are eight inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(1), one C(10), 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(1), and one C(5) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(11), 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(3) and one N(5) atom. The N(4)-N(5) bond length is 1.33 Å. In the fifth N site, N(5) is bonded in a distorted trigonal planar geometry to one Zn(2), 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 Zn(2), one C(23), 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 1.33 Å. In the eighth N site, N(8) is bonded in a distorted trigonal planar geometry to one Zn(2), one C(22), and one N(7) atom. There are eleven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(7) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(10) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(12) atom. In the eighth H site, H(10) is bonded in a single-bond geometry to one C(15) atom. In the ninth H site, H(12) is bonded in a single-bond geometry to one C(20) atom. In the tenth H site, H(13) is bonded in a single-bond geometry to one C(21) atom. In the eleventh H site, H(14) is bonded in a single-bond geometry to one C(24) 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(2) and one C(18) atom. In the second O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(14) atom. In the third O site, O(2) is bonded in a single-bond geometry to one C(18) atom. In the fourth O site, O(3) is bonded in a single-bond geometry to one C(14) atom. Linkers: 6 [O]C(=O)C1=CC2=NN=N[C]2C=C1 ,1 [O]C(=O)[C]1C=CC2=NN=NC2=C1 ,3 [O]C(=O)C1=CC=C2N=NN=C2[CH]1 ,1 [O]C(=O)c1ccc2c(c1)[N]N=N2 ,3 [O]C(=O)c1ccc2c(c1)=N[N]N=2 ,2 [O]C(=O)C1=C[CH]C2=NN=NC2=C1. Metal clusters: 16 O=[C]O[Zn]. The MOF has largest included sphere 5.91 A, density 1.34 g/cm3, surface area 4271.63 m2/g, accessible volume 0.39 cm3/g

QOFLAA_clean

CuC4H2(NO)2 crystallizes in the tetragonal I4_1/a space group. Cu(1) is bonded in a rectangular see-saw-like geometry to one N(1), one N(2), one O(1), and one O(2) atom. The Cu(1)-N(1) bond length is 1.97 Å. The Cu(1)-N(2) bond length is 1.96 Å. The Cu(1)-O(1) bond length is 1.95 Å. The Cu(1)-O(2) bond length is 2.02 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(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 1.26 Å. The C(1)-O(2) bond length is 1.25 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(3), one C(4), and one H(2) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-C(4) bond length is 1.40 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 C(2), one N(1), and one H(1) atom. The C(3)-N(1) bond length is 1.36 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(1), one C(2), and one N(2) atom. The C(4)-N(2) bond length is 1.36 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(3), and one N(2) atom. The N(1)-N(2) bond length is 1.35 Å. In the second N site, N(2) is bonded in a 3-coordinate geometry to one Cu(1), one C(4), and one N(1) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cu(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(1) atom. Linkers: 2 [O]C(=O)C1=C[CH]N=N1 ,1 [O]C(=O)C1=CC=N[N]1 ,3 [O]C(=O)C1=NN=C[CH]1 ,1 [O]C(=O)[C]1C=CN=N1 ,1 [O]C(=O)C1=N[N]C=C1. Metal clusters: 8 [Cu]. The MOF has largest included sphere 9.67 A, density 0.77 g/cm3, surface area 3403.31 m2/g, accessible volume 0.97 cm3/g

GAGTAM_clean

Th2H9(C3O2)9 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(14), one O(2), one O(3), one O(5), one O(7), and one O(8) atom. The Th(1)-O(1) bond length is 2.37 Å. The Th(1)-O(11) bond length is 2.32 Å. The Th(1)-O(14) bond length is 2.56 Å. The Th(1)-O(2) bond length is 2.38 Å. The Th(1)-O(3) bond length is 2.53 Å. The Th(1)-O(5) bond length is 2.53 Å. The Th(1)-O(7) bond length is 2.50 Å. The Th(1)-O(8) bond length is 2.39 Å. In the second Th site, Th(2) is bonded in a 7-coordinate geometry to one O(10), one O(12), one O(13), one O(15), one O(4), one O(6), and one O(9) atom. The Th(2)-O(10) bond length is 2.39 Å. The Th(2)-O(12) bond length is 2.39 Å. The Th(2)-O(13) bond length is 2.55 Å. The Th(2)-O(15) bond length is 2.52 Å. The Th(2)-O(4) bond length is 2.40 Å. The Th(2)-O(6) bond length is 2.31 Å. The Th(2)-O(9) 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(4), one C(6), and one H(1) atom. The C(1)-C(4) bond length is 1.39 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 second C site, C(2) is bonded in a distorted single-bond geometry to one C(10), one C(6), and one H(2) atom. The C(2)-C(10) bond length is 1.39 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 third C site, C(3) is bonded in a trigonal planar geometry to one C(11), one C(7), and one C(8) atom. The C(3)-C(11) bond length is 1.39 Å. The C(3)-C(7) bond length is 1.48 Å. The C(3)-C(8) bond length is 1.41 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(1), one C(20), and one C(23) atom. The C(4)-C(20) bond length is 1.40 Å. The C(4)-C(23) bond length is 1.51 Å. In the fifth C site, C(5) is bonded in a bent 120 degrees geometry to one C(19), one O(1), and one O(10) atom. The C(5)-C(19) bond length is 1.50 Å. The C(5)-O(1) bond length is 1.25 Å. The C(5)-O(10) bond length is 1.24 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(1), one C(16), and one C(2) atom. The C(6)-C(16) bond length is 1.48 Å. In the seventh C site, C(7) is bonded in a bent 120 degrees geometry to one C(3), one O(2), and one O(4) atom. The C(7)-O(2) bond length is 1.26 Å. The C(7)-O(4) bond length is 1.25 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(13), one C(3), and one H(3) atom. The C(8)-C(13) bond length is 1.39 Å. 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(12), one C(19), and one H(4) atom. The C(9)-C(12) bond length is 1.39 Å. The C(9)-C(19) bond length is 1.39 Å. The C(9)-H(4) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(2), one C(20), and one C(26) atom. The C(10)-C(20) bond length is 1.38 Å. The C(10)-C(26) bond length is 1.51 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(17), one C(3), and one H(5) atom. The C(11)-C(17) bond length is 1.40 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(14), one C(27), and one C(9) atom. The C(12)-C(14) bond length is 1.40 Å. The C(12)-C(27) bond length is 1.48 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(22), one C(24), and one C(8) atom. The C(13)-C(22) bond length is 1.38 Å. The C(13)-C(24) bond length is 1.48 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(12), one C(21), and one H(6) atom. The C(14)-C(21) bond length is 1.39 Å. 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(17), one O(3), and one O(7) atom. The C(15)-C(17) bond length is 1.50 Å. The C(15)-O(3) bond length is 1.24 Å. The C(15)-O(7) bond length is 1.28 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(8), and one O(9) atom. The C(16)-O(8) bond length is 1.28 Å. The C(16)-O(9) bond length is 1.24 Å. In the seventeenth C site, C(17) is bonded in a trigonal planar geometry to one C(11), one C(15), and one C(22) atom. The C(17)-C(22) bond length is 1.40 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(19), one C(21), and one H(7) atom. The C(18)-C(19) bond length is 1.39 Å. The C(18)-C(21) bond length is 1.40 Å. The C(18)-H(7) bond length is 0.93 Å. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one C(18), one C(5), and one C(9) atom. In the twentieth C site, C(20) is bonded in a single-bond geometry to one C(10), one C(4), 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(14), one C(18), and one C(25) atom. The C(21)-C(25) bond length is 1.51 Å. In the twenty-second C site, C(22) is bonded in a distorted single-bond geometry to one C(13), one C(17), 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 bent 120 degrees geometry to one C(4), one O(11), and one O(17) atom. The C(23)-O(11) bond length is 1.27 Å. The C(23)-O(17) bond length is 1.21 Å. In the twenty-fourth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(14), and one O(5) atom. The C(24)-O(14) bond length is 1.27 Å. The C(24)-O(5) bond length is 1.26 Å. In the twenty-fifth C site, C(25) is bonded in a distorted bent 120 degrees geometry to one C(21), one O(12), and one O(18) atom. The C(25)-O(12) bond length is 1.28 Å. The C(25)-O(18) bond length is 1.30 Å. In the twenty-sixth C site, C(26) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(16), and one O(6) atom. The C(26)-O(16) bond length is 1.22 Å. The C(26)-O(6) bond length is 1.28 Å. In the twenty-seventh C site, C(27) is bonded in a distorted bent 120 degrees geometry to one C(12), one O(13), and one O(15) atom. The C(27)-O(13) bond length is 1.26 Å. The C(27)-O(15) bond length is 1.27 Å. There are nine 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(8) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(11) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(14) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(18) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(20) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(22) atom. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Th(1) and one C(5) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Th(1) and one C(7) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Th(1) and one C(15) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Th(2) and one C(7) atom. In the fifth O site, O(5) is bonded in a distorted L-shaped geometry to one Th(1) and one C(24) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Th(2) and one C(26) atom. In the seventh O site, O(7) is bonded in a distorted L-shaped geometry to one Th(1) and one C(15) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Th(1) and one C(16) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Th(2) and one C(16) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Th(2) and one C(5) atom. In the eleventh O site, O(11) is bonded in a distorted linear geometry to one Th(1) and one C(23) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Th(2) and one C(25) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Th(2) and one C(27) atom. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one Th(1) and one C(24) atom. In the fifteenth O site, O(15) is bonded in an L-shaped geometry to one Th(2) and one C(27) atom. In the sixteenth O site, O(16) is bonded in a single-bond geometry to one C(26) atom. In the seventeenth O site, O(17) is bonded in a single-bond geometry to one C(23) atom. In the eighteenth O site, O(18) is bonded in a single-bond geometry to one C(25) atom. Linkers: 11 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1 ,1 [O]C(=O)c1cc([C]=O)cc(C([O])=O)c1. Metal clusters: 4 [O][C]O[Th]12(O[C]=O)(O[C]=O)O[C]O[Th](O[C]=O)(O[C]=O)(O[C]=O)(O[C]O1)O[C]O2. The MOF has largest included sphere 5.81 A, density 1.65 g/cm3, surface area 2698.17 m2/g, accessible volume 0.33 cm3/g

IVARUT_clean

CdC18H20(NO)4(CH2)2(CH)8 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four 02329_fluka molecules, four isobutylene molecules, and two CdC18H20(NO)4 clusters. In each CdC18H20(NO)4 cluster, Cd(1) is bonded in a 6-coordinate geometry to one N(1), one N(3), one O(1), one O(2), one O(3), and one O(4) atom. The Cd(1)-N(1) bond length is 2.29 Å. The Cd(1)-N(3) bond length is 2.30 Å. The Cd(1)-O(1) bond length is 2.35 Å. The Cd(1)-O(2) bond length is 2.44 Å. The Cd(1)-O(3) bond length is 2.22 Å. The Cd(1)-O(4) bond length is 2.56 Å. There are eighteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one N(1), and one H(1) atom. The C(1)-C(2) bond length is 1.38 Å. The C(1)-N(1) bond length is 1.34 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(2) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-H(2) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(6) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-C(6) bond length is 1.51 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one H(3) atom. The C(4)-C(5) bond length is 1.37 Å. The C(4)-H(3) bond length is 0.93 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(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 3-coordinate geometry to one C(3); one N(2); and two equivalent H(5,6) atoms. The C(6)-N(2) bond length is 1.47 Å. Both C(6)-H(5,6) bond lengths are 0.97 Å. In the seventh C site, C(7) is bonded in a 3-coordinate geometry to one N(2) and two equivalent H(7,8) atoms. The C(7)-N(2) bond length is 1.47 Å. Both C(7)-H(7,8) bond lengths are 0.97 Å. In the eighth C site, C(8) is bonded in a 3-coordinate geometry to one N(2) and two equivalent H(9,10) atoms. The C(8)-N(2) bond length is 1.47 Å. Both C(8)-H(9,10) bond lengths are 0.97 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(9)-O(1) bond length is 1.26 Å. The C(9)-O(2) bond length is 1.26 Å. In the tenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(15)-O(3) bond length is 1.26 Å. The C(15)-O(4) bond length is 1.25 Å. In the eleventh C site, C(21) is bonded in a distorted trigonal planar geometry to one C(22), one N(3), and one H(23) atom. The C(21)-C(22) bond length is 1.37 Å. The C(21)-N(3) bond length is 1.34 Å. The C(21)-H(23) bond length is 0.93 Å. In the twelfth C site, C(22) is bonded in a distorted single-bond geometry to one C(21), one C(23), and one H(24) atom. The C(22)-C(23) bond length is 1.38 Å. The C(22)-H(24) bond length is 0.93 Å. In the thirteenth 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 1.38 Å. The C(23)-C(26) bond length is 1.51 Å. In the fourteenth C site, C(24) is bonded in a distorted single-bond geometry to one C(23), one C(25), and one H(25) atom. The C(24)-C(25) bond length is 1.38 Å. The C(24)-H(25) bond length is 0.93 Å. In the fifteenth C site, C(25) is bonded in a distorted trigonal planar geometry to one C(24), one N(3), and one H(26) atom. The C(25)-N(3) bond length is 1.34 Å. The C(25)-H(26) bond length is 0.93 Å. In the sixteenth C site, C(26) is bonded in a 3-coordinate geometry to one C(23); one N(4); and two equivalent H(27,28) atoms. The C(26)-N(4) bond length is 1.47 Å. Both C(26)-H(27,28) bond lengths are 0.97 Å. In the seventeenth C site, C(27) is bonded in a 3-coordinate geometry to one N(4) and two equivalent H(29,30) atoms. The C(27)-N(4) bond length is 1.47 Å. Both C(27)-H(29,30) bond lengths are 0.97 Å. In the eighteenth C site, C(28) is bonded in a 3-coordinate geometry to one N(4) and two equivalent H(31,32) atoms. The C(28)-N(4) bond length is 1.48 Å. Both C(28)-H(31,32) bond lengths are 0.97 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(1), and one C(5) atom. In the second N site, N(2) is bonded in a trigonal non-coplanar geometry to one C(6), one C(7), and one C(8) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cd(1), one C(21), and one C(25) atom. In the fourth N site, N(4) is bonded in a trigonal non-coplanar geometry to one C(26), one C(27), and one C(28) 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(4) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the fourth H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(5,6) is bonded in a single-bond geometry to one C(6) atom. In the sixth H site, H(7,8) is bonded in a single-bond geometry to one C(7) atom. In the seventh H site, H(9,10) is bonded in a single-bond geometry to one C(8) atom. In the eighth H site, H(23) is bonded in a single-bond geometry to one C(21) atom. In the ninth H site, H(24) is bonded in a single-bond geometry to one C(22) atom. In the tenth H site, H(25) is bonded in a single-bond geometry to one C(24) atom. In the eleventh H site, H(26) is bonded in a single-bond geometry to one C(25) atom. In the twelfth H site, H(27,28) is bonded in a single-bond geometry to one C(26) atom. In the thirteenth H site, H(29,30) is bonded in a single-bond geometry to one C(27) atom. In the fourteenth H site, H(31,32) 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 distorted single-bond geometry to one Cd(1) and one C(9) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cd(1) and one C(9) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one Cd(1) and one C(15) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Cd(1) and one C(15) atom. Linkers: 3 c1cc(CN2CCN(Cc3ccncc3)CC2)ccn1 ,3 [O]C(=O)CCc1ccc(CCC([O])=O)cc1. Metal clusters: 2 O=[C]O[Cd]1O[C]O1. The MOF has largest included sphere 3.98 A, density 1.28 g/cm3, surface area 5081.54 m2/g, accessible volume 0.33 cm3/g

