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JUYJIY_clean

CdH10(C11O4)2 crystallizes in the tetragonal P4_32_12 space group. The structure consists of a CdH10(C11O4)2 framework. Cd(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), one O(7), and one O(8) atom. The Cd(1)-O(1) bond length is 2.50 Å. The Cd(1)-O(2) bond length is 2.35 Å. The Cd(1)-O(3) bond length is 2.25 Å. The Cd(1)-O(5) bond length is 2.40 Å. The Cd(1)-O(6) bond length is 2.47 Å. The Cd(1)-O(7) bond length is 2.28 Å. The Cd(1)-O(8) bond length is 2.53 Å. There are twenty-two inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(1), and one O(2) atom. The C(1)-C(3) bond length is 1.63 Å. The C(1)-O(1) bond length is 1.22 Å. The C(1)-O(2) bond length is 1.17 Å. In the second C site, C(2) is bonded in a bent 120 degrees geometry to one C(6), one O(3), and one O(4) atom. The C(2)-C(6) bond length is 1.48 Å. The C(2)-O(3) bond length is 1.29 Å. The C(2)-O(4) bond length is 1.22 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 1.37 Å. The C(3)-C(8) bond length is 1.36 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(17), one C(3), and one C(5) atom. The C(4)-C(17) bond length is 1.47 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(1) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-H(1) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(2), one C(5), and one C(7) atom. The C(6)-C(7) bond length is 1.41 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(6), one C(8), and one H(2) atom. The C(7)-C(8) bond length is 1.41 Å. The C(7)-H(2) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(3), one C(7), and one H(3) atom. The C(8)-H(3) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(5), and one O(6) atom. The C(9)-C(11) bond length is 1.55 Å. The C(9)-O(5) bond length is 1.23 Å. The C(9)-O(6) bond length is 1.22 Å. In the tenth C site, C(10) is bonded in a bent 120 degrees geometry to one C(14), one O(7), and one O(8) atom. The C(10)-C(14) bond length is 1.51 Å. The C(10)-O(7) bond length is 1.21 Å. The C(10)-O(8) bond length is 1.25 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(9) atom. The C(11)-C(12) bond length is 1.42 Å. The C(11)-C(16) bond length is 1.37 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(20) atom. The C(12)-C(13) bond length is 1.38 Å. The C(12)-C(20) bond length is 1.45 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(4) atom. The C(13)-C(14) bond length is 1.46 Å. The C(13)-H(4) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(10), one C(13), and one C(15) atom. The C(14)-C(15) bond length is 1.36 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 distorted single-bond geometry to one C(11) and one H(6) atom. The C(16)-H(6) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a trigonal planar geometry to one C(18), one C(22), and one C(4) atom. The C(17)-C(18) bond length is 1.39 Å. The C(17)-C(22) bond length is 1.42 Å. In the eighteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(17) and one H(7) atom. The C(18)-H(7) bond length is 0.93 Å. In the nineteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(20) and one H(8) atom. The C(19)-C(20) bond length is 1.36 Å. The C(19)-H(8) bond length is 0.93 Å. In the twentieth C site, C(20) is bonded in a trigonal planar geometry to one C(12), one C(19), and one C(21) atom. The C(20)-C(21) bond length is 1.45 Å. In the twenty-first C site, C(21) is bonded in a distorted single-bond geometry to one C(20) and one H(9) atom. The C(21)-H(9) bond length is 0.93 Å. In the twenty-second C site, C(22) is bonded in a distorted single-bond geometry to one C(17) and one H(10) atom. The C(22)-H(10) bond length is 0.93 Å. There are ten 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(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(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(16) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(18) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(19) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(21) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(22) atom. There are eight inequivalent O sites. In the first O site, O(2) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(1) atom. In the second O site, O(3) is bonded in a water-like geometry to one Cd(1) and one C(2) atom. In the third O site, O(4) is bonded in a single-bond geometry to one C(2) atom. In the fourth O site, O(5) is bonded in a distorted single-bond geometry to one Cd(1) and one C(9) atom. In the fifth O site, O(6) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(9) atom. In the sixth O site, O(7) is bonded in a water-like geometry to one Cd(1) and one C(10) atom. In the seventh O site, O(8) is bonded in a distorted single-bond geometry to one Cd(1) and one C(10) atom. In the eighth O site, O(1) is bonded in a distorted single-bond geometry to one Cd(1) and one C(1) atom. Linkers: 8 [O]C(=O)c1ccc(C([O])=O)c(-c2ccc(-c3cc(C([O])=O)ccc3C([O])=O)cc2)c1. Metal clusters: 8 O=[C]O[Cd]12(O[C]=O)(O[C]O1)O[C]O2. RCSR code: pts. The MOF has largest included sphere 8.94 A, density 0.86 g/cm3, surface area 4170.32 m2/g, accessible volume 0.68 cm3/g

IDUDES_clean

CuC12NH6O4CH crystallizes in the monoclinic P2_1/c space group. The structure consists of four 02329_fluka molecules inside a CuC12NH6O4 framework. In the CuC12NH6O4 framework, Cu(1) is bonded in a square pyramidal geometry to one N(1), one O(1), one O(2), one O(3), and one O(4) atom. The Cu(1)-N(1) bond length is 2.16 Å. The Cu(1)-O(1) bond length is 1.97 Å. The Cu(1)-O(2) bond length is 1.98 Å. The Cu(1)-O(3) bond length is 1.97 Å. The Cu(1)-O(4) bond length is 1.98 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(6), one O(1), and one O(2) atom. The C(1)-C(6) bond length is 1.49 Å. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.26 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(12), one C(4), and one C(7) atom. The C(2)-C(12) bond length is 1.38 Å. The C(2)-C(4) bond length is 1.50 Å. The C(2)-C(7) bond length is 1.39 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(3), and one O(4) atom. The C(3)-C(10) bond length is 1.49 Å. The C(3)-O(3) bond length is 1.27 Å. The C(3)-O(4) bond length is 1.26 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(2), one C(8), and one C(9) atom. The C(4)-C(8) bond length is 1.38 Å. The C(4)-C(9) bond length is 1.39 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(10), one C(6), and one H(1) atom. The C(5)-C(10) bond length is 1.40 Å. The C(5)-C(6) bond length is 1.38 Å. The C(5)-H(1) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(1), one C(5), and one C(9) atom. The C(6)-C(9) bond length is 1.40 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(2) and one H(2) atom. The C(7)-H(2) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(10), one C(4), and one H(3) atom. The C(8)-C(10) bond length is 1.40 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(4), one C(6), and one H(4) atom. 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(3), one C(5), and one C(8) atom. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(5) atom. The C(11)-N(1) bond length is 1.34 Å. The C(11)-H(5) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a 3-coordinate geometry to one C(2), one N(1), and one H(6) atom. The C(12)-N(1) bond length is 1.34 Å. The C(12)-H(6) bond length is 0.93 Å. N(1) is bonded in a trigonal planar geometry to one Cu(1), one C(11), and one C(12) atom. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(8) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(11) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(12) 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 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 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)c1cc(C([O])=O)cc(-c2cccnc2)c1. Metal clusters: 2 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: sql. The MOF has largest included sphere 4.48 A, density 1.27 g/cm3, surface area 3995.74 m2/g, accessible volume 0.39 cm3/g

ZUVTEP_clean

La2(C4H4O5)3 crystallizes in the hexagonal P-62c space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a distorted pentagonal pyramidal geometry to six equivalent O(1) atoms. All La(1)-O(1) bond lengths are 2.47 Å. In the second La site, La(2) is bonded in a 9-coordinate geometry to three equivalent O(3) and six equivalent O(2) atoms. All La(2)-O(3) bond lengths are 2.58 Å. All La(2)-O(2) bond lengths are 2.50 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 1.50 Å. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(2) is bonded in a distorted trigonal non-coplanar geometry to one C(1), one H(1), one H(2), and one O(3) atom. The C(2)-H(1) bond length is 0.96 Å. The C(2)-H(2) bond length is 0.96 Å. The C(2)-O(3) bond length is 1.42 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. There are three inequivalent O sites. In the first O site, O(3) is bonded in a distorted bent 120 degrees geometry to one La(2) and two equivalent C(2) atoms. In the second O site, O(1) is bonded in a distorted bent 150 degrees geometry to one La(1) and one C(1) atom. In the third O site, O(2) is bonded in a distorted bent 120 degrees geometry to one La(2) and one C(1) atom. Linkers: 6 [O]C(=O)COCC([O])=O. Metal clusters: 4 [La]. The MOF has largest included sphere 6.34 A, density 1.64 g/cm3, surface area 3155.92 m2/g, accessible volume 0.27 cm3/g

BAMKIM_clean

Cu2C13N6H12O5(CH)9 crystallizes in the monoclinic P2_1/c space group. The structure consists of four 02329_fluka molecules and eight isobutylene molecules inside a Cu2C13N6H12O5 framework. In the Cu2C13N6H12O5 framework, there are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square pyramidal geometry to one N(1), one N(4), one N(5), one O(1), and one O(5) atom. The Cu(1)-N(1) bond length is 2.03 Å. The Cu(1)-N(4) bond length is 2.36 Å. The Cu(1)-N(5) bond length is 1.98 Å. The Cu(1)-O(1) bond length is 1.95 Å. The Cu(1)-O(5) bond length is 1.92 Å. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to one N(2), one O(2), one O(3), one O(4), and two equivalent O(5) atoms. The Cu(2)-N(2) bond length is 2.01 Å. The Cu(2)-O(2) bond length is 1.97 Å. The Cu(2)-O(3) bond length is 2.53 Å. The Cu(2)-O(4) bond length is 1.99 Å. There is one shorter (1.93 Å) and one longer (2.26 Å) Cu(2)-O(5) bond length. There are thirteen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(1), one N(3), and one H(2) atom. The C(1)-N(1) bond length is 1.31 Å. The C(1)-N(3) bond length is 1.34 Å. The C(1)-H(2) bond length is 0.93 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one N(2), one N(3), and one H(3) atom. The C(2)-N(2) bond length is 1.31 Å. The C(2)-N(3) bond length is 1.35 Å. The C(2)-H(3) bond length is 0.93 Å. In the third C site, C(3) is bonded in a 3-coordinate geometry to one C(4); one N(3); and two equivalent H(4,5) atoms. The C(3)-C(4) bond length is 1.51 Å. The C(3)-N(3) bond length is 1.47 Å. Both C(3)-H(4,5) bond lengths are 0.97 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(9) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-C(9) bond length is 1.40 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one H(6) atom. The C(5)-H(6) bond length is 0.93 Å. In the sixth C site, C(7) is bonded in a distorted single-bond geometry to one C(8) and one H(8) atom. The C(7)-C(8) bond length is 1.38 Å. The C(7)-H(8) bond length is 0.93 Å. In the seventh 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 1.51 Å. The C(8)-C(9) bond length is 1.39 Å. In the eighth C site, C(9) is bonded in a distorted single-bond geometry to one C(4), one C(8), and one H(9) atom. The C(9)-H(9) bond length is 0.93 Å. In the ninth C site, C(10) is bonded in a 3-coordinate geometry to one C(8); one N(6); and two equivalent H(10,11) atoms. The C(10)-N(6) bond length is 1.50 Å. Both C(10)-H(10,11) bond lengths are 0.97 Å. In the tenth C site, C(11) is bonded in a trigonal planar geometry to one N(4), one N(6), and one H(12) atom. The C(11)-N(4) bond length is 1.29 Å. The C(11)-N(6) bond length is 1.34 Å. The C(11)-H(12) bond length is 0.93 Å. In the eleventh C site, C(12) is bonded in a trigonal planar geometry to one N(5), one N(6), and one H(13) atom. The C(12)-N(5) bond length is 1.30 Å. The C(12)-N(6) bond length is 1.34 Å. The C(12)-H(13) bond length is 0.93 Å. In the twelfth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(13)-O(1) bond length is 1.26 Å. The C(13)-O(2) bond length is 1.25 Å. In the thirteenth C site, C(22) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(22)-O(3) bond length is 1.24 Å. The C(22)-O(4) bond length is 1.27 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Cu(1), one C(1), and one N(2) atom. The N(1)-N(2) bond length is 1.37 Å. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Cu(2), one C(2), and one N(1) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one C(1), one C(2), and one C(3) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(11), and one 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 trigonal planar geometry to one Cu(1), one C(12), and one N(4) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(12) atom. There are ten inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(5) atom. The H(1)-O(5) bond length is 0.84 Å. In the second H site, H(2) is bonded in a single-bond geometry to one C(1) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(2) atom. In the fourth H site, H(4,5) is bonded in a single-bond geometry to one C(3) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(5) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(7) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(9) atom. In the eighth H site, H(10,11) is bonded in a single-bond geometry to one C(10) atom. In the ninth H site, H(12) is bonded in a single-bond geometry to one C(11) atom. In the tenth H site, H(13) is bonded in a single-bond geometry to one C(12) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(13) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(13) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Cu(2) and one C(22) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one Cu(2) and one C(22) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Cu(1), two equivalent Cu(2), and one H(1) atom. Linkers: 4 [O]C(=O)Cc1ccc(CC([O])=O)cc1 ,4 c1cc(Cn2cnnc2)cc(Cn2cnnc2)c1. Metal clusters: 8 [Cu]. The MOF has largest included sphere 6.80 A, density 1.11 g/cm3, surface area 4190.34 m2/g, accessible volume 0.42 cm3/g