IGUCIY_clean

Sm3H35(C3N2)11 crystallizes in the monoclinic Cc space group. There are three inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a distorted pentagonal bipyramidal geometry to one N(1), one N(11), one N(20), one N(3), one N(5), one N(7), and one N(9) atom. The Sm(1)-N(1) bond length is 2.50 Å. The Sm(1)-N(11) bond length is 2.58 Å. The Sm(1)-N(20) bond length is 2.52 Å. The Sm(1)-N(3) bond length is 2.51 Å. The Sm(1)-N(5) bond length is 2.50 Å. The Sm(1)-N(7) bond length is 2.50 Å. The Sm(1)-N(9) bond length is 2.52 Å. In the second Sm site, Sm(2) is bonded in a pentagonal bipyramidal geometry to one N(13), one N(15), one N(17), one N(2), one N(22), one N(4), and one N(6) atom. The Sm(2)-N(13) bond length is 2.48 Å. The Sm(2)-N(15) bond length is 2.51 Å. The Sm(2)-N(17) bond length is 2.64 Å. The Sm(2)-N(2) bond length is 2.48 Å. The Sm(2)-N(22) bond length is 2.54 Å. The Sm(2)-N(4) bond length is 2.50 Å. The Sm(2)-N(6) bond length is 2.46 Å. In the third Sm site, Sm(3) is bonded in an octahedral geometry to one N(10), one N(14), one N(16), one N(19), one N(21), and one N(8) atom. The Sm(3)-N(10) bond length is 2.46 Å. The Sm(3)-N(14) bond length is 2.45 Å. The Sm(3)-N(16) bond length is 2.45 Å. The Sm(3)-N(19) bond length is 2.44 Å. The Sm(3)-N(21) bond length is 2.43 Å. The Sm(3)-N(8) bond length is 2.48 Å. There are thirty-three inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(3) atom. The C(1)-N(1) bond length is 1.34 Å. The C(1)-N(2) bond length is 1.31 Å. The C(1)-H(3) bond length is 0.95 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(3), one N(1), and one H(4) atom. The C(2)-C(3) bond length is 1.36 Å. The C(2)-N(1) bond length is 1.36 Å. The C(2)-H(4) 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(2), one N(2), and one H(5) atom. The C(3)-N(2) bond length is 1.38 Å. The C(3)-H(5) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(6) atom. The C(4)-N(3) bond length is 1.33 Å. The C(4)-N(4) bond length is 1.35 Å. The C(4)-H(6) bond length is 0.95 Å. In the fifth C site, C(5) is bonded in a 2-coordinate geometry to one C(6), one N(3), and one H(7) atom. The C(5)-C(6) bond length is 1.36 Å. The C(5)-N(3) bond length is 1.40 Å. The C(5)-H(7) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(5), one N(4), and one H(8) atom. The C(6)-N(4) bond length is 1.37 Å. The C(6)-H(8) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one N(5), one N(6), and one H(9) atom. The C(7)-N(5) bond length is 1.35 Å. The C(7)-N(6) bond length is 1.34 Å. The C(7)-H(9) bond length is 0.95 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(10) atom. The C(8)-N(5) bond length is 1.39 Å. The C(8)-H(10) bond length is 0.95 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(11) atom. The C(9)-N(6) bond length is 1.36 Å. The C(9)-H(11) bond length is 0.95 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one N(7), one N(8), and one H(12) atom. The C(10)-N(7) bond length is 1.34 Å. The C(10)-N(8) bond length is 1.35 Å. The C(10)-H(12) bond length is 0.95 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(12), one N(7), and one H(13) atom. The C(11)-C(12) bond length is 1.35 Å. The C(11)-N(7) bond length is 1.39 Å. The C(11)-H(13) bond length is 0.95 Å. In the twelfth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(11), one N(8), and one H(14) atom. The C(12)-N(8) bond length is 1.36 Å. The C(12)-H(14) bond length is 0.95 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one N(10), one N(9), and one H(15) atom. The C(13)-N(10) bond length is 1.32 Å. The C(13)-N(9) bond length is 1.35 Å. The C(13)-H(15) bond length is 0.95 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(15), one N(9), and one H(16) atom. The C(14)-C(15) bond length is 1.36 Å. The C(14)-N(9) bond length is 1.38 Å. The C(14)-H(16) bond length is 0.95 Å. In the fifteenth C site, C(15) is bonded in a 3-coordinate geometry to one C(14), one N(10), and one H(17) atom. The C(15)-N(10) bond length is 1.36 Å. The C(15)-H(17) bond length is 0.95 Å. In the sixteenth C site, C(16) is bonded in a trigonal planar geometry to one N(11), one N(12), and one H(18) atom. The C(16)-N(11) bond length is 1.34 Å. The C(16)-N(12) bond length is 1.34 Å. The C(16)-H(18) bond length is 0.95 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(18), one N(11), and one H(19) atom. The C(17)-C(18) bond length is 1.29 Å. The C(17)-N(11) bond length is 1.35 Å. The C(17)-H(19) bond length is 0.95 Å. In the eighteenth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(17), one N(12), and one H(20) atom. The C(18)-N(12) bond length is 1.40 Å. The C(18)-H(20) bond length is 0.95 Å. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one N(13), one N(14), and one H(21) atom. The C(19)-N(13) bond length is 1.32 Å. The C(19)-N(14) bond length is 1.33 Å. The C(19)-H(21) bond length is 0.95 Å. In the twentieth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one N(13) and one H(22) atom. The C(20)-N(13) bond length is 1.38 Å. The C(20)-H(22) bond length is 0.95 Å. In the twenty-first C site, C(21) is bonded in a distorted bent 120 degrees geometry to one N(14) and one H(23) atom. The C(21)-N(14) bond length is 1.39 Å. The C(21)-H(23) bond length is 0.95 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 H(24) atom. The C(22)-N(15) bond length is 1.34 Å. The C(22)-N(16) bond length is 1.33 Å. The C(22)-H(24) bond length is 0.95 Å. In the twenty-third C site, C(23) is bonded in a distorted bent 120 degrees geometry to one C(24), one N(15), and one H(25) atom. The C(23)-C(24) bond length is 1.35 Å. The C(23)-N(15) bond length is 1.37 Å. The C(23)-H(25) bond length is 0.95 Å. In the twenty-fourth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one C(23), one N(16), and one H(26) atom. The C(24)-N(16) bond length is 1.39 Å. The C(24)-H(26) bond length is 0.95 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 H(27) atom. The C(25)-N(17) bond length is 1.29 Å. The C(25)-N(18) bond length is 1.34 Å. The C(25)-H(27) bond length is 0.95 Å. In the twenty-sixth C site, C(26) is bonded in a distorted bent 120 degrees geometry to one C(27), one N(17), and one H(28) atom. The C(26)-C(27) bond length is 1.34 Å. The C(26)-N(17) bond length is 1.40 Å. The C(26)-H(28) bond length is 0.95 Å. In the twenty-seventh C site, C(27) is bonded in a 3-coordinate geometry to one C(26), one N(18), and one H(29) atom. The C(27)-N(18) bond length is 1.37 Å. The C(27)-H(29) bond length is 0.95 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 H(30) atom. The C(28)-N(19) bond length is 1.34 Å. The C(28)-N(20) bond length is 1.32 Å. The C(28)-H(30) bond length is 0.95 Å. In the twenty-ninth C site, C(29) is bonded in a distorted trigonal planar geometry to one C(30), one N(19), and one H(31) atom. The C(29)-C(30) bond length is 1.35 Å. The C(29)-N(19) bond length is 1.38 Å. The C(29)-H(31) bond length is 0.95 Å. In the thirtieth C site, C(30) is bonded in a distorted bent 120 degrees geometry to one C(29), one N(20), and one H(32) atom. The C(30)-N(20) bond length is 1.39 Å. The C(30)-H(32) bond length is 0.95 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 H(33) atom. The C(31)-N(21) bond length is 1.37 Å. The C(31)-N(22) bond length is 1.33 Å. The C(31)-H(33) bond length is 0.95 Å. In the thirty-second C site, C(32) is bonded in a distorted bent 120 degrees geometry to one N(21) and one H(34) atom. The C(32)-N(21) bond length is 1.36 Å. The C(32)-H(34) bond length is 1.05 Å. In the thirty-third C site, C(33) is bonded in a distorted bent 120 degrees geometry to one N(22) and one H(35) atom. The C(33)-N(22) bond length is 1.39 Å. The C(33)-H(35) bond length is 0.95 Å. There are twenty-two inequivalent N sites. In the first N site, N(1) is bonded in a distorted water-like geometry to one Sm(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 Sm(2), 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 Sm(1), one C(4), and one C(5) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Sm(2), one C(4), and one C(6) atom. In the fifth N site, N(5) is bonded in a distorted trigonal planar geometry to one Sm(1), one C(7), and one C(8) atom. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one Sm(2), one C(7), and one C(9) atom. In the seventh N site, N(7) is bonded in a distorted trigonal planar geometry to one Sm(1), one C(10), and one C(11) atom. In the eighth N site, N(8) is bonded in a distorted trigonal planar geometry to one Sm(3), one C(10), and one C(12) atom. In the ninth N site, N(9) is bonded in a distorted trigonal planar geometry to one Sm(1), one C(13), and one C(14) atom. In the tenth N site, N(10) is bonded in a distorted trigonal planar geometry to one Sm(3), one C(13), and one C(15) atom. In the eleventh N site, N(11) is bonded in a distorted water-like geometry to one Sm(1), one C(16), and one C(17) atom. In the twelfth N site, N(12) is bonded in a distorted trigonal planar geometry to one C(16), one C(18), and one H(1) atom. The N(12)-H(1) bond length is 0.88 Å. In the thirteenth N site, N(13) is bonded in a distorted trigonal planar geometry to one Sm(2), one C(19), and one C(20) atom. In the fourteenth N site, N(14) is bonded in a distorted trigonal planar geometry to one Sm(3), one C(19), and one C(21) atom. In the fifteenth N site, N(15) is bonded in a distorted trigonal planar geometry to one Sm(2), one C(22), and one C(23) atom. In the sixteenth N site, N(16) is bonded in a distorted trigonal planar geometry to one Sm(3), one C(22), and one C(24) atom. In the seventeenth N site, N(17) is bonded in a distorted water-like geometry to one Sm(2), 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 H(2) atom. The N(18)-H(2) bond length is 0.88 Å. In the nineteenth N site, N(19) is bonded in a distorted trigonal planar geometry to one Sm(3), one C(28), and one C(29) atom. In the twentieth N site, N(20) is bonded in a distorted trigonal planar geometry to one Sm(1), one C(28), and one C(30) atom. In the twenty-first N site, N(21) is bonded in a distorted trigonal planar geometry to one Sm(3), one C(31), and one C(32) atom. In the twenty-second N site, N(22) is bonded in a distorted trigonal planar geometry to one Sm(2), one C(31), and one C(33) atom. There are thirty-five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(12) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(18) 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 C(2) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(3) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(4) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(5) 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 single-bond geometry to one C(7) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(8) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(9) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(10) 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(13) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(14) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(15) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(16) atom. In the nineteenth H site, H(19) is bonded in a single-bond geometry to one C(17) atom. In the twentieth H site, H(20) is bonded in a single-bond geometry to one C(18) atom. In the twenty-first H site, H(21) is bonded in a single-bond geometry to one C(19) atom. In the twenty-second H site, H(22) is bonded in a single-bond geometry to one C(20) atom. In the twenty-third H site, H(23) is bonded in a single-bond geometry to one C(21) atom. In the twenty-fourth H site, H(24) is bonded in a single-bond geometry to one C(22) atom. In the twenty-fifth H site, H(25) is bonded in a single-bond geometry to one C(23) atom. In the twenty-sixth H site, H(26) is bonded in a single-bond geometry to one C(24) atom. In the twenty-seventh H site, H(27) is bonded in a single-bond geometry to one C(25) atom. In the twenty-eighth H site, H(28) is bonded in a single-bond geometry to one C(26) atom. In the twenty-ninth H site, H(29) is bonded in a single-bond geometry to one C(27) atom. In the thirtieth H site, H(30) is bonded in a single-bond geometry to one C(28) atom. In the thirty-first H site, H(31) is bonded in a single-bond geometry to one C(29) atom. In the thirty-second H site, H(32) is bonded in a single-bond geometry to one C(30) atom. In the thirty-third H site, H(33) is bonded in a single-bond geometry to one C(31) atom. In the thirty-fourth H site, H(34) is bonded in a single-bond geometry to one C(32) atom. In the thirty-fifth H site, H(35) is bonded in a single-bond geometry to one C(33) atom. Linkers: 4 [CH]1C=NC=N1 ,32 C1=CN=C[N]1. Metal clusters: 12 [Sm]. The MOF has largest included sphere 4.91 A, density 1.65 g/cm3, surface area 3669.25 m2/g, accessible volume 0.24 cm3/g

ACAKUM_clean

LaC18N3H8O8 crystallizes in the monoclinic P2_1/c space group. La(1) is bonded in a 5-coordinate geometry to one O(2), one O(4), one O(5), one O(7), and one O(8) atom. The La(1)-O(2) bond length is 2.68 Å. The La(1)-O(4) bond length is 2.48 Å. The La(1)-O(5) bond length is 2.60 Å. The La(1)-O(7) bond length is 2.50 Å. The La(1)-O(8) bond length is 2.43 Å. There are eighteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(15), one O(2), and one O(5) atom. The C(1)-C(15) bond length is 1.51 Å. The C(1)-O(2) bond length is 1.28 Å. The C(1)-O(5) bond length is 1.24 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(11), one C(3), and one N(1) atom. The C(2)-C(11) bond length is 1.40 Å. The C(2)-C(3) bond length is 1.38 Å. The C(2)-N(1) bond length is 1.46 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(5), and one H(2) atom. The C(3)-C(5) bond length is 1.39 Å. The C(3)-H(2) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(4), and one O(8) atom. The C(4)-C(5) bond length is 1.51 Å. The C(4)-O(4) bond length is 1.25 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(13), one C(3), and one C(4) atom. The C(5)-C(13) bond length is 1.40 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(13) atom. The C(6)-C(10) bond length is 1.50 Å. The C(6)-C(11) bond length is 1.39 Å. The C(6)-C(13) bond length is 1.39 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(14), one C(8), and one N(3) atom. The C(7)-C(14) bond length is 1.37 Å. The C(7)-C(8) bond length is 1.45 Å. The C(7)-N(3) bond length is 1.35 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(16), one C(7), and one C(9) atom. The C(8)-C(16) bond length is 1.39 Å. The C(8)-C(9) bond length is 1.39 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(15), one C(8), and one H(3) atom. The C(9)-C(15) bond length is 1.39 Å. The C(9)-H(3) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(3), and one O(6) atom. The C(10)-O(3) bond length is 1.30 Å. The C(10)-O(6) bond length is 1.21 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(2), one C(6), and one H(4) atom. The C(11)-H(4) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(18), one O(1), and one O(7) atom. The C(12)-C(18) bond length is 1.51 Å. The C(12)-O(1) bond length is 1.25 Å. The C(12)-O(7) bond length is 1.26 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(5), one C(6), and one H(5) atom. The C(13)-H(5) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a 3-coordinate geometry to one C(7), one N(1), and one H(6) atom. The C(14)-N(1) bond length is 1.36 Å. The C(14)-H(6) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(1), one C(17), and one C(9) atom. The C(15)-C(17) bond length is 1.39 Å. In the sixteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(18), one C(8), and one H(7) atom. The C(16)-C(18) bond length is 1.40 Å. The C(16)-H(7) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a distorted single-bond geometry to one C(15), one C(18), and one H(8) atom. The C(17)-C(18) bond length is 1.39 Å. The C(17)-H(8) bond length is 0.93 Å. In the eighteenth C site, C(18) is bonded in a trigonal planar geometry to one C(12), one C(16), and one C(17) atom. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one C(14), one C(2), and one N(2) atom. The N(1)-N(2) bond length is 1.35 Å. In the second N site, N(2) is bonded in a water-like geometry to one N(1) and one N(3) atom. The N(2)-N(3) bond length is 1.32 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. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) and one O(3) atom. The H(1)-O(1) bond length is 1.70 Å. The H(1)-O(3) bond length is 0.87 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(9) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(11) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(13) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(14) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(16) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(17) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one C(12) and one H(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one La(1) and one C(1) atom. In the third O site, O(3) is bonded in a water-like geometry to one C(10) and one H(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one La(1) and one C(4) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one La(1) and one C(1) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one C(10) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one La(1) and one C(12) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one La(1) and one C(4) atom. Linkers: 3 [O]C(=O)c1cc(C([O])=O)cc(-c2cn(-c3cc(C([O])=O)cc(C(=O)O)c3)nn2)c1 ,2 [O]C(=O)c1cc(C(=O)O)cc(-n2cc(-c3c[c][c]c([C]=O)c3)nn2)c1 ,1 [O]C(=O)c1cc([C]=O)cc(-c2cn(-c3cc(C([O])=O)cc(C(=O)O)c3)nn2)c1 ,1 [C][CH]/C(=C\[C][C]=O)n1cc(-c2cc(C([O])=O)cc(C([O])=O)c2)nn1 ,1 [C]/C=C(\C=[C]\[C]=O)n1cc(-c2cc(C([O])=O)cc(C([O])=O)c2)nn1. Metal clusters: 2 O=[C]O[La]12(O[C]O1)O[C]O[La]1(O[C]=O)(O[C]O1)O[C]O2. The MOF has largest included sphere 4.47 A, density 1.59 g/cm3, surface area 3690.32 m2/g, accessible volume 0.23 cm3/g

OKOSUE_clean

Cd3H18(C19O6)2 crystallizes in the monoclinic C2/c space group. There are three inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(4), one O(8), and one O(9) atom. The Cd(1)-O(1) bond length is 2.33 Å. The Cd(1)-O(11) bond length is 2.46 Å. The Cd(1)-O(12) bond length is 2.25 Å. The Cd(1)-O(2) bond length is 2.62 Å. The Cd(1)-O(4) bond length is 2.43 Å. The Cd(1)-O(8) bond length is 2.32 Å. The Cd(1)-O(9) bond length is 2.30 Å. In the second Cd site, Cd(2) is bonded in a 6-coordinate geometry to one O(10), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Cd(2)-O(10) bond length is 2.35 Å. The Cd(2)-O(2) bond length is 2.31 Å. The Cd(2)-O(3) bond length is 2.23 Å. The Cd(2)-O(4) bond length is 2.51 Å. The Cd(2)-O(5) bond length is 2.80 Å. The Cd(2)-O(6) bond length is 2.20 Å. In the third Cd site, Cd(3) is bonded in a 4-coordinate geometry to one O(10), one O(2), one O(5), and one O(7) atom. The Cd(3)-O(10) bond length is 2.36 Å. The Cd(3)-O(2) bond length is 2.39 Å. The Cd(3)-O(5) bond length is 2.29 Å. The Cd(3)-O(7) bond length is 2.22 Å. There are thirty-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 1.40 Å. The C(1)-C(7) bond length is 1.50 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(1) atom. The C(2)-C(3) bond length is 1.40 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(8) atom. The C(3)-C(4) bond length is 1.38 Å. The C(3)-C(8) bond length is 1.50 Å. In the fourth C site, C(4) is bonded in a 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(4), one C(6), and one C(9) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-C(9) bond length is 1.48 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 bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(7)-O(1) bond length is 1.24 Å. The C(7)-O(2) bond length is 1.28 Å. In the eighth C site, C(8) is bonded in a distorted trigonal planar 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 1.24 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 1.40 Å. The C(9)-C(18) bond length is 1.36 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(11), one C(9), and one H(4) atom. The C(10)-C(11) bond length is 1.35 Å. The C(10)-H(4) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal planar geometry to one C(10), one C(12), and one H(5) atom. The C(11)-C(12) bond length is 1.40 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 1.41 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 1.35 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 1.39 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) and one H(7) atom. The C(15)-H(7) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(17) and one H(8) atom. The C(16)-C(17) bond length is 1.41 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 1.41 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond 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 1.25 Å. The C(19)-O(6) bond length is 1.26 Å. In the twentieth C site, C(20) is bonded in a trigonal planar geometry to one C(21), one C(25), and one C(26) atom. The C(20)-C(21) bond length is 1.38 Å. The C(20)-C(25) bond length is 1.39 Å. The C(20)-C(26) 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(22), and one H(10) atom. The C(21)-C(22) bond length is 1.38 Å. The C(21)-H(10) bond length is 0.93 Å. In the twenty-second C site, C(22) is bonded in a trigonal planar geometry to one C(21), one C(23), and one C(27) atom. The C(22)-C(23) bond length is 1.39 Å. The C(22)-C(27) bond length is 1.52 Å. In the twenty-third C site, C(23) is bonded in a distorted single-bond geometry to one C(22), one C(24), and one H(11) atom. The C(23)-C(24) bond length is 1.41 Å. The C(23)-H(11) 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(28) atom. The C(24)-C(25) bond length is 1.39 Å. The C(24)-C(28) bond length is 1.49 Å. In the twenty-fifth C site, C(25) is bonded in a single-bond geometry to one C(20), one C(24), and one H(12) atom. The C(25)-H(12) bond length is 0.93 Å. In the twenty-sixth C site, C(26) is bonded in a distorted trigonal planar geometry to one C(20), one O(7), and one O(8) atom. The C(26)-O(7) bond length is 1.28 Å. The C(26)-O(8) bond length is 1.26 Å. In the twenty-seventh C site, C(27) is bonded in a distorted bent 120 degrees geometry to one C(22), one O(10), and one O(9) atom. The C(27)-O(10) bond length is 1.27 Å. The C(27)-O(9) bond length is 1.24 Å. In the twenty-eighth C site, C(28) is bonded in a trigonal planar geometry to one C(24), one C(29), and one C(37) atom. The C(28)-C(29) bond length is 1.33 Å. The C(28)-C(37) bond length is 1.42 Å. In the twenty-ninth C site, C(29) is bonded in a distorted single-bond geometry to one C(28), one C(30), and one H(13) atom. The C(29)-C(30) bond length is 1.42 Å. The C(29)-H(13) bond length is 0.93 Å. In the thirtieth C site, C(30) is bonded in a trigonal planar geometry to one C(29), one C(31), and one C(35) atom. The C(30)-C(31) bond length is 1.42 Å. The C(30)-C(35) bond length is 1.38 Å. In the thirty-first C site, C(31) is bonded in a distorted single-bond geometry to one C(30) and one H(14) atom. The C(31)-H(14) bond length is 0.93 Å. In the thirty-second C site, C(32) is bonded in a distorted single-bond geometry to one C(33) and one H(15) atom. The C(32)-C(33) bond length is 1.44 Å. The C(32)-H(15) 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(34), and one C(38) atom. The C(33)-C(34) bond length is 1.33 Å. The C(33)-C(38) bond length is 1.50 Å. In the thirty-fourth C site, C(34) is bonded in a distorted trigonal planar geometry to one C(33), one C(35), and one H(16) atom. The C(34)-C(35) bond length is 1.42 Å. The C(34)-H(16) bond length is 0.93 Å. In the thirty-fifth C site, C(35) is bonded in a trigonal planar geometry to one C(30), one C(34), and one C(36) atom. The C(35)-C(36) bond length is 1.42 Å. In the thirty-sixth C site, C(36) is bonded in a distorted single-bond geometry to one C(35), one C(37), and one H(17) atom. The C(36)-C(37) bond length is 1.38 Å. The C(36)-H(17) bond length is 0.93 Å. In the thirty-seventh C site, C(37) is bonded in a distorted trigonal planar geometry to one C(28), one C(36), and one H(18) atom. The C(37)-H(18) bond length is 0.93 Å. In the thirty-eighth C site, C(38) is bonded in a bent 120 degrees geometry to one C(33), one O(11), and one O(12) atom. The C(38)-O(11) bond length is 1.22 Å. The C(38)-O(12) bond length is 1.24 Å. There are eighteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(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. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(21) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(23) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(25) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(29) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(31) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(32) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(34) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(36) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(37) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Cd(1) and one C(7) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Cd(1), one Cd(2), one Cd(3), and one C(7) atom. In the third O site, O(3) is bonded in a water-like geometry to one Cd(2) and one C(8) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Cd(1), one Cd(2), and one C(8) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Cd(2), one Cd(3), and one C(19) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Cd(2) and one C(19) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Cd(3) and one C(26) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Cd(1) and one C(26) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Cd(1) and one C(27) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Cd(2), one Cd(3), and one C(27) atom. In the eleventh O site, O(11) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(38) atom. In the twelfth O site, O(12) is bonded in a water-like geometry to one Cd(1) and one C(38) atom. Linkers: 16 [O]C(=O)c1cc(C([O])=O)cc(-c2ccc3cc(C([O])=O)ccc3c2)c1. Metal clusters: 8 [C]1O[Cd]O[C]O[Cd]234(O[C]O[Cd](O1)(O[C]O2)O[C]O3)O[C]O4. The MOF has largest included sphere 8.85 A, density 0.94 g/cm3, surface area 3442.75 m2/g, accessible volume 0.73 cm3/g

UTEWOG_clean

NiH6(C5N2)2 crystallizes in the cubic Pm-3m space group. Ni(1) is bonded in a distorted square co-planar geometry to four equivalent N(1) atoms. All Ni(1)-N(1) bond lengths are 2.02 Å. There are four inequivalent C sites. In the first C site, C(2) is bonded in a trigonal planar geometry to one C(3) and two equivalent C(4) atoms. The C(2)-C(3) bond length is 1.45 Å. Both C(2)-C(4) bond lengths are 1.38 Å. In the second C site, C(3) is bonded in a trigonal planar geometry to one C(2) and two equivalent C(1) atoms. Both C(3)-C(1) bond lengths are 1.36 Å. In the third C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(3), one N(1), and one H(1) atom. The C(1)-N(1) bond length is 1.36 Å. The C(1)-H(1) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to two equivalent C(2) and one H(2) atom. The C(4)-H(2) bond length is 0.95 Å. N(1) is bonded in a 3-coordinate geometry to one Ni(1), one C(1), and one N(1) atom. The N(1)-N(1) bond length is 1.36 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. Linkers: 4 [CH]1N=NC=C1c1cc(C2=C[N]N=C2)cc(C2=C[N]N=C2)c1 ,4 [CH]1N=NC=C1c1cc([C]2C=NN=C2)cc(C2=C[N]N=C2)c1. Metal clusters: 3 N1=N[Ni]23=NN=[Ni]14N=N[Ni]1(=NN=[Ni](N=N2)(N=N1)N=N3)N=N4. The MOF has largest included sphere 14.59 A, density 0.75 g/cm3, surface area 3716.89 m2/g, accessible volume 0.86 cm3/g