VAKBIU_clean

MnC11H9(NO)3(CH)2CH3CO is Indium-derived structured and crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of thirty-two 02329_fluka molecules, sixteen dimethyl ether molecules, and eight MnC11H9(NO)3 clusters. In each MnC11H9(NO)3 cluster, Mn(1) is bonded to one N(1), one N(3), one O(2), one O(3), and two equivalent O(4) atoms to form MnN2O4 octahedra that share corners with two equivalent C(15)H3O tetrahedra and an edgeedge with one Mn(1)N2O4 octahedra. The Mn(1)-N(1) bond length is 1.98 Å. The Mn(1)-N(3) bond length is 2.36 Å. The Mn(1)-O(2) bond length is 1.91 Å. The Mn(1)-O(3) bond length is 1.95 Å. There is one shorter (1.88 Å) and one longer (2.19 Å) Mn(1)-O(4) bond length. There are eleven 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(6) atom. The C(5)-C(6) bond length is 1.41 Å. The C(5)-H(6) bond length is 0.95 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(8) atom. The C(6)-C(7) bond length is 1.40 Å. The C(6)-C(8) bond length is 1.43 Å. In the third C site, C(7) is bonded in a single-bond geometry to one C(6) and one O(2) atom. The C(7)-O(2) bond length is 1.32 Å. In the fourth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(6), one N(1), and one H(7) atom. The C(8)-N(1) bond length is 1.28 Å. The C(8)-H(7) bond length is 0.95 Å. In the fifth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(10), one N(2), and one O(3) atom. The C(9)-C(10) bond length is 1.48 Å. The C(9)-N(2) bond length is 1.29 Å. The C(9)-O(3) bond length is 1.30 Å. In the sixth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(14), and one C(9) atom. The C(10)-C(11) bond length is 1.38 Å. The C(10)-C(14) bond length is 1.39 Å. In the seventh C site, C(11) is bonded in a distorted single-bond geometry to one C(10) and one H(8) atom. The C(11)-H(8) bond length is 0.95 Å. In the eighth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(9) atom. The C(12)-N(3) bond length is 1.34 Å. The C(12)-H(9) bond length is 0.95 Å. In the ninth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(10) atom. The C(13)-N(3) bond length is 1.34 Å. The C(13)-H(10) bond length is 0.95 Å. In the tenth C site, C(14) is bonded in a distorted single-bond geometry to one C(10) and one H(11) atom. The C(14)-H(11) bond length is 0.95 Å. In the eleventh C site, C(15) is bonded to one H(13); two equivalent H(12,14); and one O(4) atom to form CH3O tetrahedra that share corners with two equivalent Mn(1)N2O4 octahedra. The corner-sharing octahedral tilt angles range from 57-58°. The C(15)-H(13) bond length is 0.98 Å. Both C(15)-H(12,14) bond lengths are 0.98 Å. The C(15)-O(4) bond length is 1.41 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one C(8), and one N(2) atom. The N(1)-N(2) bond length is 1.41 Å. In the second N site, N(2) is bonded in a distorted water-like geometry to one C(9) and one N(1) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Mn(1), one C(12), and one C(13) atom. There are eight inequivalent H sites. In the first H site, H(6) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(7) is bonded in a single-bond geometry to one C(8) atom. In the third H site, H(8) is bonded in a single-bond geometry to one C(11) atom. In the fourth H site, H(9) is bonded in a single-bond geometry to one C(12) atom. In the fifth H site, H(10) is bonded in a single-bond geometry to one C(13) atom. In the sixth H site, H(11) is bonded in a single-bond geometry to one C(14) atom. In the seventh H site, H(12,14) is bonded in a single-bond geometry to one C(15) atom. In the eighth H site, H(13) is bonded in a single-bond geometry to one C(15) atom. There are three inequivalent O sites. In the first O site, O(2) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(7) atom. In the second O site, O(3) is bonded in a water-like geometry to one Mn(1) and one C(9) atom. In the third O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Mn(1) and one C(15) atom. Linkers: 8 COc1cccc(/C=N/[N]C(=O)c2ccncc2)c1[O]. Metal clusters: 4 CO[Mn]([O])[O].CO[Mn]([O])[O]. The MOF has largest included sphere 5.77 A, density 1.03 g/cm3, surface area 4634.50 m2/g, accessible volume 0.42 cm3/g

CIZMIJ_clean

ZnH11(C7N3)2CH is Indium-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two 02329_fluka molecules and two ZnH11(C7N3)2 clusters. In one of the ZnH11(C7N3)2 clusters, Zn(1) is bonded in a trigonal non-coplanar geometry to one N(4), one N(8), and one N(9) atom. The Zn(1)-N(4) bond length is 2.03 Å. The Zn(1)-N(8) bond length is 2.01 Å. The Zn(1)-N(9) bond length is 2.01 Å. There are fourteen inequivalent C sites. In the first C site, C(2) is bonded in a trigonal planar geometry to one N(2), one N(8), and one H(22) atom. The C(2)-N(2) bond length is 1.34 Å. The C(2)-N(8) bond length is 1.30 Å. The C(2)-H(22) bond length is 0.93 Å. In the second C site, C(3) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(8) atom. The C(3)-N(7) bond length is 1.34 Å. The C(3)-H(8) bond length is 0.93 Å. In the third C site, C(6) is bonded in a distorted single-bond geometry to one C(13) and one H(14) atom. The C(6)-C(13) bond length is 1.39 Å. The C(6)-H(14) bond length is 0.93 Å. In the fourth C site, C(7) is bonded in a distorted single-bond geometry to one N(7) atom. The C(7)-N(7) bond length is 1.43 Å. In the fifth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(5) atom. The C(8)-N(4) bond length is 1.40 Å. The C(8)-H(5) bond length is 0.93 Å. In the sixth C site, C(11) is bonded in a distorted single-bond geometry to one N(11) atom. The C(11)-N(11) bond length is 1.45 Å. In the seventh C site, C(13) is bonded in a distorted trigonal planar geometry to one C(21), one C(6), and one N(2) atom. The C(13)-C(21) bond length is 1.36 Å. The C(13)-N(2) bond length is 1.41 Å. In the eighth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(15), one N(8), and one H(9) atom. The C(14)-C(15) bond length is 1.37 Å. The C(14)-N(8) bond length is 1.40 Å. The C(14)-H(9) bond length is 0.93 Å. In the ninth C site, C(15) is bonded in a 3-coordinate geometry to one C(14), one N(2), and one H(13) atom. The C(15)-N(2) bond length is 1.40 Å. The C(15)-H(13) bond length is 0.93 Å. In the tenth C site, C(16) is bonded in a trigonal planar geometry to one N(4), one N(7), and one H(17) atom. The C(16)-N(4) bond length is 1.31 Å. The C(16)-N(7) bond length is 1.35 Å. The C(16)-H(17) bond length is 0.93 Å. In the eleventh C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(26), one N(11), and one H(1) atom. The C(17)-C(26) bond length is 1.37 Å. The C(17)-N(11) bond length is 1.34 Å. The C(17)-H(1) bond length is 0.93 Å. In the twelfth C site, C(21) is bonded in a distorted single-bond geometry to one C(13) and one H(3) atom. The C(21)-H(3) bond length is 0.93 Å. In the thirteenth C site, C(22) is bonded in a trigonal planar geometry to one N(11), one N(9), and one H(21) atom. The C(22)-N(11) bond length is 1.32 Å. The C(22)-N(9) bond length is 1.31 Å. The C(22)-H(21) bond length is 0.93 Å. In the fourteenth C site, C(26) is bonded in a distorted bent 120 degrees geometry to one C(17), one N(9), and one H(24) atom. The C(26)-N(9) bond length is 1.34 Å. The C(26)-H(24) bond length is 0.93 Å. There are six inequivalent N sites. In the first N site, N(2) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(2) atom. In the second N site, N(4) is bonded in a trigonal planar geometry to one Zn(1), one C(16), and one C(8) atom. In the third N site, N(7) is bonded in a trigonal planar geometry to one C(16), one C(3), and one C(7) atom. In the fourth N site, N(8) is bonded in a trigonal planar geometry to one Zn(1), one C(14), and one C(2) atom. In the fifth N site, N(9) is bonded in a trigonal planar geometry to one Zn(1), one C(22), and one C(26) atom. In the sixth N site, N(11) is bonded in a trigonal planar geometry to one C(11), one C(17), and one C(22) atom. There are eleven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(17) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(21) atom. In the third H site, H(5) 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(3) atom. In the fifth H site, H(9) is bonded in a single-bond geometry to one C(14) atom. In the sixth H site, H(13) is bonded in a single-bond geometry to one C(15) atom. In the seventh H site, H(14) is bonded in a single-bond geometry to one C(6) atom. In the eighth H site, H(17) is bonded in a single-bond geometry to one C(16) atom. In the ninth H site, H(21) is bonded in a single-bond geometry to one C(22) atom. In the tenth H site, H(22) is bonded in a single-bond geometry to one C(2) atom. In the eleventh H site, H(24) is bonded in a single-bond geometry to one C(26) atom. In one of the ZnH11(C7N3)2 clusters, Zn(2) is bonded in a trigonal non-coplanar geometry to one N(12), one N(3), and one N(5) atom. The Zn(2)-N(12) bond length is 2.04 Å. The Zn(2)-N(3) bond length is 2.03 Å. The Zn(2)-N(5) bond length is 1.97 Å. There are fourteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(10), one C(23), and one N(6) atom. The C(1)-C(10) bond length is 1.40 Å. The C(1)-C(23) bond length is 1.38 Å. The C(1)-N(6) bond length is 1.42 Å. In the second C site, C(4) is bonded in a trigonal planar geometry to one N(10), one N(3), and one H(20) atom. The C(4)-N(10) bond length is 1.35 Å. The C(4)-N(3) bond length is 1.29 Å. The C(4)-H(20) bond length is 0.93 Å. In the third C site, C(5) is bonded in a trigonal planar geometry to one N(5), one N(6), and one H(4) atom. The C(5)-N(5) bond length is 1.33 Å. The C(5)-N(6) bond length is 1.36 Å. The C(5)-H(4) bond length is 0.93 Å. In the fourth C site, C(9) is bonded in a 3-coordinate geometry to one C(12), one N(6), and one H(2) atom. The C(9)-C(12) bond length is 1.32 Å. The C(9)-N(6) bond length is 1.39 Å. The C(9)-H(2) bond length is 0.93 Å. In the fifth C site, C(10) is bonded in a distorted single-bond geometry to one C(1) and one H(7,10) atom. The C(10)-H(7,10) bond length is 0.93 Å. In the sixth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(9), one N(5), and one H(23) atom. The C(12)-N(5) bond length is 1.41 Å. The C(12)-H(23) bond length is 0.93 Å. In the seventh C site, C(18) is bonded in a distorted single-bond geometry to one N(1) atom. The C(18)-N(1) bond length is 1.42 Å. In the eighth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one N(10) and one H(6) atom. The C(20)-N(10) bond length is 1.35 Å. The C(20)-H(6) bond length is 0.93 Å. In the ninth C site, C(23) is bonded in a distorted single-bond geometry to one C(1) and one H(7,10) atom. The C(23)-H(7,10) bond length is 0.93 Å. In the tenth C site, C(24) is bonded in a 3-coordinate geometry to one C(25), one N(12), and one H(16) atom. The C(24)-C(25) bond length is 1.36 Å. The C(24)-N(12) bond length is 1.38 Å. The C(24)-H(16) bond length is 0.93 Å. In the eleventh C site, C(25) is bonded in a 2-coordinate geometry to one C(24), one N(1), and one H(11) atom. The C(25)-N(1) bond length is 1.33 Å. The C(25)-H(11) bond length is 0.93 Å. In the twelfth C site, C(28) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(15) atom. The C(28)-N(3) bond length is 1.35 Å. The C(28)-H(15) bond length is 0.93 Å. In the thirteenth C site, C(29) is bonded in a trigonal planar geometry to one N(1), one N(12), and one H(18) atom. The C(29)-N(1) bond length is 1.35 Å. The C(29)-N(12) bond length is 1.30 Å. The C(29)-H(18) bond length is 0.93 Å. In the fourteenth C site, C(30) is bonded in a distorted single-bond geometry to one N(10) atom. The C(30)-N(10) bond length is 1.43 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one C(18), one C(25), and one C(29) atom. In the second N site, N(3) is bonded in a trigonal planar geometry to one Zn(2), one C(28), and one C(4) atom. In the third N site, N(5) is bonded in a trigonal planar geometry to one Zn(2), one C(12), and one C(5) atom. In the fourth N site, N(6) is bonded in a trigonal planar geometry to one C(1), one C(5), and one C(9) atom. In the fifth N site, N(10) is bonded in a trigonal planar geometry to one C(20), one C(30), and one C(4) atom. In the sixth N site, N(12) is bonded in a trigonal planar geometry to one Zn(2), one C(24), and one C(29) atom. There are ten inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(9) 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(6) is bonded in a single-bond geometry to one C(20) atom. In the fourth H site, H(7,10) is bonded in a single-bond geometry to one C(23) atom. In the fifth H site, H(11) is bonded in a single-bond geometry to one C(25) atom. In the sixth H site, H(15) is bonded in a single-bond geometry to one C(28) atom. In the seventh H site, H(16) is bonded in a single-bond geometry to one C(24) atom. In the eighth H site, H(18) is bonded in a single-bond geometry to one C(29) atom. In the ninth H site, H(20) is bonded in a single-bond geometry to one C(4) atom. In the tenth H site, H(23) is bonded in a single-bond geometry to one C(12) atom. Linkers: 2 c1cn(-c2cc(-n3ccnc3)cc(-n3ccnc3)c2)cn1. Metal clusters: 2 [Zn]. The MOF has largest included sphere 6.80 A, density 0.78 g/cm3, surface area 4820.52 m2/g, accessible volume 0.91 cm3/g