QAPPON_clean

Ag3H34(C20N9)2 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a tetrahedral geometry to one N(12), one N(2), one N(6), and one N(8) atom. The Ag(1)-N(12) bond length is 2.39 Å. The Ag(1)-N(2) bond length is 2.34 Å. The Ag(1)-N(6) bond length is 2.27 Å. The Ag(1)-N(8) bond length is 2.33 Å. In the second Ag site, Ag(2) is bonded in a tetrahedral geometry to one N(14), one N(3), one N(7), and one N(9) atom. The Ag(2)-N(14) bond length is 2.47 Å. The Ag(2)-N(3) bond length is 2.31 Å. The Ag(2)-N(7) bond length is 2.25 Å. The Ag(2)-N(9) bond length is 2.27 Å. In the third Ag site, Ag(3) is bonded in a trigonal pyramidal geometry to one N(1), one N(13), one N(15), and one N(16) atom. The Ag(3)-N(1) bond length is 2.49 Å. The Ag(3)-N(13) bond length is 2.25 Å. The Ag(3)-N(15) bond length is 2.26 Å. The Ag(3)-N(16) bond length is 2.31 Å. There are forty inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one N(1), and one H(1) atom. The C(1)-C(2) bond length is 1.38 Å. The C(1)-N(1) bond length is 1.33 Å. The C(1)-H(1) bond length is 0.95 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(2) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-H(2) bond length is 0.95 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(6) atom. The C(3)-C(4) bond length is 1.38 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), one C(5), and one H(3) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-H(3) bond length is 0.95 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one N(1), and one H(4) atom. The C(5)-N(1) bond length is 1.33 Å. The C(5)-H(4) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(3), one N(2), and one N(4) atom. The C(6)-N(2) bond length is 1.30 Å. The C(6)-N(4) bond length is 1.36 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(10), one N(3), and one N(4) atom. The C(7)-C(10) bond length is 1.47 Å. The C(7)-N(3) bond length is 1.31 Å. The C(7)-N(4) bond length is 1.35 Å. In the eighth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(9), one N(6), and one H(5) atom. The C(8)-C(9) bond length is 1.39 Å. The C(8)-N(6) 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 single-bond geometry to one C(10), one C(8), and one H(6) atom. The C(9)-C(10) bond length is 1.39 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(7), and one C(9) atom. The C(10)-C(11) bond length is 1.38 Å. In the eleventh C site, C(11) is bonded in a single-bond geometry to one C(10), one C(12), and one H(7) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-H(7) bond length is 0.95 Å. In the twelfth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(11), one N(6), and one H(8) atom. The C(12)-N(6) bond length is 1.34 Å. The C(12)-H(8) bond length is 0.95 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(9) atom. The C(13)-N(7) bond length is 1.33 Å. The C(13)-H(9) bond length is 0.95 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(15) and one H(10) atom. The C(14)-C(15) bond length is 1.39 Å. The C(14)-H(10) bond length is 0.95 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(14), one C(16), and one C(18) atom. The C(15)-C(16) bond length is 1.38 Å. The C(15)-C(18) bond length is 1.48 Å. In the sixteenth C site, C(16) is bonded in a single-bond geometry to one C(15), one C(17), and one H(11) atom. The C(16)-C(17) bond length is 1.39 Å. The C(16)-H(11) bond length is 0.95 Å. In the seventeenth C site, C(17) is bonded in a distorted trigonal planar geometry to one C(16), one N(7), and one H(12) atom. The C(17)-N(7) bond length is 1.35 Å. The C(17)-H(12) bond length is 0.95 Å. In the eighteenth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(15), one N(10), and one N(8) atom. The C(18)-N(10) bond length is 1.35 Å. The C(18)-N(8) bond length is 1.31 Å. In the nineteenth C site, C(19) is bonded in a distorted trigonal planar geometry to one C(22), one N(10), and one N(9) atom. The C(19)-C(22) bond length is 1.47 Å. The C(19)-N(10) bond length is 1.36 Å. The C(19)-N(9) bond length is 1.32 Å. In the twentieth C site, C(20) is bonded in a distorted trigonal planar geometry to one C(21), one N(12), and one H(13) atom. The C(20)-C(21) bond length is 1.38 Å. The C(20)-N(12) bond length is 1.34 Å. The C(20)-H(13) bond length is 0.95 Å. In the twenty-first C site, C(21) is bonded in a distorted single-bond geometry to one C(20), one C(22), and one H(14) atom. The C(21)-C(22) bond length is 1.39 Å. The C(21)-H(14) bond length is 0.95 Å. In the twenty-second C site, C(22) is bonded in a trigonal planar geometry to one C(19), one C(21), and one C(23) atom. The C(22)-C(23) bond length is 1.39 Å. In the twenty-third C site, C(23) is bonded in a distorted single-bond geometry to one C(22), one C(24), and one H(15) atom. The C(23)-C(24) bond length is 1.38 Å. The C(23)-H(15) bond length is 0.95 Å. In the twenty-fourth C site, C(24) is bonded in a 3-coordinate geometry to one C(23), one N(12), and one H(16) atom. The C(24)-N(12) bond length is 1.34 Å. The C(24)-H(16) bond length is 0.95 Å. In the twenty-fifth C site, C(25) is bonded in a distorted trigonal planar geometry to one C(26), one N(14), and one H(21) atom. The C(25)-C(26) bond length is 1.37 Å. The C(25)-N(14) bond length is 1.34 Å. The C(25)-H(21) bond length is 0.95 Å. In the twenty-sixth C site, C(26) is bonded in a distorted single-bond geometry to one C(25), one C(27), and one H(22) atom. The C(26)-C(27) bond length is 1.39 Å. The C(26)-H(22) bond length is 0.95 Å. In the twenty-seventh C site, C(27) is bonded in a trigonal planar geometry to one C(26), one C(28), and one C(30) atom. The C(27)-C(28) bond length is 1.38 Å. The C(27)-C(30) bond length is 1.47 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(23) atom. The C(28)-C(29) bond length is 1.38 Å. The C(28)-H(23) 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 N(14), and one H(24) atom. The C(29)-N(14) bond length is 1.34 Å. The C(29)-H(24) bond length is 0.95 Å. In the thirtieth C site, C(30) is bonded in a distorted trigonal planar geometry to one C(27), one N(15), and one N(17) atom. The C(30)-N(15) bond length is 1.31 Å. The C(30)-N(17) bond length is 1.37 Å. In the thirty-first C site, C(31) is bonded in a distorted trigonal planar geometry to one C(34), one N(16), and one N(17) atom. The C(31)-C(34) bond length is 1.48 Å. The C(31)-N(16) bond length is 1.31 Å. The C(31)-N(17) bond length is 1.35 Å. In the thirty-second C site, C(32) is bonded in a 3-coordinate geometry to one C(37), one N(13), and one H(25) atom. The C(32)-C(37) bond length is 1.07 Å. The C(32)-N(13) bond length is 1.24 Å. The C(32)-H(25) bond length is 0.95 Å. In the thirty-third C site, C(33) is bonded in a 1-coordinate geometry to one C(34) and one H(26) atom. The C(33)-C(34) bond length is 1.31 Å. The C(33)-H(26) bond length is 0.95 Å. In the thirty-fourth C site, C(34) is bonded in a 5-coordinate geometry to one C(31), one C(33), one C(35), one C(38), and one C(39) atom. The C(34)-C(35) bond length is 1.50 Å. The C(34)-C(38) bond length is 1.46 Å. The C(34)-C(39) bond length is 1.30 Å. In the thirty-fifth C site, C(35) is bonded in a distorted single-bond geometry to one C(34) and one H(27) atom. The C(35)-H(27) bond length is 0.95 Å. In the thirty-sixth C site, C(36) is bonded in a 1-coordinate geometry to one N(13) and one H(28) atom. The C(36)-N(13) bond length is 1.44 Å. The C(36)-H(28) bond length is 0.95 Å. In the thirty-seventh C site, C(37) is bonded in a 1-coordinate geometry to one C(32), one N(13), and one H(29) atom. The C(37)-N(13) bond length is 1.48 Å. The C(37)-H(29) bond length is 0.95 Å. In the thirty-eighth C site, C(38) is bonded in a 1-coordinate geometry to one C(34) and one H(30) atom. The C(38)-H(30) bond length is 0.95 Å. In the thirty-ninth C site, C(39) is bonded in a distorted single-bond geometry to one C(34) and one H(31) atom. The C(39)-H(31) bond length is 0.95 Å. In the fortieth C site, C(40) is bonded in a distorted bent 120 degrees geometry to one N(13) and one H(32) atom. The C(40)-N(13) bond length is 1.25 Å. The C(40)-H(32) bond length is 0.95 Å. There are eighteen inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Ag(3), one C(1), and one C(5) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Ag(1), one C(6), and one N(3) atom. The N(2)-N(3) bond length is 1.39 Å. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Ag(2), one C(7), and one N(2) atom. In the fourth N site, N(4) is bonded in a 3-coordinate geometry to one C(6), one C(7), and one N(5) atom. The N(4)-N(5) bond length is 1.41 Å. In the fifth N site, N(5) is bonded in a bent 120 degrees geometry to one N(4), one H(17), and one H(18) atom. The N(5)-H(17) bond length is 0.84 Å. The N(5)-H(18) bond length is 0.83 Å. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Ag(1), one C(12), and one C(8) atom. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one Ag(2), one C(13), and one C(17) atom. In the eighth N site, N(8) is bonded in a distorted trigonal planar geometry to one Ag(1), one C(18), and one N(9) atom. The N(8)-N(9) bond length is 1.39 Å. In the ninth N site, N(9) is bonded in a distorted trigonal planar geometry to one Ag(2), one C(19), and one N(8) atom. In the tenth N site, N(10) is bonded in a distorted trigonal planar geometry to one C(18), one C(19), and one N(11) atom. The N(10)-N(11) bond length is 1.40 Å. In the eleventh N site, N(11) is bonded in a bent 120 degrees geometry to one N(10), one H(19), and one H(20) atom. The N(11)-H(19) bond length is 0.81 Å. The N(11)-H(20) bond length is 0.79 Å. In the twelfth N site, N(12) is bonded in a trigonal planar geometry to one Ag(1), one C(20), and one C(24) atom. In the thirteenth N site, N(13) is bonded in a 5-coordinate geometry to one Ag(3), one C(32), one C(36), one C(37), and one C(40) atom. In the fourteenth N site, N(14) is bonded in a distorted trigonal planar geometry to one Ag(2), one C(25), and one C(29) atom. In the fifteenth N site, N(15) is bonded in a distorted trigonal planar geometry to one Ag(3), one C(30), and one N(16) atom. The N(15)-N(16) bond length is 1.39 Å. In the sixteenth N site, N(16) is bonded in a distorted trigonal planar geometry to one Ag(3), one C(31), and one N(15) atom. In the seventeenth N site, N(17) is bonded in a 3-coordinate geometry to one C(30), one C(31), and one N(18) atom. The N(17)-N(18) bond length is 1.41 Å. In the eighteenth N site, N(18) is bonded in a distorted water-like geometry to one N(17), one H(33), and one H(34) atom. The N(18)-H(33) bond length is 0.85 Å. The N(18)-H(34) bond length is 0.78 Å. There are thirty-four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(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(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(13) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(14) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(16) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(17) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(20) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(21) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(23) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(24) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one N(5) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one N(5) atom. In the nineteenth H site, H(19) is bonded in a single-bond geometry to one N(11) atom. In the twentieth H site, H(20) is bonded in a single-bond geometry to one N(11) atom. In the twenty-first H site, H(21) is bonded in a single-bond geometry to one C(25) atom. In the twenty-second H site, H(22) is bonded in a single-bond geometry to one C(26) atom. In the twenty-third H site, H(23) is bonded in a single-bond geometry to one C(28) atom. In the twenty-fourth H site, H(24) is bonded in a single-bond geometry to one C(29) atom. In the twenty-fifth H site, H(25) is bonded in a single-bond geometry to one C(32) atom. In the twenty-sixth H site, H(26) is bonded in a single-bond geometry to one C(33) atom. In the twenty-seventh H site, H(27) is bonded in a single-bond geometry to one C(35) atom. In the twenty-eighth H site, H(28) is bonded in a single-bond geometry to one C(36) atom. In the twenty-ninth H site, H(29) is bonded in a single-bond geometry to one C(37) atom. In the thirtieth H site, H(30) is bonded in a single-bond geometry to one C(38) atom. In the thirty-first H site, H(31) is bonded in a single-bond geometry to one C(39) atom. In the thirty-second H site, H(32) is bonded in a single-bond geometry to one C(40) atom. In the thirty-third H site, H(33) is bonded in a single-bond geometry to one N(18) atom. In the thirty-fourth H site, H(34) is bonded in a single-bond geometry to one N(18) atom. Linkers: 2 Nn1c(nnc1[C@]12[C@@H]3[CH][C@H]4[C@@H]3[N@]34[C@@H]4[C@H]1[C@H]2[C@H]34)c1ccncc1 ,2 Nn1c(nnc1[C@]12[C@H]3[CH][C@@H]4[C@H]3[N@]34[C@@H]4[C@H]1[C@H]2[C@H]34)c1ccncc1 ,8 Nn1c(-c2ccncc2)nnc1-c1ccncc1. Metal clusters: 4 [N]1[N][Ag][N][N][Ag]1 ,2 N1=N[Ag]N=N[Ag]1. The MOF has largest included sphere 4.76 A, density 1.42 g/cm3, surface area 3774.42 m2/g, accessible volume 0.30 cm3/g

ADEGIA_clean

GdH6(C2O)6 is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one GdH6(C2O)6 cluster. Gd(1) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), and two equivalent O(1) atoms. The Gd(1)-O(2) bond length is 2.43 Å. The Gd(1)-O(3) bond length is 2.51 Å. The Gd(1)-O(4) bond length is 2.42 Å. The Gd(1)-O(5) bond length is 2.47 Å. The Gd(1)-O(6) bond length is 2.45 Å. There is one shorter (2.44 Å) and one longer (2.72 Å) Gd(1)-O(1) bond length. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.50 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(4) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(4) bond length is 1.39 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(2) and one H(2) atom. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a bent 120 degrees geometry to one C(6), one O(3), and one O(4) atom. The C(5)-C(6) bond length is 1.50 Å. The C(5)-O(3) bond length is 1.27 Å. The C(5)-O(4) bond length is 1.25 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(8) atom. The C(6)-C(7) bond length is 1.38 Å. The C(6)-C(8) bond length is 1.39 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 bent 120 degrees geometry to one C(10), one O(5), and one O(6) atom. The C(9)-C(10) bond length is 1.49 Å. The C(9)-O(5) bond length is 1.27 Å. The C(9)-O(6) bond length is 1.25 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(9) atom. The C(10)-C(11) bond length is 1.38 Å. The C(10)-C(12) bond length is 1.39 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(10) and one H(5) atom. The C(11)-H(5) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a single-bond geometry to one C(10) and one H(6) atom. The C(12)-H(6) bond length is 0.93 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(11) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(12) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to two equivalent Gd(1) and one C(1) atom. In the second O site, O(2) is bonded in a water-like geometry to one Gd(1) and one C(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Gd(1) and one C(5) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Gd(1) and one C(5) atom. In the fifth O site, O(5) is bonded in a distorted L-shaped geometry to one Gd(1) and one C(9) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Gd(1) and one C(9) atom. Linkers: 3 [O]C(=O)c1ccc(C([O])=O)cc1. Metal clusters: 1 [C]1O[Gd]23(O1)(O[C]O2)O[C]O[Gd]12(O[C]O1)(O[C]O2)O[C]O3. RCSR code: pcu. The MOF has largest included sphere 4.84 A, density 1.60 g/cm3, surface area 3507.55 m2/g, accessible volume 0.35 cm3/g

CAXWEF_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 2.19 Å. There is one shorter (1.97 Å) and one longer (2.05 Å) Fe(1)-O(1) bond length. There is one shorter (1.96 Å) and one longer (2.07 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 1.47 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 1.38 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 1.46 Å. The C(3)-O(3) bond length is 1.27 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 1.12 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 water-like 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)[C]1[CH]C(=O)[C](C([O])=O)[CH]C1=O. Metal clusters: 6 [Fe]. The MOF has largest included sphere 11.48 A, density 1.14 g/cm3, surface area 2345.11 m2/g, accessible volume 0.52 cm3/g

DIHYUP_clean

GdCu2C38H24(NO12)2(CH2)4(C3NH4)6 is Indium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen 02329_fluka molecules, twenty-four trimethylamine molecules, and four GdCu2C38H24(NO12)2 clusters. In each GdCu2C38H24(NO12)2 cluster, Gd(1) is bonded in a 16-coordinate geometry to two equivalent O(10), two equivalent O(11), two equivalent O(12), two equivalent O(2), two equivalent O(3), two equivalent O(6), two equivalent O(8), and two equivalent O(9) atoms. Both Gd(1)-O(10) bond lengths are 2.33 Å. Both Gd(1)-O(11) bond lengths are 2.34 Å. Both Gd(1)-O(12) bond lengths are 2.48 Å. Both Gd(1)-O(2) bond lengths are 2.36 Å. Both Gd(1)-O(3) bond lengths are 2.49 Å. Both Gd(1)-O(6) bond lengths are 2.35 Å. Both Gd(1)-O(8) bond lengths are 2.24 Å. Both Gd(1)-O(9) bond lengths are 2.44 Å. Cu(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(4), one O(5), and one O(7) atom. The Cu(1)-O(1) bond length is 1.95 Å. The Cu(1)-O(4) bond length is 1.98 Å. The Cu(1)-O(5) bond length is 1.95 Å. The Cu(1)-O(7) bond length is 1.97 Å. There are nineteen inequivalent C sites. In the first C site, C(20) is bonded in a distorted trigonal planar geometry to one C(21), one N(3), and one H(17) atom. The C(20)-C(21) bond length is 1.37 Å. The C(20)-N(3) bond length is 1.35 Å. The C(20)-H(17) bond length is 0.93 Å. In the second C site, C(21) is bonded in a distorted single-bond geometry to one C(17), one C(20), and one H(18) atom. The C(21)-C(17) bond length is 1.38 Å. The C(21)-H(18) bond length is 0.93 Å. In the third C site, C(26) is bonded in a single-bond geometry to one C(27) and one H(26) atom. The C(26)-C(27) bond length is 1.38 Å. The C(26)-H(26) bond length is 0.93 Å. In the fourth C site, C(22) is bonded in a 3-coordinate geometry to one N(3) and two equivalent H(19,20) atoms. The C(22)-N(3) bond length is 1.49 Å. Both C(22)-H(19,20) bond lengths are 0.97 Å. In the fifth C site, C(28) is bonded in a distorted single-bond geometry to one C(27) and one H(27) atom. The C(28)-C(27) bond length is 1.38 Å. The C(28)-H(27) bond length is 0.93 Å. In the sixth C site, C(30) is bonded in a 3-coordinate geometry to one C(27), one O(12), one O(7), and one O(8) atom. The C(30)-C(27) bond length is 1.51 Å. The C(30)-O(12) bond length is 1.22 Å. The C(30)-O(7) bond length is 1.22 Å. The C(30)-O(8) bond length is 1.38 Å. In the seventh C site, C(27) is bonded in a trigonal planar geometry to one C(26), one C(28), and one C(30) atom. In the eighth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(15) atom. The C(12)-C(11) bond length is 1.39 Å. The C(12)-C(13) bond length is 1.39 Å. The C(12)-C(15) bond length is 1.51 Å. In the ninth C site, C(1) is bonded in a 4-coordinate geometry to one C(2), one O(1), one O(10), and one O(2) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.23 Å. The C(1)-O(10) bond length is 1.24 Å. The C(1)-O(2) bond length is 1.30 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(6) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-C(6) 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) and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. In the twelfth C site, C(6) is bonded in a 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 thirteenth C site, C(17) is bonded in a trigonal planar geometry to one C(16), one C(18), and one C(21) atom. The C(17)-C(16) bond length is 1.50 Å. The C(17)-C(18) bond length is 1.39 Å. In the fourteenth C site, C(11) is bonded in a single-bond geometry to one C(12) and one H(12,13) atom. The C(11)-H(12,13) bond length is 0.93 Å. In the fifteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(16) atom. The C(19)-N(3) bond length is 1.34 Å. The C(19)-H(16) bond length is 0.93 Å. In the sixteenth C site, C(13) is bonded in a single-bond geometry to one C(12) and one H(12,13) atom. The C(13)-H(12,13) bond length is 0.93 Å. In the seventeenth C site, C(18) is bonded in a distorted single-bond geometry to one C(17) and one H(15) atom. The C(18)-H(15) bond length is 0.93 Å. In the eighteenth C site, C(15) is bonded in a 3-coordinate geometry to one C(12), one O(11), one O(3), and one O(4) atom. The C(15)-O(11) bond length is 1.35 Å. The C(15)-O(3) bond length is 1.30 Å. The C(15)-O(4) bond length is 1.20 Å. In the nineteenth C site, C(16) is bonded in a 3-coordinate geometry to one C(17), one O(5), one O(6), and one O(9) atom. The C(16)-O(5) bond length is 1.22 Å. The C(16)-O(6) bond length is 1.39 Å. The C(16)-O(9) bond length is 1.30 Å. N(3) is bonded in a trigonal planar geometry to one C(19), one C(20), and one C(22) atom. There are ten inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(12,13) is bonded in a single-bond geometry to one C(11) atom. In the fourth H site, H(15) is bonded in a single-bond geometry to one C(18) atom. In the fifth H site, H(16) is bonded in a single-bond geometry to one C(19) atom. In the sixth H site, H(17) is bonded in a single-bond geometry to one C(20) atom. In the seventh H site, H(18) is bonded in a single-bond geometry to one C(21) atom. In the eighth H site, H(19,20) is bonded in a single-bond geometry to one C(22) atom. In the ninth H site, H(26) is bonded in a single-bond geometry to one C(26) atom. In the tenth H site, H(27) is bonded in a single-bond geometry to one C(28) atom. There are twelve inequivalent O sites. In the first O site, O(6) is bonded in a 4-coordinate geometry to one Gd(1), one C(16), one O(11), and one O(9) atom. The O(6)-O(11) bond length is 1.78 Å. The O(6)-O(9) bond length is 1.27 Å. In the second O site, O(5) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(16) atom. In the third O site, O(8) is bonded in a 3-coordinate geometry to one Gd(1), one C(30), and one O(12) atom. The O(8)-O(12) bond length is 1.01 Å. In the fourth O site, O(9) is bonded in a 1-coordinate geometry to one Gd(1), one C(16), and one O(6) atom. In the fifth O site, O(10) is bonded in a 2-coordinate geometry to one Gd(1), one C(1), and one O(2) atom. The O(10)-O(2) bond length is 0.78 Å. In the sixth O site, O(7) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(30) atom. In the seventh O site, O(12) is bonded in a 2-coordinate geometry to one Gd(1), one C(30), and one O(8) atom. In the eighth O site, O(11) is bonded in a 4-coordinate geometry to one Gd(1), one C(15), one O(3), and one O(6) atom. The O(11)-O(3) bond length is 1.17 Å. In the ninth O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the tenth O site, O(2) is bonded in a 3-coordinate geometry to one Gd(1), one C(1), and one O(10) atom. In the eleventh O site, O(3) is bonded in a 2-coordinate geometry to one Gd(1), one C(15), and one O(11) atom. In the twelfth O site, O(4) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(15) atom. Linkers: 8 [O]C1(C2=C[CH]N(CCCN3[CH]C=[C]C=C3)C=C2)OO1.[O]O[C]=O ,8 [O]C1(C2=C[CH]N(CCCN3[CH]C=C(C4([O])OO4)C=C3)C=C2)OO1. Metal clusters: 4 [Gd] ,8 [Cu]. The MOF has largest included sphere 4.78 A, density 1.21 g/cm3, surface area 3895.61 m2/g, accessible volume 0.43 cm3/g

WOZGOH_clean

KCu6C27N7H28S3O6 crystallizes in the monoclinic C2/c space group. K(1) is bonded in a 6-coordinate geometry to one S(1), one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The K(1)-S(1) bond length is 3.25 Å. The K(1)-O(1) bond length is 2.83 Å. The K(1)-O(2) bond length is 2.91 Å. The K(1)-O(3) bond length is 2.80 Å. The K(1)-O(4) bond length is 2.90 Å. The K(1)-O(5) bond length is 2.88 Å. The K(1)-O(6) bond length is 2.76 Å. There are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted tetrahedral geometry to one C(21), one C(22), one N(6), and one S(1) atom. The Cu(1)-C(21) bond length is 2.36 Å. The Cu(1)-C(22) bond length is 2.00 Å. The Cu(1)-N(6) bond length is 1.93 Å. The Cu(1)-S(1) bond length is 2.31 Å. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to one C(21), one C(22), one N(4), and one S(2) atom. The Cu(2)-C(21) bond length is 1.95 Å. The Cu(2)-C(22) bond length is 2.13 Å. The Cu(2)-N(4) bond length is 1.94 Å. The Cu(2)-S(2) bond length is 2.43 Å. In the third Cu site, Cu(3) is bonded in a trigonal planar geometry to one C(24), one C(25), and one C(26) atom. The Cu(3)-C(24) bond length is 1.92 Å. The Cu(3)-C(25) bond length is 1.90 Å. The Cu(3)-C(26) bond length is 1.90 Å. In the fourth Cu site, Cu(4) is bonded in a trigonal planar geometry to one C(27), one N(1), and one N(5) atom. The Cu(4)-C(27) bond length is 1.86 Å. The Cu(4)-N(1) bond length is 1.96 Å. The Cu(4)-N(5) bond length is 1.93 Å. In the fifth Cu site, Cu(5) is bonded to one C(23), one N(2), and two equivalent S(3) atoms to form distorted edge-sharing CuCS2N trigonal pyramids. The Cu(5)-C(23) bond length is 1.84 Å. The Cu(5)-N(2) bond length is 1.90 Å. There is one shorter (2.43 Å) and one longer (2.79 Å) Cu(5)-S(3) bond length. In the sixth Cu site, Cu(6) is bonded in a 2-coordinate geometry to one C(24), one N(3), and one N(7) atom. The Cu(6)-C(24) bond length is 2.33 Å. The Cu(6)-N(3) bond length is 1.93 Å. The Cu(6)-N(7) bond length is 1.92 Å. There are twenty-seven inequivalent C sites. In the first C site, C(1) is bonded in a water-like geometry to one H(1), one H(2), and one S(1) atom. The C(1)-H(1) bond length is 0.97 Å. The C(1)-H(2) bond length is 0.97 Å. The C(1)-S(1) bond length is 1.81 Å. In the second C site, C(2) is bonded in a distorted trigonal non-coplanar geometry to one H(3), one H(4), and one O(1) atom. The C(2)-H(3) bond length is 0.97 Å. The C(2)-H(4) bond length is 0.97 Å. The C(2)-O(1) bond length is 1.41 Å. In the third C site, C(3) is bonded in a single-bond geometry to one O(1) atom. The C(3)-O(1) bond length is 1.41 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one O(2) atom. The C(4)-O(2) bond length is 1.41 Å. In the fifth C site, C(5) is bonded in a single-bond geometry to one O(2) atom. The C(5)-O(2) bond length is 1.42 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(8) and one O(2) atom. The C(6)-C(8) bond length is 1.50 Å. The C(6)-O(2) bond length is 1.42 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(8) and one O(2) atom. The C(7)-C(8) bond length is 1.50 Å. The C(7)-O(2) bond length is 1.41 Å. In the eighth C site, C(8) is bonded in a 3-coordinate geometry to one C(6), one C(7), and one S(2) atom. The C(8)-S(2) bond length is 1.81 Å. In the ninth C site, C(9) is bonded in a water-like geometry to one H(5), one H(6), and one S(2) atom. The C(9)-H(5) bond length is 0.97 Å. The C(9)-H(6) bond length is 0.97 Å. The C(9)-S(2) bond length is 1.81 Å. In the tenth C site, C(10) is bonded in a distorted trigonal non-coplanar geometry to two equivalent H(7,8) and one O(3) atom. Both C(10)-H(7,8) bond lengths are 0.97 Å. The C(10)-O(3) bond length is 1.41 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal non-coplanar geometry to two equivalent H(9,10) and one O(3) atom. Both C(11)-H(9,10) bond lengths are 0.97 Å. The C(11)-O(3) bond length is 1.41 Å. In the twelfth C site, C(12) is bonded in a distorted trigonal non-coplanar geometry to one H(11), one H(12), and one O(4) atom. The C(12)-H(11) bond length is 0.97 Å. The C(12)-H(12) bond length is 0.97 Å. The C(12)-O(4) bond length is 1.41 Å. In the thirteenth C site, C(13) is bonded in a distorted trigonal non-coplanar geometry to one H(13), one H(14), and one O(4) atom. The C(13)-H(13) bond length is 0.97 Å. The C(13)-H(14) bond length is 0.97 Å. The C(13)-O(4) bond length is 1.41 Å. In the fourteenth C site, C(14) is bonded in a water-like geometry to one H(15), one H(16), and one S(1) atom. The C(14)-H(15) bond length is 0.97 Å. The C(14)-H(16) bond length is 0.97 Å. The C(14)-S(1) bond length is 1.81 Å. In the fifteenth C site, C(15) is bonded in a water-like geometry to two equivalent H(17,18) and one S(3) atom. Both C(15)-H(17,18) bond lengths are 0.97 Å. The C(15)-S(3) bond length is 1.81 Å. In the sixteenth C site, C(16) is bonded in a distorted trigonal non-coplanar geometry to one H(19), one H(20), and one O(5) atom. The C(16)-H(19) bond length is 0.97 Å. The C(16)-H(20) bond length is 0.97 Å. The C(16)-O(5) bond length is 1.41 Å. In the seventeenth C site, C(17) is bonded in a distorted trigonal non-coplanar geometry to one H(21), one H(22), and one O(5) atom. The C(17)-H(21) bond length is 0.97 Å. The C(17)-H(22) bond length is 0.97 Å. The C(17)-O(5) bond length is 1.41 Å. In the eighteenth C site, C(18) is bonded in a distorted trigonal non-coplanar geometry to one H(23,26); one H(24,25); and one O(6) atom. The C(18)-H(23,26) bond length is 0.97 Å. The C(18)-H(24,25) bond length is 0.97 Å. The C(18)-O(6) bond length is 1.41 Å. In the nineteenth C site, C(19) is bonded in a distorted trigonal non-coplanar geometry to one H(23,26); one H(24,25); and one O(6) atom. The C(19)-H(23,26) bond length is 0.97 Å. The C(19)-H(24,25) bond length is 0.97 Å. The C(19)-O(6) bond length is 1.42 Å. In the twentieth C site, C(20) is bonded in a water-like geometry to two equivalent H(27,28) and one S(3) atom. Both C(20)-H(27,28) bond lengths are 0.97 Å. The C(20)-S(3) bond length is 1.81 Å. In the twenty-first C site, C(21) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one N(1) atom. The C(21)-N(1) bond length is 1.14 Å. In the twenty-second C site, C(22) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one N(2) atom. The C(22)-N(2) bond length is 1.13 Å. In the twenty-third C site, C(23) is bonded in a linear geometry to one Cu(5) and one N(3) atom. The C(23)-N(3) bond length is 1.14 Å. In the twenty-fourth C site, C(24) is bonded in a 3-coordinate geometry to one Cu(3), one Cu(6), and one N(4) atom. The C(24)-N(4) bond length is 1.14 Å. In the twenty-fifth C site, C(25) is bonded in a linear geometry to one Cu(3) and one N(5) atom. The C(25)-N(5) bond length is 1.14 Å. In the twenty-sixth C site, C(26) is bonded in a distorted linear geometry to one Cu(3) and one N(6) atom. The C(26)-N(6) bond length is 1.15 Å. In the twenty-seventh C site, C(27) is bonded in a linear geometry to one Cu(4) and one N(7) atom. The C(27)-N(7) bond length is 1.16 Å. There are seven inequivalent N sites. In the first N site, N(1) is bonded in a linear geometry to one Cu(4) and one C(21) atom. In the second N site, N(2) is bonded in a distorted linear geometry to one Cu(5) and one C(22) atom. In the third N site, N(3) is bonded in a linear geometry to one Cu(6) and one C(23) atom. In the fourth N site, N(4) is bonded in a linear geometry to one Cu(2) and one C(24) atom. In the fifth N site, N(5) is bonded in a linear geometry to one Cu(4) and one C(25) atom. In the sixth N site, N(6) is bonded in a linear geometry to one Cu(1) and one C(26) atom. In the seventh N site, N(7) is bonded in a linear geometry to one Cu(6) and one C(27) atom. There are twenty-two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(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(2) 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(9) atom. In the seventh H site, H(7,8) is bonded in a single-bond geometry to one C(10) atom. In the eighth H site, H(9,10) is bonded in a single-bond geometry to one C(11) atom. In the ninth H site, H(11) is bonded in a single-bond geometry to one C(12) atom. In the tenth H site, H(12) is bonded in a single-bond geometry to one C(12) atom. In the eleventh H site, H(13) is bonded in a single-bond geometry to one C(13) atom. In the twelfth H site, H(14) is bonded in a single-bond geometry to one C(13) atom. In the thirteenth H site, H(15) is bonded in a single-bond geometry to one C(14) atom. In the fourteenth H site, H(16) is bonded in a single-bond geometry to one C(14) atom. In the fifteenth H site, H(17,18) is bonded in a single-bond geometry to one C(15) atom. In the sixteenth H site, H(19) is bonded in a single-bond geometry to one C(16) atom. In the seventeenth H site, H(20) is bonded in a single-bond geometry to one C(16) atom. In the eighteenth H site, H(21) is bonded in a single-bond geometry to one C(17) atom. In the nineteenth H site, H(22) is bonded in a single-bond geometry to one C(17) atom. In the twentieth H site, H(23,26) is bonded in a single-bond geometry to one C(18) atom. In the twenty-first H site, H(24,25) is bonded in a single-bond geometry to one C(18) atom. In the twenty-second H site, H(27,28) is bonded in a single-bond geometry to one C(20) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted trigonal non-coplanar geometry to one K(1), one Cu(1), one C(1), and one C(14) atom. In the second S site, S(2) is bonded in a distorted trigonal non-coplanar geometry to one Cu(2), one C(8), and one C(9) atom. In the third S site, S(3) is bonded to two equivalent Cu(5), one C(15), and one C(20) atom to form edge-sharing SCu2C2 tetrahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one K(1), one C(2), and one C(3) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one K(1), one C(4), one C(5), one C(6), and one C(7) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one K(1), one C(10), and one C(11) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one K(1), one C(12), and one C(13) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one K(1), one C(16), and one C(17) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one K(1), one C(18), and one C(19) atom. Linkers: 6 C1COCCSCCOCCOCCSCCO1 ,8 [C][C]1[C]O[C]2[C](OCCSCCOCCOCC[S])[C]12. Metal clusters: 8 [K] ,48 [Cu]. The MOF has largest included sphere 4.69 A, density 1.74 g/cm3, surface area 3721.16 m2/g, accessible volume 0.18 cm3/g