MEJZEI_clean

La3C27P3H29(NO7)3(CH2)6(CH)3CHO2 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of six 02329_fluka molecules, twelve 02329_fluka molecules, two formic acid molecules, and one La3C27P3H29(NO7)3 cluster. In the La3C27P3H29(NO7)3 cluster, there are three inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to one O(1), one O(10), one O(11), one O(18), one O(19), one O(2), one O(22), one O(23), and one O(7) atom. The La(1)-O(1) bond length is 2.59 Å. The La(1)-O(10) bond length is 2.50 Å. The La(1)-O(11) bond length is 2.50 Å. The La(1)-O(18) bond length is 2.66 Å. The La(1)-O(19) bond length is 2.63 Å. The La(1)-O(2) bond length is 2.63 Å. The La(1)-O(22) bond length is 2.62 Å. The La(1)-O(23) bond length is 2.55 Å. The La(1)-O(7) bond length is 2.44 Å. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(13), one O(16), one O(17), one O(2), one O(20), one O(21), one O(5), one O(6), and one O(7) atom. The La(2)-O(13) bond length is 2.50 Å. The La(2)-O(16) bond length is 2.67 Å. The La(2)-O(17) bond length is 2.58 Å. The La(2)-O(2) bond length is 2.43 Å. The La(2)-O(20) bond length is 2.57 Å. The La(2)-O(21) bond length is 2.58 Å. The La(2)-O(5) bond length is 2.51 Å. The La(2)-O(6) bond length is 2.57 Å. The La(2)-O(7) bond length is 2.62 Å. In the third La site, La(3) is bonded in a 7-coordinate geometry to one O(11), one O(12), one O(13), one O(3), one O(4), one O(8), and one O(9) atom. The La(3)-O(11) bond length is 2.64 Å. The La(3)-O(12) bond length is 2.40 Å. The La(3)-O(13) bond length is 2.64 Å. The La(3)-O(3) bond length is 2.52 Å. The La(3)-O(4) bond length is 2.54 Å. The La(3)-O(8) bond length is 2.50 Å. The La(3)-O(9) bond length is 2.55 Å. There are twenty-seven inequivalent C sites. In the first C site, C(1) is bonded in a distorted tetrahedral geometry to one P(1); one N(1); and two equivalent H(5,6) atoms. The C(1)-P(1) bond length is 1.82 Å. The C(1)-N(1) bond length is 1.51 Å. Both C(1)-H(5,6) bond lengths are 0.97 Å. In the second C site, C(2) is bonded in a 3-coordinate geometry to one N(1) and two equivalent H(7,8,15) atoms. The C(2)-N(1) bond length is 1.47 Å. Both C(2)-H(7,8,15) bond lengths are 0.97 Å. In the third C site, C(6) is bonded in a 3-coordinate geometry to one N(1); one H(14); and one H(7,8,15) atom. The C(6)-N(1) bond length is 1.49 Å. The C(6)-H(14) bond length is 0.97 Å. The C(6)-H(7,8,15) bond length is 0.97 Å. In the fourth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one O(4) and one O(5) atom. The C(7)-O(4) bond length is 1.25 Å. The C(7)-O(5) bond length is 1.26 Å. In the fifth C site, C(8) is bonded in a distorted tetrahedral geometry to one P(2); one N(2); and two equivalent H(16,17) atoms. The C(8)-P(2) bond length is 1.83 Å. The C(8)-N(2) bond length is 1.50 Å. Both C(8)-H(16,17) bond lengths are 0.97 Å. In the sixth C site, C(9) is bonded in a 3-coordinate geometry to one N(2) and two equivalent H(18,19,26) atoms. The C(9)-N(2) bond length is 1.51 Å. Both C(9)-H(18,19,26) bond lengths are 0.97 Å. In the seventh C site, C(13) is bonded in a 3-coordinate geometry to one N(2); one H(18,19,26); and one H(25) atom. The C(13)-N(2) bond length is 1.48 Å. The C(13)-H(18,19,26) bond length is 0.97 Å. The C(13)-H(25) bond length is 0.97 Å. In the eighth 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 1.28 Å. The C(14)-O(9) bond length is 1.24 Å. In the ninth C site, C(15) is bonded in a distorted tetrahedral geometry to one P(3), one N(3), one H(27), and one H(28) atom. The C(15)-P(3) bond length is 1.85 Å. The C(15)-N(3) bond length is 1.48 Å. The C(15)-H(27) bond length is 0.97 Å. The C(15)-H(28) bond length is 0.97 Å. In the tenth C site, C(16) is bonded in a 3-coordinate geometry to one N(3) and two equivalent H(29,30) atoms. The C(16)-N(3) bond length is 1.50 Å. Both C(16)-H(29,30) bond lengths are 0.97 Å. In the eleventh C site, C(20) is bonded in a 3-coordinate geometry to one N(3) and two equivalent H(36,37) atoms. The C(20)-N(3) bond length is 1.48 Å. Both C(20)-H(36,37) bond lengths are 0.97 Å. In the twelfth C site, C(22) is bonded in a distorted bent 120 degrees geometry to one C(23), one O(16), and one O(17) atom. The C(22)-C(23) bond length is 1.49 Å. The C(22)-O(16) bond length is 1.25 Å. The C(22)-O(17) bond length is 1.24 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(28) atom. The C(23)-C(24) bond length is 1.37 Å. The C(23)-C(28) bond length is 1.39 Å. In the fourteenth C site, C(24) is bonded in a distorted single-bond geometry to one C(23) and one H(38) atom. The C(24)-H(38) bond length is 0.93 Å. In the fifteenth C site, C(25) is bonded in a distorted single-bond geometry to one C(26) and one H(39) atom. The C(25)-C(26) bond length is 1.37 Å. The C(25)-H(39) bond length is 0.93 Å. In the sixteenth C site, C(26) is bonded in a trigonal planar geometry to one C(25), one C(27), and one C(29) atom. The C(26)-C(27) bond length is 1.38 Å. The C(26)-C(29) bond length is 1.52 Å. In the seventeenth C site, C(27) is bonded in a distorted single-bond geometry to one C(26) and one H(40) atom. The C(27)-H(40) bond length is 0.93 Å. In the eighteenth C site, C(28) is bonded in a distorted single-bond geometry to one C(23) and one H(41) atom. The C(28)-H(41) bond length is 0.93 Å. In the nineteenth C site, C(29) is bonded in a bent 120 degrees geometry to one C(26), one O(18), and one O(19) atom. The C(29)-O(18) bond length is 1.23 Å. The C(29)-O(19) bond length is 1.26 Å. In the twentieth C site, C(30) is bonded in a distorted bent 120 degrees geometry to one C(31), one O(20), and one O(21) atom. The C(30)-C(31) bond length is 1.48 Å. The C(30)-O(20) bond length is 1.27 Å. The C(30)-O(21) bond length is 1.23 Å. In the twenty-first C site, C(31) is bonded in a trigonal planar geometry to one C(30), one C(32), and one C(36) atom. The C(31)-C(32) bond length is 1.42 Å. The C(31)-C(36) bond length is 1.39 Å. In the twenty-second C site, C(32) is bonded in a distorted single-bond geometry to one C(31) and one H(42) atom. The C(32)-H(42) bond length is 0.93 Å. In the twenty-third C site, C(33) is bonded in a distorted single-bond geometry to one C(34) and one H(43) atom. The C(33)-C(34) bond length is 1.37 Å. The C(33)-H(43) bond length is 0.93 Å. In the twenty-fourth C site, C(34) is bonded in a trigonal planar geometry to one C(33), one C(35), and one C(37) atom. The C(34)-C(35) bond length is 1.41 Å. The C(34)-C(37) bond length is 1.47 Å. In the twenty-fifth C site, C(35) is bonded in a distorted single-bond geometry to one C(34) and one H(44) atom. The C(35)-H(44) bond length is 0.93 Å. In the twenty-sixth C site, C(36) is bonded in a distorted single-bond geometry to one C(31) and one H(45) atom. The C(36)-H(45) bond length is 0.93 Å. In the twenty-seventh C site, C(37) is bonded in a bent 120 degrees geometry to one C(34), one O(22), and one O(23) atom. The C(37)-O(22) bond length is 1.27 Å. The C(37)-O(23) bond length is 1.25 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one C(1), one O(1), one O(2), and one O(3) atom to form distorted PCO3 tetrahedra that share a cornercorner with one N(1)HC3 tetrahedra. The P(1)-O(1) bond length is 1.53 Å. The P(1)-O(2) bond length is 1.54 Å. The P(1)-O(3) bond length is 1.51 Å. In the second P site, P(2) is bonded to one C(8), one O(6), one O(7), and one O(8) atom to form distorted PCO3 tetrahedra that share a cornercorner with one N(2)HC3 tetrahedra. The P(2)-O(6) bond length is 1.53 Å. The P(2)-O(7) bond length is 1.53 Å. The P(2)-O(8) bond length is 1.50 Å. In the third P site, P(3) is bonded to one C(15), one O(11), one O(12), and one O(13) atom to form distorted PCO3 tetrahedra that share a cornercorner with one N(3)HC3 tetrahedra. The P(3)-O(11) bond length is 1.54 Å. The P(3)-O(12) bond length is 1.50 Å. The P(3)-O(13) bond length is 1.53 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded to one C(1), one C(2), one C(6), and one H(2) atom to form distorted NHC3 tetrahedra that share a cornercorner with one P(1)CO3 tetrahedra. The N(1)-H(2) bond length is 0.90 Å. In the second N site, N(2) is bonded to one C(13), one C(8), one C(9), and one H(3) atom to form distorted NHC3 tetrahedra that share a cornercorner with one P(2)CO3 tetrahedra. The N(2)-H(3) bond length is 0.90 Å. In the third N site, N(3) is bonded to one C(15), one C(16), one C(20), and one H(4) atom to form distorted NHC3 tetrahedra that share a cornercorner with one P(3)CO3 tetrahedra. The N(3)-H(4) bond length is 0.90 Å. There are twenty-one inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one N(1) atom. In the second H site, H(3) is bonded in a single-bond geometry to one N(2) atom. In the third H site, H(4) is bonded in a single-bond geometry to one N(3) atom. In the fourth H site, H(5,6) is bonded in a single-bond geometry to one C(1) atom. In the fifth H site, H(7,8,15) is bonded in a single-bond geometry to one C(2) atom. In the sixth H site, H(14) is bonded in a single-bond geometry to one C(6) atom. In the seventh H site, H(16,17) is bonded in a single-bond geometry to one C(8) atom. In the eighth H site, H(18,19,26) is bonded in a single-bond geometry to one C(9) atom. In the ninth H site, H(25) is bonded in a single-bond geometry to one C(13) atom. In the tenth H site, H(27) is bonded in a single-bond geometry to one C(15) atom. In the eleventh H site, H(28) is bonded in a single-bond geometry to one C(15) atom. In the twelfth H site, H(29,30) is bonded in a single-bond geometry to one C(16) atom. In the thirteenth H site, H(36,37) is bonded in a single-bond geometry to one C(20) atom. In the fourteenth H site, H(38) is bonded in a single-bond geometry to one C(24) atom. In the fifteenth H site, H(39) is bonded in a single-bond geometry to one C(25) atom. In the sixteenth H site, H(40) is bonded in a single-bond geometry to one C(27) atom. In the seventeenth H site, H(41) is bonded in a single-bond geometry to one C(28) atom. In the eighteenth H site, H(42) is bonded in a single-bond geometry to one C(32) atom. In the nineteenth H site, H(43) is bonded in a single-bond geometry to one C(33) atom. In the twentieth H site, H(44) is bonded in a single-bond geometry to one C(35) atom. In the twenty-first H site, H(45) is bonded in a single-bond geometry to one C(36) atom. There are twenty-one inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one La(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one La(1), one La(2), and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one La(3) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one La(3) and one C(7) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one La(2) and one C(7) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one La(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one La(1), one La(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one La(3) and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one La(3) and one C(14) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one La(1) and one C(14) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one La(1), one La(3), and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted linear geometry to one La(3) and one P(3) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one La(2), one La(3), and one P(3) atom. In the fourteenth O site, O(16) is bonded in a distorted single-bond geometry to one La(2) and one C(22) atom. In the fifteenth O site, O(17) is bonded in a distorted single-bond geometry to one La(2) and one C(22) atom. In the sixteenth O site, O(18) is bonded in a distorted single-bond geometry to one La(1) and one C(29) atom. In the seventeenth O site, O(19) is bonded in a distorted single-bond geometry to one La(1) and one C(29) atom. In the eighteenth O site, O(20) is bonded in a distorted single-bond geometry to one La(2) and one C(30) atom. In the nineteenth O site, O(21) is bonded in a distorted single-bond geometry to one La(2) and one C(30) atom. In the twentieth O site, O(22) is bonded in a distorted single-bond geometry to one La(1) and one C(37) atom. In the twenty-first O site, O(23) is bonded in a distorted single-bond geometry to one La(1) and one C(37) atom. Linkers: 4 [O]C(=O)C1CC[NH](CC1)CP(=O)([O])[O] ,4 [O]C(=O)c1ccc(C([O])=O)cc1. Metal clusters: 6 [La]. The MOF has largest included sphere 5.32 A, density 1.68 g/cm3, surface area 3321.23 m2/g, accessible volume 0.25 cm3/g