NOHSUA_clean

Ca5H48(C3O)26(C5H3)6 crystallizes in the monoclinic P2_1/c space group. The structure consists of four 1,3,5-triisopropenyl benzene molecules inside a Ca5H48(C3O)26 framework. In the Ca5H48(C3O)26 framework, there are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to one O(10), one O(11), one O(2), one O(3), one O(4), and two equivalent O(1) atoms. The Ca(1)-O(10) bond length is 2.47 Å. The Ca(1)-O(11) bond length is 2.42 Å. The Ca(1)-O(2) bond length is 2.42 Å. The Ca(1)-O(3) bond length is 2.66 Å. The Ca(1)-O(4) bond length is 2.43 Å. There is one shorter (2.46 Å) and one longer (2.52 Å) Ca(1)-O(1) bond length. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one O(13), one O(3), one O(6), one O(7), one O(8), and one O(9) atom. The Ca(2)-O(13) bond length is 2.28 Å. The Ca(2)-O(3) bond length is 2.37 Å. The Ca(2)-O(6) bond length is 2.41 Å. The Ca(2)-O(7) bond length is 2.55 Å. The Ca(2)-O(8) bond length is 2.67 Å. The Ca(2)-O(9) bond length is 2.35 Å. In the third Ca site, Ca(3) is bonded in an octahedral geometry to two equivalent O(12), two equivalent O(7), and two equivalent O(8) atoms. Both Ca(3)-O(12) bond lengths are 2.27 Å. Both Ca(3)-O(7) bond lengths are 2.37 Å. Both Ca(3)-O(8) bond lengths are 2.35 Å. There are thirty-nine inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(7) atom. The C(1)-C(2) bond length is 1.40 Å. The C(1)-C(6) bond length is 1.39 Å. The C(1)-C(7) bond length is 1.50 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(4) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-H(4) bond length is 0.95 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(14), one C(2), and one C(4) atom. The C(3)-C(14) bond length is 1.49 Å. The C(3)-C(4) 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), one C(5), and one H(5) atom. The C(4)-C(5) bond length is 1.40 Å. The C(4)-H(5) bond length is 0.95 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(21), one C(4), and one C(6) atom. The C(5)-C(21) bond length is 1.48 Å. The C(5)-C(6) bond length is 1.40 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(1), one C(5), and one H(6) atom. The C(6)-H(6) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(1), one C(12), and one C(8) atom. The C(7)-C(12) bond length is 1.38 Å. The C(7)-C(8) bond length is 1.40 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(7) atom. The C(8)-C(9) bond length is 1.39 Å. The C(8)-H(7) 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(8) atom. The C(9)-C(10) bond length is 1.38 Å. The C(9)-H(8) 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 1.39 Å. The C(10)-C(13) bond length is 1.50 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(10) and one H(9) atom. The C(11)-H(9) bond length is 0.95 Å. In the twelfth C site, C(12) is bonded in a single-bond geometry to one C(7) and one H(10) atom. The C(12)-H(10) bond length is 0.95 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(2), and one O(3) atom. The C(13)-O(2) bond length is 1.26 Å. The C(13)-O(3) bond length is 1.24 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(15), one C(19), and one C(3) atom. The C(14)-C(15) bond length is 1.40 Å. The C(14)-C(19) bond length is 1.39 Å. In the fifteenth C site, C(15) is bonded in a single-bond geometry to one C(14) and one H(11) atom. The C(15)-H(11) bond length is 0.95 Å. In the sixteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(17) and one H(12) atom. The C(16)-C(17) bond length is 1.40 Å. The C(16)-H(12) 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 1.40 Å. The C(17)-C(20) bond length is 1.48 Å. In the eighteenth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(17), one C(19), and one H(13) atom. The C(18)-C(19) bond length is 1.38 Å. The C(18)-H(13) 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), one C(18), and one H(14) atom. The C(19)-H(14) bond length is 0.95 Å. In the twentieth C site, C(20) is bonded in a 2-coordinate geometry to one C(17), one O(4), and one O(5) atom. The C(20)-O(4) bond length is 1.22 Å. The C(20)-O(5) bond length is 1.32 Å. In the twenty-first C site, C(21) is bonded in a trigonal planar geometry to one C(22), one C(26), and one C(5) atom. The C(21)-C(22) bond length is 1.40 Å. The C(21)-C(26) bond length is 1.40 Å. In the twenty-second C site, C(22) is bonded in a distorted single-bond geometry to one C(21) and one H(15) atom. The C(22)-H(15) bond length is 0.95 Å. In the twenty-third C site, C(23) is bonded in a distorted single-bond geometry to one C(24) and one H(16) atom. The C(23)-C(24) bond length is 1.39 Å. The C(23)-H(16) bond length is 0.95 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 1.40 Å. The C(24)-C(27) 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(17) atom. The C(25)-C(26) bond length is 1.38 Å. The C(25)-H(17) bond length is 0.95 Å. In the twenty-sixth C site, C(26) is bonded in a distorted single-bond geometry to one C(21), one C(25), and one H(18) atom. The C(26)-H(18) bond length is 0.95 Å. In the twenty-seventh C site, C(27) is bonded in a bent 120 degrees geometry to one C(24), one O(6), and one O(7) atom. The C(27)-O(6) bond length is 1.26 Å. The C(27)-O(7) bond length is 1.29 Å. In the twenty-eighth C site, C(36) is bonded in a single-bond geometry to one C(37) and one H(23) atom. The C(36)-C(37) bond length is 1.39 Å. The C(36)-H(23) bond length is 0.95 Å. In the twenty-ninth C site, C(37) is bonded in a trigonal planar geometry to one C(36), one C(38), and one C(40) atom. The C(37)-C(38) bond length is 1.41 Å. The C(37)-C(40) bond length is 1.50 Å. In the thirtieth C site, C(38) is bonded in a distorted single-bond geometry to one C(37) and one H(24) atom. The C(38)-H(24) bond length is 0.95 Å. In the thirty-first C site, C(40) is bonded in a distorted bent 120 degrees geometry to one C(37), one O(8), and one O(9) atom. The C(40)-O(8) bond length is 1.27 Å. The C(40)-O(9) bond length is 1.25 Å. In the thirty-second C site, C(43) is bonded in a distorted single-bond geometry to one C(44) and one H(27,28) atom. The C(43)-C(44) bond length is 1.39 Å. The C(43)-H(27,28) bond length is 0.95 Å. In the thirty-third C site, C(44) is bonded in a trigonal planar geometry to one C(43), one C(45), and one C(47) atom. The C(44)-C(45) bond length is 1.37 Å. The C(44)-C(47) bond length is 1.50 Å. In the thirty-fourth C site, C(45) is bonded in a distorted single-bond geometry to one C(44) and one H(27,28) atom. The C(45)-H(27,28) bond length is 0.95 Å. In the thirty-fifth C site, C(47) is bonded in a distorted bent 120 degrees geometry to one C(44), one O(10), and one O(11) atom. The C(47)-O(10) bond length is 1.26 Å. The C(47)-O(11) bond length is 1.26 Å. In the thirty-sixth C site, C(50) is bonded in a distorted single-bond geometry to one C(51) and one H(31) atom. The C(50)-C(51) bond length is 1.40 Å. The C(50)-H(31) bond length is 0.95 Å. In the thirty-seventh C site, C(51) is bonded in a trigonal planar geometry to one C(50), one C(52), and one C(54) atom. The C(51)-C(52) bond length is 1.40 Å. The C(51)-C(54) bond length is 1.49 Å. In the thirty-eighth C site, C(52) is bonded in a distorted single-bond geometry to one C(51) and one H(32) atom. The C(52)-H(32) bond length is 0.95 Å. In the thirty-ninth C site, C(54) is bonded in a distorted bent 120 degrees geometry to one C(51), one O(12), and one O(13) atom. The C(54)-O(12) bond length is 1.26 Å. The C(54)-O(13) bond length is 1.25 Å. There are twenty-three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. The H(1)-O(1) bond length is 0.84 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) atom. The H(2)-O(1) bond length is 0.84 Å. In the third H site, H(3) is bonded in a distorted single-bond geometry to one O(2) and one O(5) atom. The H(3)-O(2) bond length is 1.71 Å. The H(3)-O(5) bond length is 0.83 Å. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(2) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(4) 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) is bonded in a single-bond geometry to one C(11) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(12) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(15) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(16) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(18) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(19) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(22) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(23) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(25) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(26) atom. In the nineteenth H site, H(23) is bonded in a single-bond geometry to one C(36) atom. In the twentieth H site, H(24) is bonded in a single-bond geometry to one C(38) atom. In the twenty-first H site, H(27,28) is bonded in a single-bond geometry to one C(43) atom. In the twenty-second H site, H(31) is bonded in a single-bond geometry to one C(50) atom. In the twenty-third H site, H(32) is bonded in a single-bond geometry to one C(52) atom. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to two equivalent Ca(1), one H(1), and one H(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one C(13), and one H(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), and one C(13) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ca(1) and one C(20) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one C(20) and one H(3) atom. In the sixth O site, O(6) is bonded in a distorted L-shaped geometry to one Ca(2) and one C(27) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ca(2), one Ca(3), and one C(27) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ca(2), one Ca(3), and one C(40) atom. In the ninth O site, O(9) is bonded in a water-like geometry to one Ca(2) and one C(40) atom. In the tenth O site, O(10) is bonded in a distorted L-shaped geometry to one Ca(1) and one C(47) atom. In the eleventh O site, O(11) is bonded in a distorted L-shaped geometry to one Ca(1) and one C(47) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Ca(3) and one C(54) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one Ca(2) and one C(54) atom. Linkers: 4 [O]C(=O)c1ccc(-c2cc(-c3ccc(C([O])=O)cc3)cc(-c3ccc(C([O])=O)cc3)c2)cc1 ,4 [O]C(=O)c1ccc(-c2cc(-c3ccc(C([O])=O)cc3)cc(-c3ccc(C(=O)O)cc3)c2)cc1. Metal clusters: 10 [Ca]. The MOF has largest included sphere 8.37 A, density 0.87 g/cm3, surface area 4739.26 m2/g, accessible volume 0.65 cm3/g

HIBGIJ_clean

Mn(HCOO)2 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 67-70°. The Mn(1)-O(1) bond length is 2.20 Å. The Mn(1)-O(2) bond length is 2.20 Å. The Mn(1)-O(3) bond length is 2.19 Å. The Mn(1)-O(4) bond length is 2.17 Å. The Mn(1)-O(5) bond length is 2.19 Å. The Mn(1)-O(6) bond length is 2.14 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(12), one O(2), one O(3), one O(5), and one O(9) atom to form edge-sharing MnO6 octahedra. The Mn(2)-O(1) bond length is 2.16 Å. The Mn(2)-O(12) bond length is 2.13 Å. The Mn(2)-O(2) bond length is 2.18 Å. The Mn(2)-O(3) bond length is 2.23 Å. The Mn(2)-O(5) bond length is 2.22 Å. The Mn(2)-O(9) bond length is 2.12 Å. In the third Mn site, Mn(3) is bonded to two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 67°. Both Mn(3)-O(6) bond lengths are 2.19 Å. Both Mn(3)-O(7) bond lengths are 2.17 Å. Both Mn(3)-O(8) bond lengths are 2.16 Å. In the fourth Mn site, Mn(4) is bonded to two equivalent O(10), two equivalent O(11), and two equivalent O(4) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 70°. Both Mn(4)-O(10) bond lengths are 2.16 Å. Both Mn(4)-O(11) bond lengths are 2.15 Å. Both Mn(4)-O(4) bond lengths are 2.21 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 1.27 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 1.27 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one H(4), one O(4), and one O(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 1.25 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 1.27 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 1.23 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 Mn(1), one Mn(2), and one C(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one C(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one C(3) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mn(1), one Mn(4), and one C(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one C(5) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Mn(1), one Mn(3), and one C(6) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Mn(3) and one C(1) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Mn(3) and one C(2) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Mn(2) and one C(4) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Mn(4) and one C(5) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Mn(4) and one C(6) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Mn(2) and one C(3) atom. Linkers: 24 [O]C=O. Metal clusters: 12 [Mn]. The MOF has largest included sphere 4.81 A, density 1.66 g/cm3, surface area 2971.79 m2/g, accessible volume 0.22 cm3/g

CUYVOI_clean

Zn2C27H22(NO)8 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 tetrahedral geometry to one N(1), one N(3), one O(5), and one O(7) atom. The Zn(1)-N(1) bond length is 2.03 Å. The Zn(1)-N(3) bond length is 2.01 Å. The Zn(1)-O(5) bond length is 1.93 Å. The Zn(1)-O(7) bond length is 1.94 Å. In the second Zn site, Zn(2) is bonded in a tetrahedral geometry to one N(6), one N(7), one O(2), and one O(4) atom. The Zn(2)-N(6) bond length is 1.99 Å. The Zn(2)-N(7) bond length is 1.99 Å. The Zn(2)-O(2) bond length is 1.93 Å. The Zn(2)-O(4) bond length is 1.95 Å. There are twenty-seven inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one N(1), and one H(1) atom. The C(1)-C(2) bond length is 1.35 Å. The C(1)-N(1) bond length is 1.37 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(1), one N(2), and one H(2) atom. The C(2)-N(2) bond length is 1.39 Å. The C(2)-H(2) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(3) atom. The C(3)-N(1) bond length is 1.32 Å. The C(3)-N(2) bond length is 1.34 Å. The C(3)-H(3) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a 3-coordinate geometry to one C(5); one N(2); and two equivalent H(4,5) atoms. The C(4)-C(5) bond length is 1.55 Å. The C(4)-N(2) bond length is 1.47 Å. Both C(4)-H(4,5) bond lengths are 0.97 Å. In the fifth C site, C(5) is bonded in a tetrahedral geometry to one C(10), one C(14), one C(4), and one C(6) atom. The C(5)-C(10) bond length is 1.55 Å. The C(5)-C(14) bond length is 1.52 Å. The C(5)-C(6) bond length is 1.56 Å. In the sixth C site, C(6) is bonded in a 3-coordinate geometry to one C(5), one N(4), one H(6), and one H(7) atom. The C(6)-N(4) bond length is 1.47 Å. The C(6)-H(6) bond length is 0.97 Å. The C(6)-H(7) bond length is 0.97 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(8) atom. The C(7)-N(3) bond length is 1.30 Å. The C(7)-N(4) bond length is 1.35 Å. The C(7)-H(8) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(9), one N(3), and one H(9) atom. The C(8)-C(9) bond length is 1.35 Å. The C(8)-N(3) bond length is 1.37 Å. The C(8)-H(9) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(8), one N(4), and one H(10) atom. The C(9)-N(4) bond length is 1.37 Å. The C(9)-H(10) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a 3-coordinate geometry to one C(5); one N(5); and two equivalent H(11,12) atoms. The C(10)-N(5) bond length is 1.48 Å. Both C(10)-H(11,12) bond lengths are 0.97 Å. In the eleventh C site, C(11) is bonded in a 3-coordinate geometry to one C(12), one N(5), and one H(13) atom. The C(11)-C(12) bond length is 1.35 Å. The C(11)-N(5) bond length is 1.38 Å. The C(11)-H(13) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(11), one N(6), and one H(14) atom. The C(12)-N(6) bond length is 1.38 Å. The C(12)-H(14) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one N(5), one N(6), and one H(15) atom. The C(13)-N(5) bond length is 1.34 Å. The C(13)-N(6) bond length is 1.31 Å. The C(13)-H(15) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a 3-coordinate geometry to one C(5); one N(8); and two equivalent H(16,17) atoms. The C(14)-N(8) bond length is 1.48 Å. Both C(14)-H(16,17) bond lengths are 0.97 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(16), one N(8), and one H(18) atom. The C(15)-C(16) bond length is 1.34 Å. The C(15)-N(8) bond length is 1.37 Å. The C(15)-H(18) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(15), one N(7), and one H(19) atom. The C(16)-N(7) bond length is 1.37 Å. The C(16)-H(19) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a trigonal planar geometry to one N(7), one N(8), and one H(20) atom. The C(17)-N(7) bond length is 1.32 Å. The C(17)-N(8) bond length is 1.35 Å. The C(17)-H(20) bond length is 0.93 Å. In the eighteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(19), one O(1), and one O(2) atom. The C(18)-C(19) bond length is 1.53 Å. The C(18)-O(1) bond length is 1.23 Å. The C(18)-O(2) bond length is 1.26 Å. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one C(18), one C(20), and one C(21) atom. The C(19)-C(20) bond length is 1.40 Å. The C(19)-C(21) bond length is 1.40 Å. In the twentieth C site, C(20) is bonded in a trigonal planar geometry to one C(19), one C(21), and one C(22) atom. The C(20)-C(21) bond length is 1.40 Å. The C(20)-C(22) bond length is 1.50 Å. In the twenty-first C site, C(21) is bonded in a distorted single-bond geometry to one C(19), one C(20), and one H(21) atom. The C(21)-H(21) bond length is 0.93 Å. In the twenty-second C site, C(22) is bonded in a distorted bent 120 degrees geometry to one C(20), one O(3), and one O(4) atom. The C(22)-O(3) bond length is 1.22 Å. The C(22)-O(4) bond length is 1.28 Å. In the twenty-third C site, C(23) is bonded in a distorted bent 120 degrees geometry to one C(24), one O(5), and one O(6) atom. The C(23)-C(24) bond length is 1.52 Å. The C(23)-O(5) bond length is 1.27 Å. The C(23)-O(6) bond length is 1.23 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(26) atom. The C(24)-C(25) bond length is 1.37 Å. The C(24)-C(26) bond length is 1.42 Å. In the twenty-fifth C site, C(25) is bonded in a distorted single-bond geometry to one C(24), one C(26), and one H(22) atom. The C(25)-C(26) bond length is 1.39 Å. The C(25)-H(22) bond length is 0.93 Å. In the twenty-sixth C site, C(26) is bonded in a trigonal planar geometry to one C(24), one C(25), and one C(27) atom. The C(26)-C(27) bond length is 1.49 Å. In the twenty-seventh C site, C(27) is bonded in a distorted bent 120 degrees geometry to one C(26), one O(7), and one O(8) atom. The C(27)-O(7) bond length is 1.28 Å. The C(27)-O(8) bond length is 1.22 Å. There are eight inequivalent N sites. In the first N site, N(3) is bonded in a trigonal planar geometry to one Zn(1), one C(7), and one C(8) atom. In the second N site, N(4) is bonded in a trigonal planar geometry to one C(6), one C(7), and one C(9) atom. In the third N site, N(1) is bonded in a trigonal planar geometry to one Zn(1), one C(1), and one C(3) atom. In the fourth N site, N(2) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(4) atom. In the fifth N site, N(6) is bonded in a trigonal planar geometry to one Zn(2), one C(12), and one C(13) atom. In the sixth N site, N(7) is bonded in a trigonal planar geometry to one Zn(2), one C(16), and one C(17) atom. In the seventh N site, N(8) is bonded in a trigonal planar geometry to one C(14), one C(15), and one C(17) atom. In the eighth N site, N(5) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(13) atom. There are nineteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(4,5) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(6) 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) is bonded in a single-bond geometry to one C(7) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(8) atom. In the ninth H site, H(10) is bonded in a single-bond geometry to one C(9) atom. In the tenth H site, H(11,12) is bonded in a single-bond geometry to one C(10) atom. In the eleventh H site, H(13) is bonded in a single-bond geometry to one C(11) atom. In the twelfth H site, H(14) is bonded in a single-bond geometry to one C(12) atom. In the thirteenth H site, H(15) is bonded in a single-bond geometry to one C(13) atom. In the fourteenth H site, H(16,17) is bonded in a single-bond geometry to one C(14) atom. In the fifteenth H site, H(18) is bonded in a single-bond geometry to one C(15) atom. In the sixteenth H site, H(19) is bonded in a single-bond geometry to one C(16) atom. In the seventeenth H site, H(20) is bonded in a single-bond geometry to one C(17) atom. In the eighteenth H site, H(21) is bonded in a single-bond geometry to one C(21) atom. In the nineteenth H site, H(22) is bonded in a single-bond geometry to one C(25) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one C(18) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(18) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(22) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Zn(2) and one C(22) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one C(23) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one C(23) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(27) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one C(27) atom. Linkers: 4 c1cn(CC(Cn2ccnc2)(Cn2ccnc2)Cn2ccnc2)cn1 ,4 [O]C(=O)c1cc(C([O])=O)c(C([O])=O)cc1C([O])=O. Metal clusters: 8 O=[C]O[Zn]O[C]=O. The MOF has largest included sphere 4.52 A, density 1.43 g/cm3, surface area 4071.88 m2/g, accessible volume 0.25 cm3/g

XEBHOC_clean

CuH8(C3O)4C5NH2 is Indium-derived structured and crystallizes in the orthorhombic Imma space group. The structure is zero-dimensional and consists of eight n,n-dimethylprop-1-en-2-amine molecules and four CuH8(C3O)4 clusters. In each CuH8(C3O)4 cluster, 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 1.96 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.49 Å. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.26 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.37 Å. The C(2)-C(7) bond length is 1.39 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.38 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(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(7) and one H(3) atom. The C(6)-C(7) bond length is 1.39 Å. The C(6)-H(3) bond length is 0.93 Å. In the sixth 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 0.93 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(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. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(1) atom. Linkers: 2 [O]C(=O)c1ccc(N(c2ccc(C([O])=O)cc2)c2ccc(N(c3ccc(C([O])=O)cc3)c3ccc(C([O])=O)cc3)cc2)cc1. Metal clusters: 2 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: lvt. The MOF has largest included sphere 12.08 A, density 0.47 g/cm3, surface area 4179.37 m2/g, accessible volume 1.74 cm3/g

PEGQOJ_clean

TbC5H(NO2)2 crystallizes in the tetragonal I4_1/a space group. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a distorted pentagonal pyramidal geometry to one N(2), one N(3), one O(2), one O(3), one O(4), and one O(8) atom. The Tb(1)-N(2) bond length is 2.56 Å. The Tb(1)-N(3) bond length is 2.40 Å. The Tb(1)-O(2) bond length is 2.31 Å. The Tb(1)-O(3) bond length is 2.34 Å. The Tb(1)-O(4) bond length is 2.35 Å. The Tb(1)-O(8) bond length is 2.63 Å. In the second Tb site, Tb(2) is bonded in a 8-coordinate geometry to one N(1), one N(4), one O(1), one O(5), one O(6), one O(8), and two equivalent O(7) atoms. The Tb(2)-N(1) bond length is 2.46 Å. The Tb(2)-N(4) bond length is 2.48 Å. The Tb(2)-O(1) bond length is 2.38 Å. The Tb(2)-O(5) bond length is 2.44 Å. The Tb(2)-O(6) bond length is 2.33 Å. The Tb(2)-O(8) bond length is 2.70 Å. There is one shorter (2.47 Å) and one longer (2.51 Å) Tb(2)-O(7) bond length. There are ten 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 1.35 Å. The C(1)-N(2) bond length is 1.35 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one N(2) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(5) bond length is 1.45 Å. The C(2)-N(2) bond length is 1.39 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one N(1) atom. The C(3)-N(1) bond length is 1.37 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(4)-O(1) bond length is 1.27 Å. The C(4)-O(2) bond length is 1.24 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 1.23 Å. The C(5)-O(4) bond length is 1.29 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(2) atom. The C(6)-N(3) bond length is 1.31 Å. The C(6)-N(4) bond length is 1.33 Å. The C(6)-H(2) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a 3-coordinate geometry to one C(10), one C(8), and one N(3) atom. The C(7)-C(10) bond length is 1.45 Å. The C(7)-C(8) bond length is 1.35 Å. The C(7)-N(3) bond length is 1.41 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 N(4) atom. The C(8)-C(9) bond length is 1.48 Å. The C(8)-N(4) bond length is 1.39 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(5), and one O(6) atom. The C(9)-O(5) bond length is 1.24 Å. The C(9)-O(6) bond length is 1.26 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(7), and one O(8) atom. The C(10)-O(7) bond length is 1.32 Å. The C(10)-O(8) bond length is 1.23 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Tb(2), one C(1), and one C(3) atom. In the second N site, N(2) is bonded in a 3-coordinate geometry to one Tb(1), one C(1), and one C(2) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Tb(1), one C(6), and one C(7) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Tb(2), one C(6), and one C(8) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Tb(2) and one C(4) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Tb(1) and one C(4) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Tb(1) and one C(5) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Tb(1) and one C(5) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Tb(2) and one C(9) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Tb(2) and one C(9) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to two equivalent Tb(2) and one C(10) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Tb(1), one Tb(2), and one C(10) atom. Linkers: 14 [O]C(=O)C1=C(C([O])=O)N=C[N]1 ,2 [O]C(=O)[C]1N=CN=C1C([O])=O. Metal clusters: 16 [Tb]. The MOF has largest included sphere 5.07 A, density 2.53 g/cm3, surface area 1897.99 m2/g, accessible volume 0.17 cm3/g

MURCAD_clean

CuC8H7(NO2)2 crystallizes in the monoclinic C2/c space group. Cu(1) is bonded in a T-shaped geometry to one N(1), one O(1), and one O(3) atom. The Cu(1)-N(1) bond length is 2.08 Å. The Cu(1)-O(1) bond length is 1.94 Å. The Cu(1)-O(3) bond length is 1.97 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(4) atom. The C(1)-C(2) bond length is 1.40 Å. The C(1)-C(3) bond length is 1.37 Å. The C(1)-C(4) bond length is 1.49 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 1.38 Å. The C(2)-C(5) bond length is 1.50 Å. In the third C site, C(3) is bonded in a single-bond geometry to one C(1), one C(2), and one H(1) atom. The C(3)-H(1) bond length is 0.87 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(1), one O(1), and one O(2) atom. The C(4)-O(1) bond length is 1.26 Å. The C(4)-O(2) bond length is 1.24 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 1.29 Å. The C(5)-O(4) bond length is 1.21 Å. In the sixth C site, C(6) is bonded to one N(1), one N(2), one H(3), and one H(4) atom to form corner-sharing CH2N2 tetrahedra. The C(6)-N(1) bond length is 1.49 Å. The C(6)-N(2) bond length is 1.46 Å. The C(6)-H(3) bond length is 0.98 Å. The C(6)-H(4) bond length is 0.95 Å. In the seventh C site, C(7) is bonded to one N(1), one N(2), one H(5), and one H(6) atom to form corner-sharing CH2N2 tetrahedra. The C(7)-N(1) bond length is 1.49 Å. The C(7)-N(2) bond length is 1.45 Å. The C(7)-H(5) bond length is 1.06 Å. The C(7)-H(6) bond length is 0.93 Å. In the eighth C site, C(8) is bonded to two equivalent N(1) and two equivalent H(2) atoms to form corner-sharing CH2N2 tetrahedra. Both C(8)-N(1) bond lengths are 1.49 Å. Both C(8)-H(2) bond lengths are 1.04 Å. In the ninth C site, C(9) is bonded to two equivalent N(2) and two equivalent H(7) atoms to form corner-sharing CH2N2 tetrahedra. Both C(9)-N(2) bond lengths are 1.47 Å. Both C(9)-H(7) bond lengths are 1.00 Å. There are two inequivalent N sites. In the first N site, N(2) is bonded in a trigonal non-coplanar geometry to one C(6), one C(7), and one C(9) atom. In the second N site, N(1) is bonded to one Cu(1), one C(6), one C(7), and one C(8) atom to form corner-sharing NCuC3 tetrahedra. 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(8) 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(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(7) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(9) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(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 water-like 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 one C(5) atom. Linkers: 2 [O]C(=O)c1cc(C([O])=O)c(C([O])=O)cc1C([O])=O ,2 C1N2CN3CN1CN(C2)C3. Metal clusters: 4 O=[C]O[Cu]O[C]=O. The MOF has largest included sphere 4.60 A, density 1.19 g/cm3, surface area 3783.01 m2/g, accessible volume 0.42 cm3/g

FUMHEC_clean

CoC28N7H24O4 crystallizes in the triclinic P-1 space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in an octahedral geometry to two equivalent N(3), two equivalent N(7), and two equivalent O(1) atoms. Both Co(1)-N(3) bond lengths are 2.17 Å. Both Co(1)-N(7) bond lengths are 2.14 Å. Both Co(1)-O(1) bond lengths are 2.16 Å. In the second Co site, Co(2) is bonded in an octahedral geometry to two equivalent N(5), two equivalent N(6), and two equivalent O(2) atoms. Both Co(2)-N(5) bond lengths are 2.12 Å. Both Co(2)-N(6) bond lengths are 2.17 Å. Both Co(2)-O(2) bond lengths are 2.05 Å. There are twenty-eight inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(19), one C(28), and one C(7) atom. The C(1)-C(19) bond length is 1.39 Å. The C(1)-C(28) bond length is 1.52 Å. The C(1)-C(7) bond length is 1.39 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(1), and one O(2) atom. The C(2)-C(3) bond length is 1.52 Å. The C(2)-O(1) bond length is 1.25 Å. The C(2)-O(2) bond length is 1.26 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(18), one C(2), and one N(5) atom. The C(3)-C(18) bond length is 1.37 Å. The C(3)-N(5) bond length is 1.34 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one N(2), one N(3), and one H(1) atom. The C(4)-N(2) bond length is 1.35 Å. The C(4)-N(3) bond length is 1.31 Å. The C(4)-H(1) 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(20), one O(3), and one O(4) atom. The C(5)-C(20) bond length is 1.54 Å. The C(5)-O(3) bond length is 1.24 Å. The C(5)-O(4) bond length is 1.26 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one N(1), one N(6), and one H(2) atom. The C(6)-N(1) bond length is 1.34 Å. The C(6)-N(6) bond length is 1.32 Å. The C(6)-H(2) 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(19), and one N(2) atom. The C(7)-C(19) bond length is 1.38 Å. The C(7)-N(2) bond length is 1.45 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(11), one C(9), and one H(3) atom. The C(8)-C(11) bond length is 1.39 Å. The C(8)-C(9) bond length is 1.39 Å. The C(8)-H(3) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(11), one C(8), and one N(4) atom. The C(9)-C(11) bond length is 1.39 Å. The C(9)-N(4) bond length is 1.45 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one N(4), one N(7), and one H(4) atom. The C(10)-N(4) bond length is 1.33 Å. The C(10)-N(7) bond length is 1.30 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(25), one C(8), and one C(9) atom. The C(11)-C(25) bond length is 1.48 Å. In the twelfth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(14), one C(16), and one N(1) atom. The C(12)-C(14) bond length is 1.37 Å. The C(12)-C(16) bond length is 1.38 Å. The C(12)-N(1) bond length is 1.44 Å. In the thirteenth C site, C(13) is bonded in a 3-coordinate geometry to one C(24), one N(2), and one H(5) atom. The C(13)-C(24) bond length is 1.34 Å. The C(13)-N(2) bond length is 1.38 Å. The C(13)-H(5) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(12), one C(16), and one C(27) atom. The C(14)-C(16) bond length is 1.41 Å. The C(14)-C(27) bond length is 1.52 Å. In the fifteenth C site, C(15) is bonded in a 3-coordinate geometry to one C(17), one N(1), and one H(6) atom. The C(15)-C(17) bond length is 1.36 Å. The C(15)-N(1) bond length is 1.36 Å. The C(15)-H(6) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a single-bond geometry to one C(12), one C(14), and one H(7) atom. The C(16)-H(7) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a 2-coordinate geometry to one C(15), one N(6), and one H(8) atom. The C(17)-N(6) bond length is 1.38 Å. The C(17)-H(8) bond length is 0.93 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(3) 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 single-bond geometry to one C(1), one C(7), and one H(10) atom. The C(19)-H(10) bond length is 0.93 Å. In the twentieth C site, C(20) is bonded in a trigonal planar geometry to one C(21), one C(26), and one C(5) atom. The C(20)-C(21) bond length is 1.39 Å. The C(20)-C(26) bond length is 1.35 Å. In the twenty-first C site, C(21) is bonded in a distorted trigonal planar geometry to one C(20), one N(5), and one H(11) atom. The C(21)-N(5) bond length is 1.34 Å. The C(21)-H(11) bond length is 0.93 Å. In the twenty-second C site, C(22) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(12) atom. The C(22)-N(7) bond length is 1.38 Å. The C(22)-H(12) bond length is 0.93 Å. In the twenty-third C site, C(23) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(13) atom. The C(23)-N(4) bond length is 1.36 Å. The C(23)-H(13) bond length is 0.93 Å. In the twenty-fourth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one C(13), one N(3), and one H(14) atom. The C(24)-N(3) bond length is 1.39 Å. The C(24)-H(14) bond length is 0.93 Å. In the twenty-fifth C site, C(25) is bonded in a trigonal non-coplanar geometry to one C(11); one H(15); and two equivalent H(16,17) atoms. The C(25)-H(15) bond length is 0.96 Å. Both C(25)-H(16,17) bond lengths are 0.96 Å. In the twenty-sixth C site, C(26) is bonded in a distorted single-bond geometry to one C(20) and one H(18) atom. The C(26)-H(18) bond length is 0.93 Å. In the twenty-seventh C site, C(27) is bonded in a trigonal non-coplanar geometry to one C(14) and three equivalent H(19,20,21) atoms. All C(27)-H(19,20,21) bond lengths are 0.96 Å. In the twenty-eighth C site, C(28) is bonded in a trigonal non-coplanar geometry to one C(1) and three equivalent H(22,23,24) atoms. All C(28)-H(22,23,24) bond lengths are 0.96 Å. There are seven inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one C(12), one C(15), and one C(6) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(13), one C(4), and one C(7) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Co(1), one C(24), and one C(4) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one C(10), one C(23), and one C(9) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Co(2), one C(21), and one C(3) atom. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one Co(2), one C(17), and one C(6) atom. In the seventh N site, N(7) is bonded in a distorted trigonal planar geometry to one Co(1), one C(10), and one C(22) atom. There are nineteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(8) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(13) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(15) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(16) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(17) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(18) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(19) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(21) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(22) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(23) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(24) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(25) atom. In the sixteenth H site, H(16,17) is bonded in a single-bond geometry to one C(25) atom. In the seventeenth H site, H(18) is bonded in a single-bond geometry to one C(26) atom. In the eighteenth H site, H(19,20,21) is bonded in a single-bond geometry to one C(27) atom. In the nineteenth H site, H(22,23,24) 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 distorted bent 120 degrees geometry to one Co(1) and one C(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Co(2) and one C(2) atom. 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 single-bond geometry to one C(5) atom. Linkers: 2 Cc1cc(-n2ccnc2)c(C)cc1-n1c[c]nc1 ,3 Cc1cc(-n2ccnc2)c(C)cc1-n1ccnc1. Metal clusters: 2 [Co]. The MOF has largest included sphere 4.19 A, density 1.28 g/cm3, surface area 4733.04 m2/g, accessible volume 0.24 cm3/g