NUVBIQ_clean

YbNdH3(C5O4)3 crystallizes in the triclinic P1 space group. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 7-coordinate geometry to one O(1), one O(13), one O(14), one O(17), one O(21), one O(3), and one O(6) atom. The Yb(1)-O(1) bond length is 2.44 Å. The Yb(1)-O(13) bond length is 2.48 Å. The Yb(1)-O(14) bond length is 2.66 Å. The Yb(1)-O(17) bond length is 2.41 Å. The Yb(1)-O(21) bond length is 2.42 Å. The Yb(1)-O(3) bond length is 2.44 Å. The Yb(1)-O(6) bond length is 2.34 Å. In the second Yb site, Yb(2) is bonded in a 6-coordinate geometry to one O(10), one O(15), one O(16), one O(24), one O(7), and one O(8) atom. The Yb(2)-O(10) bond length is 2.24 Å. The Yb(2)-O(15) bond length is 2.49 Å. The Yb(2)-O(16) bond length is 2.39 Å. The Yb(2)-O(24) bond length is 2.20 Å. The Yb(2)-O(7) bond length is 2.35 Å. The Yb(2)-O(8) bond length is 2.47 Å. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 7-coordinate geometry to one O(1), one O(13), one O(15), one O(18), one O(2), one O(5), and one O(9) atom. The Nd(1)-O(1) bond length is 2.48 Å. The Nd(1)-O(13) bond length is 2.44 Å. The Nd(1)-O(15) bond length is 2.44 Å. The Nd(1)-O(18) bond length is 2.34 Å. The Nd(1)-O(2) bond length is 2.66 Å. The Nd(1)-O(5) bond length is 2.41 Å. The Nd(1)-O(9) bond length is 2.42 Å. In the second Nd site, Nd(2) is bonded in a 6-coordinate geometry to one O(12), one O(19), one O(20), one O(22), one O(3), and one O(4) atom. The Nd(2)-O(12) bond length is 2.20 Å. The Nd(2)-O(19) bond length is 2.35 Å. The Nd(2)-O(20) bond length is 2.47 Å. The Nd(2)-O(22) bond length is 2.24 Å. The Nd(2)-O(3) bond length is 2.49 Å. The Nd(2)-O(4) bond length is 2.39 Å. There are twenty-seven inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.29 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1); one C(3); and one C(5,20) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-C(5,20) bond length is 1.40 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2); one C(4); and one C(5,20) atom. The C(3)-C(4) bond length is 1.51 Å. The C(3)-C(5,20) 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 1.28 Å. The C(4)-O(4) bond length is 1.25 Å. In the fifth C site, C(5,20) is bonded in a distorted single-bond geometry to one C(18); one C(2); and one H(1,4) atom. The C(5,20)-C(18) bond length is 1.38 Å. The C(5,20)-H(1,4) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(5), and one O(6) atom. The C(6)-C(7) bond length is 1.52 Å. The C(6)-O(5) bond length is 1.24 Å. The C(6)-O(6) bond length is 1.27 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(10,25); one C(6); and one C(8) atom. The C(7)-C(10,25) bond length is 1.40 Å. The C(7)-C(8) bond length is 1.39 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(10,25); one C(7); and one C(9) atom. The C(8)-C(10,25) bond length is 1.38 Å. The C(8)-C(9) bond length is 1.50 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(7), and one O(8) atom. The C(9)-O(7) bond length is 1.28 Å. The C(9)-O(8) bond length is 1.26 Å. In the tenth C site, C(10,25) is bonded in a distorted single-bond geometry to one C(23); one C(7); and one H(2,5) atom. The C(10,25)-C(23) bond length is 1.38 Å. The C(10,25)-H(2,5) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(12), one O(10), and one O(9) atom. The C(11)-C(12) bond length is 1.50 Å. The C(11)-O(10) bond length is 1.25 Å. The C(11)-O(9) bond length is 1.26 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(15,30) atom. The C(12)-C(13) bond length is 1.40 Å. The C(12)-C(15,30) bond length is 1.39 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(15,30) atom. The C(13)-C(14) bond length is 1.51 Å. The C(13)-C(15,30) bond length is 1.39 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(11), and one O(12) atom. The C(14)-O(11) bond length is 1.24 Å. The C(14)-O(12) bond length is 1.28 Å. In the fifteenth C site, C(15,30) is bonded in a distorted single-bond geometry to one C(12); one C(28); and one H(3,6) atom. The C(15,30)-C(28) bond length is 1.39 Å. The C(15,30)-H(3,6) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(17), one O(13), and one O(14) atom. The C(16)-C(17) bond length is 1.50 Å. The C(16)-O(13) bond length is 1.29 Å. The C(16)-O(14) bond length is 1.24 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(5,20) atom. The C(17)-C(18) bond length is 1.40 Å. The C(17)-C(5,20) bond length is 1.40 Å. In the eighteenth C site, C(18) is bonded in a trigonal planar geometry to one C(17); one C(19); and one C(5,20) atom. The C(18)-C(19) bond length is 1.51 Å. In the nineteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one C(18), one O(15), and one O(16) atom. The C(19)-O(15) bond length is 1.28 Å. The C(19)-O(16) bond length is 1.25 Å. In the twentieth C site, C(21) is bonded in a distorted bent 120 degrees geometry to one C(22), one O(17), and one O(18) atom. The C(21)-C(22) bond length is 1.52 Å. The C(21)-O(17) bond length is 1.24 Å. The C(21)-O(18) bond length is 1.27 Å. In the twenty-first C site, C(22) is bonded in a trigonal planar geometry to one C(10,25); one C(21); and one C(23) atom. The C(22)-C(10,25) bond length is 1.40 Å. The C(22)-C(23) bond length is 1.39 Å. In the twenty-second C site, C(23) is bonded in a trigonal planar geometry to one C(10,25); one C(22); and one C(24) atom. The C(23)-C(24) bond length is 1.50 Å. In the twenty-third C site, C(24) is bonded in a distorted bent 120 degrees geometry to one C(23), one O(19), and one O(20) atom. The C(24)-O(19) bond length is 1.28 Å. The C(24)-O(20) bond length is 1.26 Å. In the twenty-fourth C site, C(26) is bonded in a distorted bent 120 degrees geometry to one C(27), one O(21), and one O(22) atom. The C(26)-C(27) bond length is 1.50 Å. The C(26)-O(21) bond length is 1.26 Å. The C(26)-O(22) bond length is 1.25 Å. In the twenty-fifth C site, C(27) is bonded in a trigonal planar geometry to one C(15,30); one C(26); and one C(28) atom. The C(27)-C(15,30) bond length is 1.39 Å. The C(27)-C(28) bond length is 1.40 Å. In the twenty-sixth C site, C(28) is bonded in a trigonal planar geometry to one C(15,30); one C(27); and one C(29) atom. The C(28)-C(29) bond length is 1.51 Å. In the twenty-seventh C site, C(29) is bonded in a distorted bent 120 degrees geometry to one C(28), one O(23), and one O(24) atom. The C(29)-O(23) bond length is 1.24 Å. The C(29)-O(24) bond length is 1.28 Å. There are three inequivalent H sites. In the first H site, H(1,4) is bonded in a single-bond geometry to one C(5,20) atom. In the second H site, H(2,5) is bonded in a single-bond geometry to one C(10,25) atom. In the third H site, H(3,6) is bonded in a single-bond geometry to one C(15,30) atom. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Yb(1), one Nd(1), and one C(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Nd(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Yb(1), one Nd(2), and one C(4) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Nd(2) and one C(4) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Nd(1) and one C(6) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Yb(1) and one C(6) atom. In the seventh O site, O(7) is bonded in a distorted L-shaped geometry to one Yb(2) and one C(9) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one Yb(2) and one C(9) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Nd(1) and one C(11) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Yb(2) and one C(11) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one C(14) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Nd(2) and one C(14) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Yb(1), one Nd(1), and one C(16) atom. In the fourteenth O site, O(14) is bonded in a single-bond geometry to one Yb(1) and one C(16) atom. In the fifteenth O site, O(15) is bonded in a distorted single-bond geometry to one Yb(2), one Nd(1), and one C(19) atom. In the sixteenth O site, O(16) is bonded in a distorted single-bond geometry to one Yb(2) and one C(19) atom. In the seventeenth O site, O(17) is bonded in a distorted single-bond geometry to one Yb(1) and one C(21) atom. In the eighteenth O site, O(18) is bonded in a distorted single-bond geometry to one Nd(1) and one C(21) atom. In the nineteenth O site, O(19) is bonded in a distorted L-shaped geometry to one Nd(2) and one C(24) atom. In the twentieth O site, O(20) is bonded in a single-bond geometry to one Nd(2) and one C(24) atom. In the twenty-first O site, O(21) is bonded in a distorted single-bond geometry to one Yb(1) and one C(26) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Nd(2) and one C(26) atom. In the twenty-third O site, O(23) is bonded in a single-bond geometry to one C(29) atom. In the twenty-fourth O site, O(24) is bonded in a distorted bent 150 degrees geometry to one Yb(2) and one C(29) atom. Linkers: 3 [O]C(=O)c1cc(C([O])=O)c(C([O])=O)cc1C([O])=O. Metal clusters: 1 O=[C]O[Nd]12(O[C]O1)O[C]O[Yb]1(O[C]=O)(O[C]O2)O[C]O[Nd]2(O[C]=O)(O[C]O1)O[C]O[Yb]1(O[C]=O)(O[C]O2)O[C]O1. The MOF has largest included sphere 4.61 A, density 2.16 g/cm3, surface area 2298.92 m2/g, accessible volume 0.14 cm3/g

FAHPOV_clean

Zn4C48H24O13 is beta Np structured and crystallizes in the orthorhombic Pnnm space group. The structure is zero-dimensional and consists of four Zn4C48H24O13 clusters. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form corner-sharing ZnO4 tetrahedra. The Zn(1)-O(1) bond length is 1.99 Å. The Zn(1)-O(3) bond length is 1.90 Å. The Zn(1)-O(5) bond length is 1.97 Å. The Zn(1)-O(6) bond length is 1.94 Å. In the second Zn site, Zn(2) is bonded to one O(6), one O(8), and two equivalent O(2) atoms to form corner-sharing ZnO4 tetrahedra. The Zn(2)-O(6) bond length is 1.92 Å. The Zn(2)-O(8) bond length is 1.94 Å. Both Zn(2)-O(2) bond lengths are 1.96 Å. In the third Zn site, Zn(3) is bonded to one O(6), one O(7), and two equivalent O(4) atoms to form corner-sharing ZnO4 tetrahedra. The Zn(3)-O(6) bond length is 1.96 Å. The Zn(3)-O(7) bond length is 1.99 Å. Both Zn(3)-O(4) bond lengths are 1.89 Å. There are thirty inequivalent C sites. In the first C site, C(17) is bonded in a distorted single-bond geometry to one C(28) and one H(9) atom. The C(17)-C(28) bond length is 1.39 Å. The C(17)-H(9) bond length is 0.95 Å. In the second C site, C(18) is bonded in a single-bond geometry to one C(29) and one H(10) atom. The C(18)-C(29) bond length is 1.38 Å. The C(18)-H(10) bond length is 0.95 Å. In the third C site, C(19) is bonded in a distorted bent 120 degrees geometry to one C(20), one O(7), and one O(8) atom. The C(19)-C(20) bond length is 1.54 Å. The C(19)-O(7) bond length is 1.27 Å. The C(19)-O(8) bond length is 1.25 Å. In the fourth C site, C(20) is bonded in a trigonal planar geometry to one C(19), one C(21), and one C(25) atom. The C(20)-C(21) bond length is 1.37 Å. The C(20)-C(25) bond length is 1.31 Å. In the fifth C site, C(21) is bonded in a distorted trigonal planar geometry to one C(20), 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 0.95 Å. In the sixth C site, C(22) is bonded in a distorted single-bond geometry to one C(21), one C(23), and one H(12) atom. The C(22)-C(23) bond length is 1.40 Å. The C(22)-H(12) bond length is 0.95 Å. In the seventh 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 1.37 Å. The C(23)-C(26) bond length is 1.43 Å. In the eighth C site, C(24) is bonded in a distorted single-bond geometry to one C(23), one C(25), and one H(13) atom. The C(24)-C(25) bond length is 1.38 Å. The C(24)-H(13) bond length is 0.95 Å. In the ninth C site, C(25) is bonded in a distorted trigonal planar geometry to one C(20), one C(24), and one H(14) atom. The C(25)-H(14) bond length is 0.95 Å. In the tenth C site, C(26) is bonded in a linear geometry to one C(23) and one C(27) atom. The C(26)-C(27) bond length is 1.18 Å. In the eleventh C site, C(27) is bonded in a linear geometry to one C(26) and one C(28) atom. The C(27)-C(28) bond length is 1.43 Å. In the twelfth C site, C(28) is bonded in a trigonal planar geometry to one C(27) and two equivalent C(17) atoms. In the thirteenth C site, C(29) is bonded in a trigonal planar geometry to one C(30) and two equivalent C(18) atoms. The C(29)-C(30) bond length is 1.54 Å. In the fourteenth C site, C(30) is bonded in a distorted bent 120 degrees geometry to one C(29) and two equivalent O(5) atoms. Both C(30)-O(5) bond lengths are 1.25 Å. In the fifteenth 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 1.23 Å. The C(1)-O(2) bond length is 1.24 Å. In the sixteenth C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.36 Å. The C(2)-C(7) bond length is 1.37 Å. In the seventeenth 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 eighteenth C site, C(4) is bonded in a distorted single-bond geometry to one C(5) and one H(2) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-H(2) bond length is 0.95 Å. In the nineteenth 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 1.32 Å. The C(5)-C(8) bond length is 1.37 Å. In the twentieth C site, C(6) is bonded in a distorted single-bond geometry to one C(5) and one H(3) atom. The C(6)-H(3) bond length is 0.95 Å. In the twenty-first C site, C(7) is bonded in a distorted single-bond geometry to one C(2) and one H(4) atom. The C(7)-H(4) bond length is 0.95 Å. In the twenty-second C site, C(8) is bonded in a linear geometry to one C(5) and one C(9) atom. The C(8)-C(9) bond length is 1.19 Å. In the twenty-third C site, C(9) is bonded in a linear geometry to one C(10) and one C(8) atom. The C(9)-C(10) bond length is 1.46 Å. In the twenty-fourth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(15), and one C(9) atom. The C(10)-C(11) bond length is 1.32 Å. The C(10)-C(15) bond length is 1.36 Å. In the twenty-fifth C site, C(11) is bonded in a 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 0.95 Å. In the twenty-sixth C site, C(12) is bonded in a distorted single-bond geometry to one C(11), one C(13), and one H(6) atom. The C(12)-C(13) bond length is 1.31 Å. The C(12)-H(6) bond length is 0.95 Å. In the twenty-seventh C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(16) atom. The C(13)-C(14) bond length is 1.34 Å. The C(13)-C(16) bond length is 1.52 Å. In the twenty-eighth C site, C(14) is bonded in a distorted single-bond geometry to one C(13), one C(15), and one H(7) atom. The C(14)-C(15) bond length is 1.39 Å. The C(14)-H(7) bond length is 0.95 Å. In the twenty-ninth C site, C(15) is bonded in a distorted trigonal planar geometry to one C(10), one C(14), and one H(8) atom. The C(15)-H(8) bond length is 0.95 Å. In the thirtieth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(3), and one O(4) atom. The C(16)-O(3) bond length is 1.36 Å. The C(16)-O(4) bond length is 1.22 Å. There are fourteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(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(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(14) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(15) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(17) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(18) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(21) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(22) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(24) atom. In the fourteenth H site, H(14) 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 bent 120 degrees geometry to one Zn(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(16) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Zn(3) and one C(16) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(30) atom. In the sixth O site, O(6) is bonded in a tetrahedral geometry to one Zn(2), one Zn(3), and two equivalent Zn(1) atoms. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Zn(3) and one C(19) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(19) atom. Linkers: 12 [O]C(=O)c1ccc(C#Cc2ccc(C([O])=O)cc2)cc1. Metal clusters: 4 [C]1O[Zn]2O[C]O[Zn@]34O[C]O[Zn](O1)O[C]O[Zn@](O[C]O2)(O[C]O3)O4. RCSR code: pcu. The MOF has largest included sphere 15.83 A, density 0.47 g/cm3, surface area 4388.56 m2/g, accessible volume 1.74 cm3/g

KIYMIQ_clean

NaH3(C3O)2 crystallizes in the hexagonal P6_5 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms. The Na(1)-O(2) bond length is 2.55 Å. The Na(1)-O(4) bond length is 2.64 Å. There is one shorter (2.28 Å) and one longer (2.51 Å) Na(1)-O(1) bond length. There is one shorter (2.26 Å) and one longer (2.44 Å) Na(1)-O(3) bond length. In the second Na site, Na(2) 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 Na(2)-O(1) bond length is 2.38 Å. The Na(2)-O(2) bond length is 2.34 Å. The Na(2)-O(3) bond length is 2.39 Å. The Na(2)-O(4) bond length is 2.30 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 1.52 Å. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(4), and one C(5) atom. The C(2)-C(4) bond length is 1.42 Å. The C(2)-C(5) bond length is 1.37 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(11), one C(4), and one C(6) atom. The C(3)-C(11) bond length is 1.43 Å. The C(3)-C(4) bond length is 1.43 Å. The C(3)-C(6) bond length is 1.42 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(7) atom. The C(4)-C(7) bond length is 1.42 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(5)-H(1) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a single-bond geometry to one C(3) and one H(2) atom. The C(6)-H(2) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(4), one C(9), and one H(3) atom. The C(7)-C(9) 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 distorted single-bond geometry to one C(9) and one H(4) atom. The C(8)-C(9) bond length is 1.39 Å. The C(8)-H(4) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(7), one C(8), and one H(5) atom. The C(9)-H(5) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(11) and one H(6) atom. The C(10)-C(11) bond length is 1.37 Å. The C(10)-H(6) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(3) atom. The C(11)-C(12) bond length is 1.51 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(3), and one O(4) atom. The C(12)-O(3) bond length is 1.26 Å. The C(12)-O(4) bond length is 1.24 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(10) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Na(2), two equivalent Na(1), and one C(1) atom to form a mixture of distorted edge and corner-sharing ONa3C trigonal pyramids. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Na(1), one Na(2), and one C(1) atom. In the third O site, O(3) is bonded to one Na(2), two equivalent Na(1), and one C(12) atom to form a mixture of distorted edge and corner-sharing ONa3C trigonal pyramids. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one C(12) atom. Linkers: 6 [O]C(=O)c1ccc(C([O])=O)c2ccccc12. Metal clusters: 12 [Na]. The MOF has largest included sphere 7.09 A, density 1.04 g/cm3, surface area 4118.73 m2/g, accessible volume 0.47 cm3/g

TOLYOJ_clean

NaC12H8(NO3)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms. Both Na(1)-O(1) bond lengths are 2.33 Å. Both Na(1)-O(4) bond lengths are 2.38 Å. Both Na(1)-O(5) bond lengths are 2.48 Å. In the second Na site, Na(2) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(7) atoms. Both Na(2)-O(3) bond lengths are 2.38 Å. Both Na(2)-O(7) bond lengths are 2.34 Å. In the third Na site, Na(3) is bonded in a square co-planar geometry to two equivalent O(6) and two equivalent O(9) atoms. Both Na(3)-O(6) bond lengths are 2.34 Å. Both Na(3)-O(9) bond lengths are 2.54 Å. There are eighteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.34 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(3) and one H(2) atom. The C(2)-C(3) bond length is 1.38 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 1.35 Å. The C(3)-C(6) bond length is 1.53 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one H(3) atom. The C(4)-H(3) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(5)-N(1) bond length is 1.36 Å. The C(5)-H(4) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(2), and one O(3) atom. The C(6)-O(2) bond length is 1.24 Å. The C(6)-O(3) bond length is 1.26 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(5) atom. The C(7)-N(2) bond length is 1.35 Å. The C(7)-H(5) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(9) and one H(6) atom. The C(8)-C(9) bond length is 1.39 Å. The C(8)-H(6) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(8) atom. The C(9)-C(10) bond length is 1.38 Å. The C(9)-C(12) bond length is 1.51 Å. In the tenth C site, C(10) is bonded in a single-bond geometry to one C(11), one C(9), and one H(7) atom. The C(10)-C(11) bond length is 1.37 Å. The C(10)-H(7) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal planar geometry to one C(10), one N(2), and one H(8) atom. The C(11)-N(2) bond length is 1.35 Å. The C(11)-H(8) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(5), and one O(6) atom. The C(12)-O(5) bond length is 1.30 Å. The C(12)-O(6) bond length is 1.22 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(14), one N(3), and one H(9) atom. The C(13)-C(14) bond length is 1.36 Å. The C(13)-N(3) bond length is 1.34 Å. The C(13)-H(9) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a distorted trigonal planar geometry to one C(13), 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 0.93 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(14), one C(17), and one C(18) atom. The C(15)-C(17) bond length is 1.39 Å. The C(15)-C(18) bond length is 1.50 Å. In the sixteenth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(17), one N(3), and one H(11) atom. The C(16)-C(17) bond length is 1.37 Å. The C(16)-N(3) bond length is 1.40 Å. The C(16)-H(11) 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(16), and one H(12) atom. The C(17)-H(12) 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(15), one O(8), and one O(9) atom. The C(18)-O(8) bond length is 1.27 Å. The C(18)-O(9) bond length is 1.28 Å. There are three 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 1.32 Å. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(11), one C(7), and one O(4) atom. The N(2)-O(4) bond length is 1.32 Å. In the third N site, N(3) is bonded in a trigonal planar geometry to one C(13), one C(16), and one O(7) atom. The N(3)-O(7) bond length is 1.34 Å. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(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 nine inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Na(1) and one N(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(6) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Na(2) and one C(6) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Na(1) and one N(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Na(1) and one C(12) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Na(3) and one C(12) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Na(2) and one N(3) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one C(18) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Na(3) and one C(18) atom. Linkers: 2 [O]C(=O)C1=C[CH]N(O[Na])C=C1.[O]C(=O)c1[c][c][n+]([O-])cc1.[O]C(=O)c1cc[n+]([O-])cc1.[O]C(=O)c1cc[n+]([O-])cc1 ,1 [O]C(=O)C1=C[CH]N(O[Na])C=C1.[O]C(=O)c1cc[n+]([O-])cc1.[O]C(=O)c1cc[n+]([O-])cc1.[O]C(=O)c1cc[n+]([O-])cc1 ,2 [O]C(=O)c1cc[n+]([O-])cc1. Metal clusters: 2 [Na]. The MOF has largest included sphere 5.56 A, density 0.91 g/cm3, surface area 5295.80 m2/g, accessible volume 0.57 cm3/g

NENFAN_clean

Ga4P4O16F crystallizes in the monoclinic C2/c space group. There are four inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one O(15), 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 P(3)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and a cornercorner with one Ga(3)O4F trigonal bipyramid. The Ga(1)-O(15) bond length is 1.89 Å. The Ga(1)-O(3) bond length is 1.84 Å. The Ga(1)-O(5) bond length is 1.85 Å. The Ga(1)-O(6) bond length is 1.84 Å. The Ga(1)-F(1) bond length is 2.03 Å. In the second Ga site, Ga(2) is bonded to one O(10), one O(11), one O(8), and one O(9) atom to form GaO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Ga(2)-O(10) bond length is 1.82 Å. The Ga(2)-O(11) bond length is 1.80 Å. The Ga(2)-O(8) bond length is 1.78 Å. The Ga(2)-O(9) bond length is 1.82 Å. In the third Ga site, Ga(3) is bonded to one O(1), one O(12), one O(14), one O(2), and one F(1) atom to form GaO4F trigonal bipyramids that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and a cornercorner with one Ga(1)O4F trigonal bipyramid. The Ga(3)-O(1) bond length is 1.85 Å. The Ga(3)-O(12) bond length is 1.85 Å. The Ga(3)-O(14) bond length is 1.91 Å. The Ga(3)-O(2) bond length is 1.85 Å. The Ga(3)-F(1) bond length is 1.99 Å. In the fourth Ga site, Ga(4) is bonded to one O(13), one O(16), one O(4), and one O(7) atom to form GaO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and a cornercorner with one P(4)O4 tetrahedra. The Ga(4)-O(13) bond length is 1.81 Å. The Ga(4)-O(16) bond length is 1.81 Å. The Ga(4)-O(4) bond length is 1.82 Å. The Ga(4)-O(7) bond length is 1.81 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(13), one O(15), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Ga(2)O4 tetrahedra, a cornercorner with one Ga(4)O4 tetrahedra, and corners with two equivalent Ga(1)O4F trigonal bipyramids. The P(1)-O(11) bond length is 1.53 Å. The P(1)-O(13) bond length is 1.53 Å. The P(1)-O(15) bond length is 1.51 Å. The P(1)-O(6) bond length is 1.53 Å. In the second P site, P(2) is bonded to one O(10), one O(2), one O(4), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Ga(4)O4 tetrahedra, corners with two equivalent Ga(2)O4 tetrahedra, and a cornercorner with one Ga(3)O4F trigonal bipyramid. The P(2)-O(10) bond length is 1.53 Å. The P(2)-O(2) bond length is 1.52 Å. The P(2)-O(4) bond length is 1.53 Å. The P(2)-O(9) bond length is 1.54 Å. In the third P site, P(3) is bonded to one O(12), one O(5), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one Ga(2)O4 tetrahedra, a cornercorner with one Ga(4)O4 tetrahedra, a cornercorner with one Ga(1)O4F trigonal bipyramid, and a cornercorner with one Ga(3)O4F trigonal bipyramid. The P(3)-O(12) bond length is 1.53 Å. The P(3)-O(5) bond length is 1.53 Å. The P(3)-O(7) bond length is 1.54 Å. The P(3)-O(8) bond length is 1.53 Å. In the fourth P site, P(4) is bonded to one O(1), one O(14), one O(16), and one O(3) atom to form PO4 tetrahedra that share a cornercorner with one Ga(4)O4 tetrahedra, a cornercorner with one Ga(1)O4F trigonal bipyramid, and corners with two equivalent Ga(3)O4F trigonal bipyramids. The P(4)-O(1) bond length is 1.53 Å. The P(4)-O(14) bond length is 1.54 Å. The P(4)-O(16) bond length is 1.52 Å. The P(4)-O(3) bond length is 1.53 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Ga(3) and one P(4) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ga(3) and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ga(1) and one P(4) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ga(4) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Ga(1) and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Ga(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Ga(4) and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ga(2) and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Ga(2) and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Ga(2) and one P(2) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Ga(2) and one P(1) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Ga(3) and one P(3) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Ga(4) and one P(1) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one Ga(3) and one P(4) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one Ga(1) and one P(1) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Ga(4) and one P(4) atom. F(1) is bonded in a bent 120 degrees geometry to one Ga(1) and one Ga(3) atom. Linkers: 32 [O]P([O])([O])=O. Metal clusters: 32 [Ga]. The MOF has largest included sphere 7.35 A, density 2.08 g/cm3, surface area 1900.48 m2/g, accessible volume 0.23 cm3/g

KUFVIS_clean

MnC13NH6O4CH crystallizes in the monoclinic P2_1/c space group. The structure consists of eight 02329_fluka molecules inside a MnC13NH6O4 framework. In the MnC13NH6O4 framework, there are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(5), one O(6), one O(7), and one O(8) atom. The Mn(1)-O(1) bond length is 2.09 Å. The Mn(1)-O(3) bond length is 2.10 Å. The Mn(1)-O(5) bond length is 2.16 Å. The Mn(1)-O(6) bond length is 2.30 Å. The Mn(1)-O(7) bond length is 2.39 Å. The Mn(1)-O(8) bond length is 2.21 Å. In the second Mn site, Mn(2) is bonded in a square pyramidal geometry to one N(1), one N(2), one O(2), one O(4), and one O(8) atom. The Mn(2)-N(1) bond length is 2.26 Å. The Mn(2)-N(2) bond length is 2.28 Å. The Mn(2)-O(2) bond length is 2.12 Å. The Mn(2)-O(4) bond length is 2.12 Å. The Mn(2)-O(8) bond length is 2.21 Å. There are twenty-six inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.50 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 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 1.38 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(6) atom. The C(4)-C(5) bond length is 1.50 Å. The C(4)-C(6) bond length is 1.40 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(3), and one O(4) atom. The C(5)-O(3) bond length is 1.25 Å. The C(5)-O(4) bond length is 1.26 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(4), one C(7), and one H(2) atom. The C(6)-C(7) bond length is 1.37 Å. The C(6)-H(2) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(6), one C(8), and one C(9) atom. The C(7)-C(8) bond length is 1.41 Å. The C(7)-C(9) bond length is 1.50 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(2), one C(7), and one H(3) atom. The C(8)-H(3) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(16), and one C(7) atom. The C(9)-C(10) bond length is 1.38 Å. The C(9)-C(16) bond length is 1.41 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 1.39 Å. The C(10)-H(4) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(13) atom. The C(11)-C(12) bond length is 1.47 Å. The C(11)-C(13) bond length is 1.40 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(5), and one O(6) atom. The C(12)-O(5) bond length is 1.28 Å. The C(12)-O(6) bond length is 1.24 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(11), one C(14), and one H(5) atom. The C(13)-C(14) bond length is 1.36 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(16) atom. The C(14)-C(15) bond length is 1.50 Å. The C(14)-C(16) bond length is 1.40 Å. In the fifteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(7), and one O(8) atom. The C(15)-O(7) bond length is 1.23 Å. The C(15)-O(8) bond length is 1.28 Å. In the sixteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(14), one C(9), and one H(6) atom. The C(16)-H(6) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(7) atom. The C(17)-N(2) bond length is 1.33 Å. The C(17)-H(7) bond length is 0.93 Å. In the eighteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(20) and one H(9) atom. The C(19)-C(20) bond length is 1.37 Å. The C(19)-H(9) bond length is 0.93 Å. In the nineteenth C site, C(20) is bonded in a trigonal planar geometry to one C(19), one C(21), and one C(28) atom. The C(20)-C(21) bond length is 1.40 Å. The C(20)-C(28) bond length is 1.40 Å. In the twentieth C site, C(21) is bonded in a distorted single-bond geometry to one C(20) and one H(10) atom. The C(21)-H(10) bond length is 0.93 Å. In the twenty-first C site, C(22) is bonded in a distorted single-bond geometry to one C(23) and one H(11) atom. The C(22)-C(23) bond length is 1.45 Å. The C(22)-H(11) bond length is 0.93 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(27) atom. The C(23)-C(24) bond length is 1.26 Å. The C(23)-C(27) bond length is 1.43 Å. In the twenty-third C site, C(24) is bonded in a distorted single-bond geometry to one C(23) and one H(12) atom. The C(24)-H(12) bond length is 0.93 Å. In the twenty-fourth C site, C(26) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(14) atom. The C(26)-N(1) bond length is 1.33 Å. The C(26)-H(14) bond length is 0.93 Å. In the twenty-fifth C site, C(27) is bonded in a distorted trigonal planar geometry to one C(23), one C(28), and one N(1) atom. The C(27)-C(28) bond length is 1.48 Å. The C(27)-N(1) bond length is 1.36 Å. In the twenty-sixth C site, C(28) is bonded in a distorted trigonal planar geometry to one C(20), one C(27), and one N(2) atom. The C(28)-N(2) bond length is 1.32 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Mn(2), one C(26), and one C(27) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Mn(2), one C(17), and one C(28) atom. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(8) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(13) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(16) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(17) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(19) 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(24) atom. In the twelfth H site, H(14) is bonded in a single-bond geometry to one C(26) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mn(2) and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(5) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Mn(2) and one C(5) atom. In the fifth O site, O(5) is bonded in an L-shaped geometry to one Mn(1) and one C(12) atom. In the sixth O site, O(6) is bonded in an L-shaped geometry to one Mn(1) and one C(12) atom. In the seventh O site, O(7) is bonded in a distorted L-shaped geometry to one Mn(1) and one C(15) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one C(15) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)cc(-c2cc(C([O])=O)cc(C([O])=O)c2)c1. Metal clusters: 3 [C]1O[Mn]O[C]O[Mn]23(O1)(O[C]O2)O[C]O3 ,2 [Mn]. The MOF has largest included sphere 5.06 A, density 1.20 g/cm3, surface area 4080.73 m2/g, accessible volume 0.31 cm3/g

EKETOF_clean

EuC18N5H12O7(CH)2 crystallizes in the monoclinic C2/c space group. The structure consists of eight 02329_fluka molecules inside a EuC18N5H12O7 framework. In the EuC18N5H12O7 framework, Eu(1) is bonded in a 8-coordinate geometry to two equivalent N(1), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Both Eu(1)-N(1) bond lengths are 2.58 Å. Both Eu(1)-O(1) bond lengths are 2.29 Å. Both Eu(1)-O(2) bond lengths are 2.29 Å. Both Eu(1)-O(3) bond lengths are 2.55 Å. There are nine inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.24 Å. The C(1)-O(2) bond length is 1.24 Å. In the 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 1.38 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(2) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-H(2) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(8) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-C(8) bond length is 1.46 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one H(3) atom. The C(5)-H(3) bond length is 0.93 Å. In the sixth C site, C(7) is bonded in a distorted single-bond geometry to one C(2) and one H(5) atom. The C(7)-H(5) bond length is 0.93 Å. In the seventh C site, C(8) is bonded in a distorted single-bond geometry to one C(4), one C(9), and one N(2) atom. The C(8)-C(9) bond length is 1.37 Å. The C(8)-N(2) bond length is 1.34 Å. In the eighth 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 0.93 Å. In the ninth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(7) atom. The C(10)-N(1) bond length is 1.33 Å. The C(10)-H(7) bond length is 0.93 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted single-bond geometry to one Eu(1), one C(10), 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 1-coordinate geometry to one C(8), one N(1), and one H(1) atom. The N(2)-H(1) bond length is 0.86 Å. In the third N site, N(3) is bonded in a trigonal planar geometry to one O(4) and two equivalent O(3) atoms. The N(3)-O(4) bond length is 1.17 Å. Both N(3)-O(3) bond lengths are 1.26 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one 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(5) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(10) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Eu(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Eu(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Eu(1) and one N(3) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one N(3) atom. Linkers: 8 [O]C(=O)c1cccc(-c2ccn[nH]2)c1. Metal clusters: 4 [Eu]. The MOF has largest included sphere 4.42 A, density 1.64 g/cm3, surface area 3654.17 m2/g, accessible volume 0.23 cm3/g