LEZMIN_clean

Zn3P4(HO3)4 crystallizes in the orthorhombic Pccn space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form ZnO4 tetrahedra that share a cornercorner with one P(1)HO3 tetrahedra and corners with three equivalent P(2)HO3 tetrahedra. The Zn(1)-O(3) bond length is 1.91 Å. The Zn(1)-O(4) bond length is 1.93 Å. The Zn(1)-O(5) bond length is 1.95 Å. The Zn(1)-O(6) bond length is 1.95 Å. In the second Zn site, Zn(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form ZnO4 tetrahedra that share corners with four equivalent P(1)HO3 tetrahedra. Both Zn(2)-O(1) bond lengths are 1.92 Å. Both Zn(2)-O(2) bond lengths are 1.94 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one H(1), one O(1), one O(2), and one O(3) atom to form PHO3 tetrahedra that share a cornercorner with one Zn(1)O4 tetrahedra and corners with two equivalent Zn(2)O4 tetrahedra. The P(1)-H(1) bond length is 1.32 Å. The P(1)-O(1) bond length is 1.52 Å. The P(1)-O(2) bond length is 1.49 Å. The P(1)-O(3) bond length is 1.52 Å. In the second P site, P(2) is bonded to one H(2), one O(4), one O(5), and one O(6) atom to form PHO3 tetrahedra that share corners with three equivalent Zn(1)O4 tetrahedra. The P(2)-H(2) bond length is 1.32 Å. The P(2)-O(4) bond length is 1.52 Å. The P(2)-O(5) bond length is 1.52 Å. The P(2)-O(6) bond length is 1.53 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one P(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one P(2) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zn(2) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Zn(1) and one P(2) atom. Linkers: 16 [O][PH]([O])=O. Metal clusters: 12 [Zn]. The MOF has largest included sphere 4.89 A, density 1.81 g/cm3, surface area 3160.04 m2/g, accessible volume 0.30 cm3/g

PEPFAT_clean

Zn5C27H9O19 crystallizes in the orthorhombic Ibam space group. There are seven inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted square co-planar geometry to one O(14), one O(15), one O(6), and one O(7) atom. The Zn(1)-O(14) bond length is 2.07 Å. The Zn(1)-O(15) bond length is 2.02 Å. The Zn(1)-O(6) bond length is 2.00 Å. The Zn(1)-O(7) bond length is 2.07 Å. In the second Zn site, Zn(2) is bonded to one O(1), one O(11), one O(16), and one O(19) atom to form ZnO4 tetrahedra that share a cornercorner with one Zn(4)O5 square pyramid and a cornercorner with one Zn(2)O4 tetrahedra. The Zn(2)-O(1) bond length is 1.97 Å. The Zn(2)-O(11) bond length is 1.95 Å. The Zn(2)-O(16) bond length is 1.92 Å. The Zn(2)-O(19) bond length is 1.97 Å. In the third Zn site, Zn(3) is bonded to one O(13), one O(18), one O(20), and one O(8) atom to form distorted ZnO4 tetrahedra that share a cornercorner with one Zn(3)O4 tetrahedra and a cornercorner with one Zn(6)O5 trigonal bipyramid. The Zn(3)-O(13) bond length is 2.02 Å. The Zn(3)-O(18) bond length is 2.50 Å. The Zn(3)-O(20) bond length is 2.06 Å. The Zn(3)-O(8) bond length is 2.00 Å. In the fourth Zn site, Zn(4) is bonded to one O(19), two equivalent O(10), and two equivalent O(2) atoms to form corner-sharing ZnO5 square pyramids. The Zn(4)-O(19) bond length is 2.15 Å. Both Zn(4)-O(10) bond lengths are 2.08 Å. Both Zn(4)-O(2) bond lengths are 2.07 Å. In the fifth Zn site, Zn(5) is bonded in a 5-coordinate geometry to one O(20), two equivalent O(12), and two equivalent O(18) atoms. The Zn(5)-O(20) bond length is 1.88 Å. Both Zn(5)-O(12) bond lengths are 2.11 Å. Both Zn(5)-O(18) bond lengths are 2.36 Å. In the sixth Zn site, Zn(6) is bonded to one O(20), two equivalent O(3), and two equivalent O(9) atoms to form distorted corner-sharing ZnO5 trigonal bipyramids. The Zn(6)-O(20) bond length is 1.96 Å. Both Zn(6)-O(3) bond lengths are 2.05 Å. Both Zn(6)-O(9) bond lengths are 2.05 Å. In the seventh Zn site, Zn(7) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(4) and two equivalent O(5) atoms. Both Zn(7)-O(4) bond lengths are 2.07 Å. Both Zn(7)-O(5) bond lengths are 2.01 Å. There are twenty-seven inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(7) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-C(6) bond length is 1.39 Å. The C(1)-C(7) bond length is 1.50 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(1) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(8) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-C(8) bond length is 1.45 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(4), one C(6), and one C(9) atom. The C(5)-C(6) bond length is 1.36 Å. The C(5)-C(9) bond length is 1.49 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(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 bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(7)-O(1) bond length is 1.29 Å. The C(7)-O(2) bond length is 1.22 Å. In the eighth C site, C(8) is bonded in a bent 120 degrees geometry to one C(3), one O(18), and one O(3) atom. The C(8)-O(18) bond length is 1.37 Å. The C(8)-O(3) bond length is 1.19 Å. In the ninth C site, C(9) is bonded in a bent 120 degrees geometry to one C(5), one O(4), and one O(5) atom. The C(9)-O(4) bond length is 1.26 Å. The C(9)-O(5) bond length is 1.24 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(15), and one C(16) atom. The C(10)-C(11) bond length is 1.40 Å. The C(10)-C(15) bond length is 1.37 Å. The C(10)-C(16) bond length is 1.50 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(10), one C(12), and one H(4) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-H(4) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(17) atom. The C(12)-C(13) bond length is 1.37 Å. The C(12)-C(17) bond length is 1.50 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(12), one C(14), and one H(5) atom. The C(13)-C(14) bond length is 1.41 Å. The C(13)-H(5) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(18) atom. The C(14)-C(15) bond length is 1.39 Å. The C(14)-C(18) bond length is 1.52 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(10), one C(14), and one H(6) atom. The C(15)-H(6) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a bent 120 degrees geometry to one C(10), one O(6), and one O(7) atom. The C(16)-O(6) bond length is 1.25 Å. The C(16)-O(7) bond length is 1.27 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(12), one O(8), and one O(9) atom. The C(17)-O(8) bond length is 1.24 Å. The C(17)-O(9) bond length is 1.21 Å. In the eighteenth C site, C(18) is bonded in a bent 120 degrees geometry to one C(14), one O(10), and one O(11) atom. The C(18)-O(10) bond length is 1.20 Å. The C(18)-O(11) bond length is 1.27 Å. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one C(20), one C(24), and one C(25) atom. The C(19)-C(20) bond length is 1.38 Å. The C(19)-C(24) bond length is 1.40 Å. The C(19)-C(25) bond length is 1.50 Å. In the twentieth C site, C(20) is bonded in a distorted single-bond geometry to one C(19), one C(21), and one H(7) atom. The C(20)-C(21) bond length is 1.38 Å. The C(20)-H(7) bond length is 0.93 Å. In the twenty-first C site, C(21) is bonded in a trigonal planar geometry to one C(20), one C(22), and one C(26) atom. The C(21)-C(22) bond length is 1.39 Å. The C(21)-C(26) bond length is 1.49 Å. In the twenty-second C site, C(22) is bonded in a distorted single-bond geometry to one C(21), one C(23), and one H(8) atom. The C(22)-C(23) bond length is 1.36 Å. The C(22)-H(8) bond length is 0.93 Å. In the twenty-third C site, C(23) is bonded in a trigonal planar geometry to one C(22), one C(24), and one C(27) atom. The C(23)-C(24) bond length is 1.38 Å. The C(23)-C(27) bond length is 1.52 Å. In the twenty-fourth C site, C(24) is bonded in a single-bond geometry to one C(19), one C(23), and one H(9) atom. The C(24)-H(9) bond length is 0.93 Å. In the twenty-fifth C site, C(25) is bonded in a distorted bent 120 degrees geometry to one C(19), one O(12), and one O(13) atom. The C(25)-O(12) bond length is 1.21 Å. The C(25)-O(13) bond length is 1.23 Å. In the twenty-sixth C site, C(26) is bonded in a bent 120 degrees geometry to one C(21), one O(14), and one O(15) atom. The C(26)-O(14) bond length is 1.26 Å. The C(26)-O(15) bond length is 1.27 Å. In the twenty-seventh C site, C(27) is bonded in a distorted bent 120 degrees geometry to one C(23), one O(16), and one O(17) atom. The C(27)-O(16) bond length is 1.21 Å. The C(27)-O(17) bond length is 1.29 Å. There are nine inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(11) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(13) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(15) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(20) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(22) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(24) atom. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(7) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Zn(4) and one C(7) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(6) and one C(8) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Zn(7) and one C(9) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Zn(7) and one C(9) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(16) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one C(16) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(17) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Zn(6) and one C(17) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Zn(4) and one C(18) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(18) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Zn(5) and one C(25) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(25) atom. In the fourteenth O site, O(14) is bonded in a single-bond geometry to one Zn(1) and one C(26) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one C(26) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(27) atom. In the seventeenth O site, O(17) is bonded in a single-bond geometry to one C(27) atom. In the eighteenth O site, O(18) is bonded in a distorted single-bond geometry to one Zn(3), one Zn(5), and one C(8) atom. In the nineteenth O site, O(19) is bonded in a distorted T-shaped geometry to one Zn(4) and two equivalent Zn(2) atoms. In the twentieth O site, O(20) is bonded in a see-saw-like geometry to one Zn(5), one Zn(6), and two equivalent Zn(3) atoms. Linkers: 24 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 6 [C]1O[Zn]23O[C]O[Zn](O1)(O[C]O2)O[C]O3 ,4 [O][C]O[Zn@]12O[C]O[Zn]3(O[C]O[Zn@](O[C][O])(O[C]O3)O1)O[C]O2 ,4 [O][C]O[Zn]12(O[C][O])O[C]O[Zn]O[C]O[Zn](O[C]O[Zn]O[C]O1)O2. The MOF has largest included sphere 10.92 A, density 1.00 g/cm3, surface area 3364.01 m2/g, accessible volume 0.68 cm3/g

UBECEM_clean

UC3H2O4 crystallizes in the hexagonal P6_122 space group. U(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. Both U(1)-O(1) bond lengths are 2.39 Å. Both U(1)-O(2) bond lengths are 2.43 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.51 Å. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.26 Å. In the second C site, C(2) is bonded in a bent 120 degrees geometry to two equivalent C(1) and two equivalent H(1) atoms. Both C(2)-H(1) bond lengths are 0.95 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 150 degrees geometry to one U(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one U(1) and one C(1) atom. Linkers: 6 [O]C(=O)CC([O])=O. Metal clusters: 6 [U]. The MOF has largest included sphere 4.88 A, density 2.41 g/cm3, surface area 1885.27 m2/g, accessible volume 0.21 cm3/g

LAZXOB_clean

Cu3H8(C11O6)2 crystallizes in the orthorhombic Immm space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(4), and one O(6) atom. The Cu(1)-O(1) bond length is 1.91 Å. The Cu(1)-O(3) bond length is 1.93 Å. The Cu(1)-O(4) bond length is 2.00 Å. The Cu(1)-O(6) bond length is 1.99 Å. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to four equivalent O(2) atoms. All Cu(2)-O(2) bond lengths are 1.97 Å. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to four equivalent O(5) atoms. All Cu(3)-O(5) bond lengths are 1.91 Å. There are sixteen inequivalent C sites. In the first C site, C(7) is bonded in a trigonal planar geometry to one C(8) and two equivalent C(4) atoms. The C(7)-C(8) bond length is 1.61 Å. Both C(7)-C(4) bond lengths are 1.43 Å. In the second C site, C(8) is bonded in a water-like geometry to one C(7), one C(9), and two equivalent H(2) atoms. The C(8)-C(9) bond length is 1.49 Å. Both C(8)-H(2) bond lengths are 0.99 Å. In the third C site, C(9) is bonded in a single-bond geometry to one C(8) atom. In the fourth C site, C(10) is bonded in a trigonal planar geometry to one C(11) and two equivalent C(5) atoms. The C(10)-C(11) bond length is 1.54 Å. Both C(10)-C(5) bond lengths are 1.42 Å. In the fifth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(10) and two equivalent O(2) atoms. Both C(11)-O(2) bond lengths are 1.23 Å. In the sixth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(15) and two equivalent O(5) atoms. The C(12)-C(15) bond length is 1.48 Å. Both C(12)-O(5) bond lengths are 1.32 Å. In the seventh C site, C(13) is bonded in a single-bond geometry to one C(16) atom. The C(13)-C(16) bond length is 1.57 Å. In the eighth C site, C(14) is bonded in a trigonal planar geometry to one C(16) and two equivalent C(1) atoms. The C(14)-C(16) bond length is 1.43 Å. Both C(14)-C(1) bond lengths are 1.44 Å. In the ninth C site, C(15) is bonded in a trigonal planar geometry to one C(12) and two equivalent C(2) atoms. Both C(15)-C(2) bond lengths are 1.42 Å. In the tenth C site, C(16) is bonded in a distorted water-like geometry to one C(13), one C(14), and two equivalent H(4) atoms. Both C(16)-H(4) bond lengths are 0.99 Å. In the eleventh C site, C(1) is bonded in a trigonal planar geometry to one C(14), one C(2), and one C(3) atom. The C(1)-C(2) bond length is 1.36 Å. The C(1)-C(3) bond length is 1.49 Å. In the twelfth C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(15), and one H(1) atom. The C(2)-H(1) bond length is 0.95 Å. In the thirteenth C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(3), and one O(4) atom. The C(3)-O(3) bond length is 1.15 Å. The C(3)-O(4) bond length is 1.29 Å. In the fourteenth C site, C(4) is bonded in a trigonal planar geometry to one C(5), one C(6), and one C(7) atom. The C(4)-C(5) bond length is 1.30 Å. The C(4)-C(6) bond length is 1.56 Å. In the fifteenth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(10), one C(4), and one H(3) atom. The C(5)-H(3) bond length is 0.95 Å. In the sixteenth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(1), and one O(6) atom. The C(6)-O(1) bond length is 1.34 Å. The C(6)-O(6) bond length is 1.14 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(8) 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(16) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Cu(1) and one C(6) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(11) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Cu(1) and one C(3) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Cu(1) and one C(3) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Cu(3) and one C(12) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one Cu(1) and one C(6) atom. Linkers: 8 [C]Cc1c(C([O])=O)cc(C([O])=O)cc1C([O])=O. Metal clusters: 6 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: fmj. The MOF has largest included sphere 9.35 A, density 1.04 g/cm3, surface area 3483.29 m2/g, accessible volume 0.66 cm3/g