GIYSUD_clean

Cd3C10H4(NO6)2(CH)6(CH2)6(C3H2)2 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of six 02329_fluka molecules; six 02329_fluka molecules; one 2,3-dimethyl-1,3-butadiene molecule; and one Cd3C10H4(NO6)2 cluster. In the Cd3C10H4(NO6)2 cluster, there are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 5-coordinate geometry to one N(1), one O(1), one O(3), one O(4), and one O(6) atom. The Cd(1)-N(1) bond length is 2.26 Å. The Cd(1)-O(1) bond length is 2.25 Å. The Cd(1)-O(3) bond length is 2.33 Å. The Cd(1)-O(4) bond length is 2.50 Å. The Cd(1)-O(6) bond length is 2.25 Å. In the second Cd site, Cd(2) is bonded in an octahedral geometry to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. Both Cd(2)-O(2) bond lengths are 2.23 Å. Both Cd(2)-O(4) bond lengths are 2.34 Å. Both Cd(2)-O(6) bond lengths are 2.29 Å. There are five inequivalent C sites. In the first C site, C(5) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(5)-O(5) bond length is 1.23 Å. The C(5)-O(6) bond length is 1.27 Å. In the second C site, C(8) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(8)-O(3) bond length is 1.26 Å. The C(8)-O(4) bond length is 1.26 Å. In the third C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(10) atom. The C(10)-N(1) bond length is 1.32 Å. The C(10)-H(10) bond length is 0.93 Å. In the fourth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(13) atom. The C(14)-N(1) bond length is 1.33 Å. The C(14)-H(13) bond length is 0.93 Å. In the fifth C site, C(1) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.25 Å. N(1) is bonded in a trigonal planar geometry to one Cd(1), one C(10), and one C(14) atom. There are two inequivalent H sites. In the first H site, H(10) is bonded in a single-bond geometry to one C(10) atom. In the second H site, H(13) is bonded in a single-bond geometry to one C(14) atom. There are six inequivalent O sites. In the first O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Cd(1), one Cd(2), and one C(5) atom. In the second O site, O(3) is bonded in a distorted single-bond geometry to one Cd(1) and one C(8) atom. In the third O site, O(1) is bonded in a 2-coordinate geometry to one Cd(1) and one C(1) atom. In the fourth O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cd(2) and one C(1) atom. In the fifth O site, O(4) is bonded in a 1-coordinate geometry to one Cd(1), one Cd(2), and one C(8) atom. In the sixth O site, O(5) is bonded in a single-bond geometry to one C(5) atom. Linkers: 2 [O]C(=O)[C@H]1C[C@@H](C([O])=O)C[C@@H](C([O])=O)C1 ,1 c1cc(-c2ccncc2)ccn1. Metal clusters: 1 O=[C]O[Cd]1O[C]O[Cd]2(O[C]O1)O[C]O[Cd](O[C]=O)O[C]O2. RCSR code: kgd. The MOF has largest included sphere 5.73 A, density 1.22 g/cm3, surface area 3515.66 m2/g, accessible volume 0.46 cm3/g

QUSSII_clean

Zn3C22NH13O11(C3H2)2(CH)2C3NH2 is Indium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight 02329_fluka molecules; four 2,3-dimethyl-1,3-butadiene molecules; four trimethylamine molecules; and four Zn3C22NH13O11 clusters. In each Zn3C22NH13O11 cluster, there are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one N(1), one O(11), one O(6), one O(7), and one O(9) atom to form corner-sharing ZnNO4 square pyramids. The Zn(1)-N(1) bond length is 2.14 Å. The Zn(1)-O(11) bond length is 2.13 Å. The Zn(1)-O(6) bond length is 2.03 Å. The Zn(1)-O(7) bond length is 2.12 Å. The Zn(1)-O(9) bond length is 2.09 Å. In the second Zn site, Zn(2) is bonded to one O(11), one O(2), one O(3), and one O(8) atom to form corner-sharing ZnO4 tetrahedra. The Zn(2)-O(11) bond length is 1.94 Å. The Zn(2)-O(2) bond length is 1.95 Å. The Zn(2)-O(3) bond length is 1.92 Å. The Zn(2)-O(8) bond length is 1.95 Å. In the third Zn site, Zn(3) is bonded in a distorted see-saw-like geometry to one O(1), one O(10), one O(11), and one O(5) atom. The Zn(3)-O(1) bond length is 2.20 Å. The Zn(3)-O(10) bond length is 2.00 Å. The Zn(3)-O(11) bond length is 1.99 Å. The Zn(3)-O(5) bond length is 2.08 Å. There are twenty-two inequivalent C sites. In the first C site, C(33) is bonded in a distorted single-bond geometry to one C(31) and one H(21) atom. The C(33)-C(31) bond length is 1.40 Å. The C(33)-H(21) bond length is 0.93 Å. In the second C site, C(32) is bonded in a distorted single-bond geometry to one C(31) and one H(20) atom. The C(32)-C(31) bond length is 1.38 Å. The C(32)-H(20) bond length is 0.93 Å. In the third 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(13) bond length is 1.38 Å. The C(14)-C(15) bond length is 1.36 Å. The C(14)-C(17) bond length is 1.53 Å. In the fourth C site, C(29) is bonded in a distorted single-bond geometry to one C(27) and one H(19) atom. The C(29)-C(27) bond length is 1.40 Å. The C(29)-H(19) bond length is 0.93 Å. In the fifth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(19), one O(3), and one O(4) atom. The C(18)-C(19) bond length is 1.51 Å. The C(18)-O(3) bond length is 1.27 Å. The C(18)-O(4) bond length is 1.25 Å. In the sixth 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 1.40 Å. The C(19)-C(24) bond length is 1.38 Å. In the seventh C site, C(30) is bonded in a distorted bent 120 degrees geometry to one C(31), one O(10), and one O(9) atom. The C(30)-C(31) bond length is 1.52 Å. The C(30)-O(10) bond length is 1.30 Å. The C(30)-O(9) bond length is 1.23 Å. In the eighth C site, C(24) is bonded in a distorted single-bond geometry to one C(19) and one H(17) atom. The C(24)-H(17) bond length is 0.93 Å. In the ninth C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.33 Å. The C(1)-H(1) bond length is 0.93 Å. In the tenth C site, C(31) is bonded in a trigonal planar geometry to one C(30), one C(32), and one C(33) atom. In the eleventh C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(5)-N(1) bond length is 1.32 Å. The C(5)-H(4) bond length is 0.93 Å. In the twelfth C site, C(13) is bonded in a distorted single-bond geometry to one C(14) and one H(11) atom. The C(13)-H(11) bond length is 0.93 Å. In the thirteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(14) and one H(12) atom. The C(15)-H(12) bond length is 0.93 Å. In the fourteenth C site, C(21) is bonded in a distorted single-bond geometry to one C(22) and one H(15) atom. The C(21)-C(22) bond length is 1.38 Å. The C(21)-H(15) bond length is 0.93 Å. In the fifteenth C site, C(22) is bonded in a trigonal planar geometry to one C(21), one C(23), and one C(25) atom. The C(22)-C(23) bond length is 1.40 Å. The C(22)-C(25) bond length is 1.49 Å. In the sixteenth C site, C(23) is bonded in a distorted single-bond geometry to one C(22) and one H(16) atom. The C(23)-H(16) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(1), and one O(2) atom. The C(17)-O(1) bond length is 1.24 Å. The C(17)-O(2) bond length is 1.24 Å. In the eighteenth C site, C(25) is bonded in a distorted bent 120 degrees geometry to one C(22), one O(5), and one O(6) atom. The C(25)-O(5) bond length is 1.25 Å. The C(25)-O(6) bond length is 1.24 Å. In the nineteenth C site, C(26) is bonded in a distorted bent 120 degrees geometry to one C(27), one O(7), and one O(8) atom. The C(26)-C(27) bond length is 1.48 Å. The C(26)-O(7) bond length is 1.26 Å. The C(26)-O(8) bond length is 1.26 Å. In the twentieth C site, C(27) is bonded in a trigonal planar geometry to one C(26), one C(28), and one C(29) atom. The C(27)-C(28) bond length is 1.39 Å. In the twenty-first C site, C(28) is bonded in a distorted single-bond geometry to one C(27) and one H(18) atom. The C(28)-H(18) bond length is 0.93 Å. In the twenty-second C site, C(20) is bonded in a distorted single-bond geometry to one C(19) and one H(14) atom. The C(20)-H(14) bond length is 0.93 Å. N(1) is bonded in a trigonal planar geometry to one Zn(1), one C(1), and one C(5) 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(4) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(9) is bonded in a single-bond geometry to one O(11) atom. The H(9)-O(11) bond length is 0.79 Å. In the fourth H site, H(11) is bonded in a single-bond geometry to one C(13) atom. In the fifth H site, H(12) is bonded in a single-bond geometry to one C(15) atom. In the sixth H site, H(14) is bonded in a single-bond geometry to one C(20) atom. In the seventh H site, H(15) is bonded in a single-bond geometry to one C(21) atom. In the eighth H site, H(16) is bonded in a single-bond geometry to one C(23) atom. In the ninth H site, H(17) is bonded in a single-bond geometry to one C(24) atom. In the tenth H site, H(18) is bonded in a single-bond geometry to one C(28) atom. In the eleventh H site, H(19) is bonded in a single-bond geometry to one C(29) atom. In the twelfth H site, H(20) is bonded in a single-bond geometry to one C(32) atom. In the thirteenth H site, H(21) is bonded in a single-bond geometry to one C(33) atom. There are eleven inequivalent O sites. In the first O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one C(26) atom. In the second O site, O(8) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(26) atom. In the third O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Zn(3) and one C(17) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(18) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Zn(3) and one C(25) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one C(25) atom. In the seventh O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(17) atom. In the eighth O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(18) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Zn(1) and one C(30) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(30) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Zn(1), one Zn(2), one Zn(3), and one H(9) atom. Linkers: 4 [O]C(=O)c1ccc(N2[CH]C=C(c3ccncc3)C=C2)cc1 ,9 [O]C(=O)c1ccc(C([O])=O)cc1. Metal clusters: 4 O=[C]O[Zn]1(O)O[C]O[Zn]2O[C]O[Zn](O[C]O2)O[C]O1. The MOF has largest included sphere 5.09 A, density 1.30 g/cm3, surface area 4219.25 m2/g, accessible volume 0.39 cm3/g

YICDAR_clean

MgC5H(NO2)2 crystallizes in the trigonal R-3 space group. Mg(1) is bonded to one O(1), one O(2), one O(3), and two equivalent O(4) atoms to form corner-sharing MgO5 square pyramids. The Mg(1)-O(1) bond length is 2.05 Å. The Mg(1)-O(2) bond length is 2.03 Å. The Mg(1)-O(3) bond length is 2.07 Å. There is one shorter (2.11 Å) and one longer (2.12 Å) Mg(1)-O(4) bond length. There are five 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 1.26 Å. The C(1)-O(2) bond length is 1.26 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(4) bond length is 1.41 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one N(2) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-N(2) bond length is 1.30 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(2), one C(3), and one N(1) atom. The C(4)-N(1) bond length is 1.42 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one H(1), one O(3), and one O(4) atom. The C(5)-H(1) bond length is 0.93 Å. The C(5)-O(3) bond length is 1.23 Å. The C(5)-O(4) bond length is 1.25 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a single-bond geometry to one C(4) atom. In the second N site, N(2) is bonded in a single-bond geometry to one C(3) atom. H(1) is bonded in a single-bond geometry to one C(5) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Mg(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mg(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Mg(1) and one C(5) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to two equivalent Mg(1) and one C(5) atom. Linkers: 9 [N]c1c([N])c(C([O])=O)c([N])c([N])c1C([O])=O. Metal clusters: 3 [C]1O[Mg]O[C]O[Mg]O[C]O[Mg]O[C]O[Mg]O[C]O[Mg]O[C]O[Mg]O1.[O]C=O.[O]C=O.[O]C=O.[O]C=O.[O]C=O.[O]C=O. RCSR code: pcu. The MOF has largest included sphere 5.60 A, density 0.90 g/cm3, surface area 3973.99 m2/g, accessible volume 0.70 cm3/g

PEKDAM_clean

(MnH4(C2O)4)3(CH)12C16H16O7 is Indium-derived structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of forty-eight 02329_fluka molecules, four schembl9144749 molecules, and four MnH4(C2O)4 clusters. In each MnH4(C2O)4 cluster, there are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in an octahedral geometry to one O(10), one O(14), one O(16), one O(18), one O(5), and one O(7) atom. The Mn(1)-O(10) bond length is 2.14 Å. The Mn(1)-O(14) bond length is 2.13 Å. The Mn(1)-O(16) bond length is 2.15 Å. The Mn(1)-O(18) bond length is 2.19 Å. The Mn(1)-O(5) bond length is 2.16 Å. The Mn(1)-O(7) bond length is 2.18 Å. In the second Mn site, Mn(2) is bonded in a 3-coordinate geometry to one O(15), one O(17), and one O(19) atom. The Mn(2)-O(15) bond length is 2.10 Å. The Mn(2)-O(17) bond length is 2.12 Å. The Mn(2)-O(19) bond length is 2.15 Å. In the third Mn site, Mn(3) is bonded in a 3-coordinate geometry to one O(6), one O(8), and one O(9) atom. The Mn(3)-O(6) bond length is 2.12 Å. The Mn(3)-O(8) bond length is 2.12 Å. The Mn(3)-O(9) bond length is 2.11 Å. There are twenty-four inequivalent C sites. In the first C site, C(8) is bonded in a distorted single-bond geometry to one C(9) and one H(10) atom. The C(8)-C(9) bond length is 1.37 Å. The C(8)-H(10) bond length is 0.93 Å. In the second 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 1.52 Å. In the third C site, C(10) is bonded in a distorted single-bond geometry to one C(9) and one H(11) atom. The C(10)-H(11) bond length is 0.93 Å. In the fourth C site, C(12) is bonded in a bent 120 degrees geometry to one C(9), one O(5), and one O(6) atom. The C(12)-O(5) bond length is 1.25 Å. The C(12)-O(6) bond length is 1.25 Å. In the fifth C site, C(15) is bonded in a distorted single-bond geometry to one C(16) and one H(14) atom. The C(15)-C(16) bond length is 1.38 Å. The C(15)-H(14) bond length is 0.93 Å. In the sixth 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 1.40 Å. The C(16)-C(19) bond length is 1.50 Å. In the seventh C site, C(17) is bonded in a distorted single-bond geometry to one C(16) and one H(15) atom. The C(17)-H(15) bond length is 0.93 Å. In the eighth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one C(16), one O(7), and one O(8) atom. The C(19)-O(7) bond length is 1.25 Å. The C(19)-O(8) bond length is 1.28 Å. In the ninth C site, C(22) is bonded in a distorted single-bond geometry to one C(23) and one H(18,19) atom. The C(22)-C(23) bond length is 1.38 Å. The C(22)-H(18,19) bond length is 0.93 Å. In the tenth 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 1.39 Å. The C(23)-C(26) bond length is 1.52 Å. In the eleventh C site, C(24) is bonded in a distorted single-bond geometry to one C(23) and one H(18,19) atom. The C(24)-H(18,19) bond length is 0.93 Å. In the twelfth C site, C(26) is bonded in a distorted bent 120 degrees geometry to one C(23), one O(10), and one O(9) atom. The C(26)-O(10) bond length is 1.24 Å. The C(26)-O(9) bond length is 1.27 Å. In the thirteenth C site, C(34) is bonded in a distorted single-bond geometry to one C(35) and one H(30) atom. The C(34)-C(35) bond length is 1.37 Å. The C(34)-H(30) bond length is 0.93 Å. In the fourteenth C site, C(35) is bonded in a trigonal planar geometry to one C(34), one C(36), and one C(38) atom. The C(35)-C(36) bond length is 1.40 Å. The C(35)-C(38) bond length is 1.51 Å. In the fifteenth C site, C(36) is bonded in a distorted single-bond geometry to one C(35) and one H(31) atom. The C(36)-H(31) bond length is 0.93 Å. In the sixteenth C site, C(38) is bonded in a distorted bent 120 degrees geometry to one C(35), one O(14), and one O(15) atom. The C(38)-O(14) bond length is 1.25 Å. The C(38)-O(15) bond length is 1.26 Å. In the seventeenth C site, C(41) is bonded in a distorted single-bond geometry to one C(42) and one H(34) atom. The C(41)-C(42) bond length is 1.40 Å. The C(41)-H(34) bond length is 0.93 Å. In the eighteenth C site, C(42) is bonded in a trigonal planar geometry to one C(41), one C(43), and one C(45) atom. The C(42)-C(43) bond length is 1.37 Å. The C(42)-C(45) bond length is 1.49 Å. In the nineteenth C site, C(43) is bonded in a distorted single-bond geometry to one C(42) and one H(35) atom. The C(43)-H(35) bond length is 0.93 Å. In the twentieth C site, C(45) is bonded in a bent 120 degrees geometry to one C(42), one O(16), and one O(17) atom. The C(45)-O(16) bond length is 1.25 Å. The C(45)-O(17) bond length is 1.27 Å. In the twenty-first C site, C(48) is bonded in a single-bond geometry to one C(49) and one H(38) atom. The C(48)-C(49) bond length is 1.39 Å. The C(48)-H(38) bond length is 0.93 Å. In the twenty-second C site, C(49) is bonded in a trigonal planar geometry to one C(48), one C(50), and one C(52) atom. The C(49)-C(50) bond length is 1.42 Å. The C(49)-C(52) bond length is 1.47 Å. In the twenty-third C site, C(50) is bonded in a distorted single-bond geometry to one C(49) and one H(39) atom. The C(50)-H(39) bond length is 0.93 Å. In the twenty-fourth C site, C(52) is bonded in a distorted bent 120 degrees geometry to one C(49), one O(18), and one O(19) atom. The C(52)-O(18) bond length is 1.26 Å. The C(52)-O(19) bond length is 1.28 Å. There are eleven inequivalent H sites. In the first H site, H(10) is bonded in a single-bond geometry to one C(8) atom. In the second H site, H(11) is bonded in a single-bond geometry to one C(10) atom. In the third H site, H(14) is bonded in a single-bond geometry to one C(15) atom. In the fourth H site, H(15) is bonded in a single-bond geometry to one C(17) atom. In the fifth H site, H(18,19) is bonded in a single-bond geometry to one C(22) atom. In the sixth H site, H(30) is bonded in a single-bond geometry to one C(34) atom. In the seventh H site, H(31) is bonded in a single-bond geometry to one C(36) atom. In the eighth H site, H(34) is bonded in a single-bond geometry to one C(41) atom. In the ninth H site, H(35) is bonded in a single-bond geometry to one C(43) atom. In the tenth H site, H(38) is bonded in a single-bond geometry to one C(48) atom. In the eleventh H site, H(39) is bonded in a single-bond geometry to one C(50) atom. There are twelve inequivalent O sites. In the first O site, O(7) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(19) atom. In the second O site, O(8) is bonded in a water-like geometry to one Mn(3) and one C(19) atom. In the third O site, O(5) is bonded in a bent 150 degrees geometry to one Mn(1) and one C(12) atom. In the fourth O site, O(6) is bonded in a bent 120 degrees geometry to one Mn(3) and one C(12) atom. In the fifth O site, O(9) is bonded in a distorted single-bond geometry to one Mn(3) and one C(26) atom. In the sixth O site, O(10) is bonded in a bent 150 degrees geometry to one Mn(1) and one C(26) atom. In the seventh O site, O(14) is bonded in a bent 150 degrees geometry to one Mn(1) and one C(38) atom. In the eighth O site, O(15) is bonded in a distorted single-bond geometry to one Mn(2) and one C(38) atom. In the ninth O site, O(16) is bonded in a bent 150 degrees geometry to one Mn(1) and one C(45) atom. In the tenth O site, O(17) is bonded in a bent 120 degrees geometry to one Mn(2) and one C(45) atom. In the eleventh O site, O(18) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one C(52) atom. In the twelfth O site, O(19) is bonded in a water-like geometry to one Mn(2) and one C(52) atom. Linkers: 1 [CH]/C=C(\[CH])OCC(COCC(COc1ccc(C([O])=O)cc1)(COc1ccc(C([O])=O)cc1)COc1ccc(C([O])=O)cc1)(COc1ccc(C([O])=O)cc1)COc1ccc(C([O])=O)cc1 ,2 [O]C(=O)c1ccc(OCC(COCC(COc2ccc(C([O])=O)cc2)(COc2ccc(C([O])=O)cc2)COc2ccc(C([O])=O)cc2)(COc2ccc(C([O])=O)cc2)COc2ccc(C([O])=O)cc2)cc1 ,1 [O]CC(COCC(COc1ccc(C([O])=O)cc1)(COc1ccc(C([O])=O)cc1)COc1ccc(C([O])=O)cc1)(COc1ccc(C([O])=O)cc1)COc1ccc(C([O])=O)cc1. Metal clusters: 2 [C]1O[Mn]2O[C]O[Mn]34(O1)(O[C]O2)O[C]O[Mn](O[C]O3)O[C]O4. The MOF has largest included sphere 6.67 A, density 0.82 g/cm3, surface area 4441.01 m2/g, accessible volume 0.68 cm3/g

VAHSON_clean

Ga4P5HO20 crystallizes in the triclinic P-1 space group. There are four inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form GaO5 trigonal bipyramids that share a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The Ga(1)-O(1) bond length is 1.91 Å. The Ga(1)-O(2) bond length is 1.86 Å. The Ga(1)-O(3) bond length is 1.87 Å. The Ga(1)-O(4) bond length is 1.98 Å. The Ga(1)-O(5) bond length is 1.86 Å. In the second Ga site, Ga(2) is bonded to one O(10), one O(6), one O(7), one O(8), and one O(9) atom to form GaO5 trigonal bipyramids that share a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Ga(2)-O(10) bond length is 1.87 Å. The Ga(2)-O(6) bond length is 1.92 Å. The Ga(2)-O(7) bond length is 1.86 Å. The Ga(2)-O(8) bond length is 1.86 Å. The Ga(2)-O(9) bond length is 1.99 Å. In the third Ga site, Ga(3) is bonded to one O(11), one O(12), one O(13), and one O(14) atom to form GaO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and a cornercorner with one P(5)O4 tetrahedra. The Ga(3)-O(11) bond length is 1.82 Å. The Ga(3)-O(12) bond length is 1.81 Å. The Ga(3)-O(13) bond length is 1.82 Å. The Ga(3)-O(14) bond length is 1.83 Å. In the fourth Ga site, Ga(4) is bonded to one O(15), one O(16), one O(17), and one O(18) atom to form GaO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(4)O4 tetrahedra, and a cornercorner with one P(5)O4 tetrahedra. The Ga(4)-O(15) bond length is 1.81 Å. The Ga(4)-O(16) bond length is 1.82 Å. The Ga(4)-O(17) bond length is 1.82 Å. The Ga(4)-O(18) bond length is 1.83 Å. There are five inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(11), one O(15), and one O(2) atom to form PO4 tetrahedra that share a cornercorner with one Ga(3)O4 tetrahedra, a cornercorner with one Ga(4)O4 tetrahedra, and corners with two equivalent Ga(1)O5 trigonal bipyramids. The P(1)-O(1) bond length is 1.51 Å. The P(1)-O(11) bond length is 1.55 Å. The P(1)-O(15) bond length is 1.53 Å. The P(1)-O(2) bond length is 1.53 Å. In the second P site, P(2) is bonded to one O(12), one O(16), one O(6), and one O(7) atom to form PO4 tetrahedra that share a cornercorner with one Ga(3)O4 tetrahedra, a cornercorner with one Ga(4)O4 tetrahedra, and corners with two equivalent Ga(2)O5 trigonal bipyramids. The P(2)-O(12) bond length is 1.53 Å. The P(2)-O(16) bond length is 1.55 Å. The P(2)-O(6) bond length is 1.51 Å. The P(2)-O(7) bond length is 1.54 Å. In the third P site, P(3) is bonded to one O(13), one O(3), one O(8), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Ga(3)O4 tetrahedra, a cornercorner with one Ga(1)O5 trigonal bipyramid, and corners with two equivalent Ga(2)O5 trigonal bipyramids. The P(3)-O(13) bond length is 1.54 Å. The P(3)-O(3) bond length is 1.54 Å. The P(3)-O(8) bond length is 1.54 Å. The P(3)-O(9) bond length is 1.53 Å. In the fourth P site, P(4) is bonded to one O(10), one O(17), one O(4), and one O(5) atom to form PO4 tetrahedra that share a cornercorner with one Ga(4)O4 tetrahedra, a cornercorner with one Ga(2)O5 trigonal bipyramid, and corners with two equivalent Ga(1)O5 trigonal bipyramids. The P(4)-O(10) bond length is 1.53 Å. The P(4)-O(17) bond length is 1.54 Å. The P(4)-O(4) bond length is 1.52 Å. The P(4)-O(5) bond length is 1.53 Å. In the fifth P site, P(5) is bonded to one O(14), one O(18), one O(19), and one O(20) atom to form PO4 tetrahedra that share a cornercorner with one Ga(3)O4 tetrahedra and a cornercorner with one Ga(4)O4 tetrahedra. The P(5)-O(14) bond length is 1.52 Å. The P(5)-O(18) bond length is 1.54 Å. The P(5)-O(19) bond length is 1.56 Å. The P(5)-O(20) bond length is 1.50 Å. H(1) is bonded in a distorted linear geometry to one O(19) and one O(20) atom. The H(1)-O(19) bond length is 1.01 Å. The H(1)-O(20) bond length is 1.58 Å. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a 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 150 degrees geometry to one Ga(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Ga(1) and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Ga(1) and one P(4) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ga(1) and one P(4) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Ga(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Ga(2) and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Ga(2) and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Ga(2) and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Ga(2) and one P(4) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Ga(3) and one P(1) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Ga(3) and one P(2) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one Ga(3) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one Ga(3) and one P(5) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Ga(4) and one P(1) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one Ga(4) and one P(2) atom. In the seventeenth O site, O(17) is bonded in a bent 120 degrees geometry to one Ga(4) and one P(4) atom. In the eighteenth O site, O(18) is bonded in a bent 120 degrees geometry to one Ga(4) and one P(5) atom. In the nineteenth O site, O(19) is bonded in a water-like geometry to one P(5) and one H(1) atom. In the twentieth O site, O(20) is bonded in a distorted water-like geometry to one P(5) and one H(1) atom. Linkers: 8 [O]P([O])([O])=O ,2 [O]P([O])(=O)O. Metal clusters: 8 [Ga]. The MOF has largest included sphere 5.15 A, density 2.34 g/cm3, surface area 2138.62 m2/g, accessible volume 0.14 cm3/g

XUWTAK_clean

MnGa(PO4)2 crystallizes in the orthorhombic C222_1 space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(12), one O(3), one O(4), and one O(7) atom to form MnO4 trigonal pyramids that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The Mn(1)-O(12) bond length is 2.07 Å. The Mn(1)-O(3) bond length is 2.06 Å. The Mn(1)-O(4) bond length is 2.08 Å. The Mn(1)-O(7) bond length is 2.08 Å. In the second Mn site, Mn(2) is bonded to two equivalent O(11) and two equivalent O(8) atoms to form MnO4 trigonal pyramids that share corners with two equivalent P(2)O4 tetrahedra and corners with two equivalent P(3)O4 tetrahedra. Both Mn(2)-O(11) bond lengths are 2.08 Å. Both Mn(2)-O(8) bond lengths are 2.05 Å. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one O(1), one O(10), one O(5), and one O(6) atom to form GaO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Ga(1)-O(1) bond length is 1.81 Å. The Ga(1)-O(10) bond length is 1.84 Å. The Ga(1)-O(5) bond length is 1.80 Å. The Ga(1)-O(6) bond length is 1.83 Å. In the second Ga site, Ga(2) is bonded to two equivalent O(2) and two equivalent O(9) atoms to form GaO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(3)O4 tetrahedra. Both Ga(2)-O(2) bond lengths are 1.84 Å. Both Ga(2)-O(9) bond lengths are 1.79 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share a cornercorner with one Ga(1)O4 tetrahedra, a cornercorner with one Ga(2)O4 tetrahedra, and corners with two equivalent Mn(1)O4 trigonal pyramids. The P(1)-O(1) bond length is 1.56 Å. The P(1)-O(2) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.52 Å. The P(1)-O(4) bond length is 1.50 Å. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Ga(1)O4 tetrahedra, a cornercorner with one Mn(1)O4 trigonal pyramid, and a cornercorner with one Mn(2)O4 trigonal pyramid. The P(2)-O(5) bond length is 1.58 Å. The P(2)-O(6) bond length is 1.55 Å. The P(2)-O(7) bond length is 1.51 Å. The P(2)-O(8) bond length is 1.50 Å. In the third P site, P(3) is bonded to one O(10), one O(11), one O(12), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Ga(1)O4 tetrahedra, a cornercorner with one Ga(2)O4 tetrahedra, a cornercorner with one Mn(1)O4 trigonal pyramid, and a cornercorner with one Mn(2)O4 trigonal pyramid. The P(3)-O(10) bond length is 1.56 Å. The P(3)-O(11) bond length is 1.50 Å. The P(3)-O(12) bond length is 1.49 Å. The P(3)-O(9) bond length is 1.57 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Ga(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ga(2) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Ga(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Ga(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Mn(2) and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Ga(2) and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Ga(1) and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Mn(2) and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Mn(1) and one P(3) atom. Linkers: 24 [O]P([O])([O])=O. Metal clusters: 12 [Mn] ,12 [Ga]. The MOF has largest included sphere 4.41 A, density 2.17 g/cm3, surface area 2428.95 m2/g, accessible volume 0.15 cm3/g

BEFLIJ_clean

AlPO4 is quartz (alpha)-derived structured and crystallizes in the orthorhombic Fddd space group. Al(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form AlO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra. Both Al(1)-O(1) bond lengths are 1.81 Å. Both Al(1)-O(2) bond lengths are 1.82 Å. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent Al(1)O4 tetrahedra. Both P(1)-O(1) bond lengths are 1.51 Å. Both P(1)-O(2) bond lengths are 1.51 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Al(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Al(1) and one P(1) atom. Linkers: 16 [O]P([O])([O])=O. Metal clusters: 16 [Al]. The MOF has largest included sphere 4.69 A, density 1.53 g/cm3, surface area 2792.74 m2/g, accessible volume 0.33 cm3/g

DUBWON_clean

Zn2C8H3O7CH crystallizes in the monoclinic P2_1/c space group. The structure consists of four 02329_fluka molecules inside a Zn2C8H3O7 framework. In the Zn2C8H3O7 framework, there are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form corner-sharing ZnO4 trigonal pyramids. The Zn(1)-O(1) bond length is 2.08 Å. The Zn(1)-O(2) bond length is 1.97 Å. The Zn(1)-O(4) bond length is 1.96 Å. The Zn(1)-O(6) 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), and one O(7) atom to form corner-sharing ZnO4 trigonal pyramids. The Zn(2)-O(1) bond length is 2.03 Å. The Zn(2)-O(3) bond length is 2.04 Å. The Zn(2)-O(5) bond length is 1.98 Å. The Zn(2)-O(7) bond length is 2.08 Å. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a single-bond geometry to one C(2) and one O(1) atom. The C(1)-C(2) bond length is 1.43 Å. The C(1)-O(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(3), and one C(7) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-C(7) bond length is 1.50 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-H(1) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(8) atom. The C(4)-C(5) bond length is 1.40 Å. The C(4)-C(8) bond length is 1.49 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one H(2) atom. The C(5)-H(2) bond length is 0.95 Å. In the sixth C site, C(7) is bonded in a bent 120 degrees geometry to one C(2), one O(2), and one O(3) atom. The C(7)-O(2) bond length is 1.27 Å. The C(7)-O(3) bond length is 1.26 Å. In the seventh C site, C(8) is bonded in a bent 120 degrees geometry to one C(4), one O(4), and one O(5) atom. The C(8)-O(4) bond length is 1.26 Å. The C(8)-O(5) bond length is 1.27 Å. In the eighth C site, C(9) is bonded in a trigonal planar geometry to one H(4), one O(6), and one O(7) atom. The C(9)-H(4) bond length is 0.95 Å. The C(9)-O(6) bond length is 1.25 Å. The C(9)-O(7) bond length is 1.24 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(9) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Zn(1), one Zn(2), and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(7) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(7) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one C(8) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(8) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Zn(1) 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(9) atom. Linkers: 4 [O]C(=O)c1ccc([O])c(C([O])=O)c1. Metal clusters: 8 [Zn]. The MOF has largest included sphere 5.42 A, density 1.27 g/cm3, surface area 3406.11 m2/g, accessible volume 0.44 cm3/g

EBOCOQ_clean

ZnC10H8(NO2)2(C4H3)2 is Indium-derived structured and crystallizes in the orthorhombic Pnna space group. The structure is zero-dimensional and consists of eight isobutylene molecules and four ZnC10H8(NO2)2 clusters. In each ZnC10H8(NO2)2 cluster, Zn(1) is bonded in a 6-coordinate geometry to two equivalent N(1), two equivalent O(1), and two equivalent O(2) atoms. Both Zn(1)-N(1) bond lengths are 2.06 Å. Both Zn(1)-O(1) bond lengths are 2.00 Å. Both Zn(1)-O(2) bond lengths are 2.48 Å. There are five 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(6) atom. The C(8)-N(1) bond length is 1.36 Å. The C(8)-H(6) bond length is 0.93 Å. In the second C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.49 Å. The C(1)-O(1) bond length is 1.30 Å. The C(1)-O(2) bond length is 1.21 Å. In the third C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one C(3), and one H(1) atom. The C(2)-C(3) bond length is 1.32 Å. The C(2)-H(1) bond length is 0.93 Å. In the fourth C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(2) atom. The C(3)-H(2) bond length is 0.93 Å. In the fifth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(3) atom. The C(4)-N(1) bond length is 1.37 Å. The C(4)-H(3) bond length is 0.93 Å. N(1) is bonded in a trigonal planar geometry to one Zn(1), one C(4), and one C(8) 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(4) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(8) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Zn(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Zn(1) and one C(1) atom. Linkers: 5 C(=C/c1ccncc1)\c1ccncc1 ,4 [O]C(=O)/C=C/C=C/C([O])=O. Metal clusters: 4 O=[C]O[Zn]O[C]=O. The MOF has largest included sphere 5.95 A, density 0.99 g/cm3, surface area 5053.06 m2/g, accessible volume 0.58 cm3/g

COTVOY_clean

Sm2C28H13O13 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(10), one O(3), one O(4), one O(6), and one O(9) atom. The Sm(1)-O(1) bond length is 2.35 Å. The Sm(1)-O(10) bond length is 2.32 Å. The Sm(1)-O(3) bond length is 2.46 Å. The Sm(1)-O(4) bond length is 2.41 Å. The Sm(1)-O(6) bond length is 2.27 Å. The Sm(1)-O(9) bond length is 2.49 Å. In the second Sm site, Sm(2) is bonded in a 8-coordinate geometry to one H(13), one O(11), one O(12), one O(13), one O(2), one O(5), one O(7), and one O(8) atom. The Sm(2)-H(13) bond length is 2.42 Å. The Sm(2)-O(11) bond length is 2.37 Å. The Sm(2)-O(12) bond length is 2.44 Å. The Sm(2)-O(13) bond length is 2.31 Å. The Sm(2)-O(2) bond length is 2.28 Å. The Sm(2)-O(5) bond length is 2.36 Å. The Sm(2)-O(7) bond length is 2.49 Å. The Sm(2)-O(8) bond length is 2.35 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(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 1.48 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 1.39 Å. The C(3)-C(8) bond length is 1.47 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one H(2) atom. The C(4)-C(5) bond length is 1.40 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 1.45 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(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 1.21 Å. In the ninth C site, C(9) is bonded in a linear geometry to one C(10) and one C(5) atom. The C(9)-C(10) bond length is 1.18 Å. In the tenth C site, C(10) is bonded in a linear geometry to one C(11) and one C(9) atom. The C(10)-C(11) bond length is 1.43 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 1.41 Å. The C(11)-C(16) bond length is 1.38 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(11), one C(13), and one H(4) atom. The C(12)-C(13) bond length is 1.38 Å. The C(12)-H(4) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(17) atom. The C(13)-C(14) bond length is 1.39 Å. The C(13)-C(17) 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(15), and one H(5) atom. The C(14)-C(15) bond length is 1.44 Å. The C(14)-H(5) 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 1.36 Å. The C(15)-C(18) bond length is 1.43 Å. In the sixteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(11), one C(15), and one H(6) atom. The C(16)-H(6) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(5), and one O(6) atom. The C(17)-O(5) bond length is 1.30 Å. The C(17)-O(6) bond length is 1.28 Å. In the eighteenth C site, C(18) is bonded in a bent 120 degrees geometry to one C(15), one O(7), and one O(8) atom. The C(18)-O(7) bond length is 1.24 Å. The C(18)-O(8) bond length is 1.21 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 1.43 Å. The C(19)-C(24) bond length is 1.41 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 1.35 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(27) atom. The C(21)-C(22) bond length is 1.39 Å. The C(21)-C(27) bond length is 1.42 Å. In the twenty-second C site, C(22) is bonded in a single-bond geometry to one C(21), one C(23), and one H(8) atom. The C(22)-C(23) bond length is 1.43 Å. The C(22)-H(8) bond length is 0.93 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(26) atom. The C(23)-C(24) bond length is 1.35 Å. The C(23)-C(26) bond length is 1.45 Å. In the twenty-fourth C site, C(24) is bonded in a distorted single-bond geometry to one C(19), one C(23), and one H(9) atom. The C(24)-H(9) bond length is 0.93 Å. In the twenty-fifth C site, C(25) is bonded in a bent 120 degrees geometry to one C(19), one O(10), and one O(9) atom. The C(25)-O(10) bond length is 1.24 Å. The C(25)-O(9) bond length is 1.24 Å. In the twenty-sixth C site, C(26) is bonded in a distorted bent 120 degrees geometry to one C(23), one O(11), and one O(12) atom. The C(26)-O(11) bond length is 1.18 Å. The C(26)-O(12) bond length is 1.34 Å. In the twenty-seventh C site, C(27) is bonded in a linear geometry to one C(21) and one C(27) atom. The C(27)-C(27) bond length is 1.18 Å. In the twenty-eighth C site, C(28) is bonded in a tetrahedral geometry to one H(11); two equivalent H(10,12); and one O(13) atom. The C(28)-H(11) bond length is 0.96 Å. Both C(28)-H(10,12) bond lengths are 0.96 Å. The C(28)-O(13) bond length is 1.54 Å. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(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(16) 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. In the tenth H site, H(10,12) is bonded in a single-bond geometry to one C(28) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(28) atom. In the twelfth H site, H(13) is bonded in a single-bond geometry to one Sm(2) and one O(13) atom. The H(13)-O(13) bond length is 0.85 Å. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Sm(1) and one C(7) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Sm(2) and one C(7) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Sm(1) and one C(8) atom. In the fourth O site, O(4) is bonded in an L-shaped geometry to one Sm(1) and one C(8) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Sm(2) and one C(17) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Sm(1) and one C(17) atom. In the seventh O site, O(7) is bonded in a distorted L-shaped geometry to one Sm(2) and one C(18) atom. In the eighth O site, O(8) is bonded in a distorted water-like geometry to one Sm(2) and one C(18) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one Sm(1) and one C(25) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Sm(1) and one C(25) atom. In the eleventh O site, O(11) is bonded in a distorted L-shaped geometry to one Sm(2) and one C(26) atom. In the twelfth O site, O(12) is bonded in a distorted L-shaped geometry to one Sm(2) and one C(26) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Sm(2), one C(28), and one H(13) atom. Linkers: 7 [O]C(=O)c1cc(C#Cc2cc(C([O])=O)cc(C([O])=O)c2)cc(C([O])=O)c1. Metal clusters: 4 CO.[O][C]O[Sm]1(O[C]=O)O[C]O[Sm]23(O[C]O1)(O[C]O2)O[C]O3. The MOF has largest included sphere 5.88 A, density 1.31 g/cm3, surface area 3411.44 m2/g, accessible volume 0.41 cm3/g

OTAVAH_clean

GdC18H12(NO3)2(CH)6 crystallizes in the orthorhombic Pccn space group. The structure consists of twenty-four 02329_fluka molecules inside a GdC18H12(NO3)2 framework. In the GdC18H12(NO3)2 framework, Gd(1) is bonded in a distorted pentagonal pyramidal geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Both Gd(1)-O(1) bond lengths are 2.47 Å. Both Gd(1)-O(2) bond lengths are 2.38 Å. Both Gd(1)-O(3) bond lengths are 2.29 Å. There are nine inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(2), and one O(3) atom. The C(1)-C(3) bond length is 1.52 Å. The C(1)-O(2) bond length is 1.24 Å. The C(1)-O(3) bond length is 1.25 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(11), one C(2), and one C(6) atom. The C(2)-C(11) bond length is 1.36 Å. The C(2)-C(2) bond length is 1.51 Å. The C(2)-C(6) bond length is 1.39 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(1), one C(7), and one C(9) atom. The C(3)-C(7) bond length is 1.39 Å. The C(3)-C(9) bond length is 1.38 Å. In the fourth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(6), one N(1), and one H(2) atom. The C(5)-C(6) bond length is 1.33 Å. The C(5)-N(1) bond length is 1.37 Å. The C(5)-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), one C(5), and one H(3) atom. The C(6)-H(3) bond length is 0.93 Å. In the sixth C site, C(7) is bonded in a distorted single-bond geometry to one C(3) and one H(4) atom. The C(7)-H(4) bond length is 0.93 Å. In the seventh C site, C(9) is bonded in a distorted single-bond geometry to one C(3) and one H(6) atom. The C(9)-H(6) bond length is 0.93 Å. In the eighth C site, C(11) is bonded in a distorted single-bond geometry to one C(12), one C(2), and one H(8) atom. The C(11)-C(12) bond length is 1.38 Å. The C(11)-H(8) bond length is 0.93 Å. In the ninth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(11), one N(1), and one H(9) atom. The C(12)-N(1) bond length is 1.31 Å. The C(12)-H(9) bond length is 0.93 Å. N(1) is bonded in a trigonal planar geometry to one C(12), one C(5), and one O(1) atom. The N(1)-O(1) bond length is 1.35 Å. There are six inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, H(8) is bonded in a single-bond geometry to one C(11) atom. In the sixth H site, H(9) is bonded in a single-bond geometry to one C(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 Gd(1) and one N(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Gd(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Gd(1) and one C(1) atom. Linkers: 6 [O-][n+]1ccc(-c2cc[n+]([O-])cc2)cc1. Metal clusters: 4 [Gd]. The MOF has largest included sphere 5.59 A, density 1.10 g/cm3, surface area 4259.84 m2/g, accessible volume 0.44 cm3/g

MOPQIT_clean

Mg(HCOO)2 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(7) atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 64°. Both Mg(1)-O(1) bond lengths are 2.14 Å. Both Mg(1)-O(2) bond lengths are 2.06 Å. Both Mg(1)-O(7) bond lengths are 2.06 Å. In the second Mg site, Mg(2) is bonded to one O(11), one O(12), one O(4), one O(5), one O(6), and one O(8) atom to form edge-sharing MgO6 octahedra. The Mg(2)-O(11) bond length is 2.05 Å. The Mg(2)-O(12) bond length is 2.12 Å. The Mg(2)-O(4) bond length is 2.08 Å. The Mg(2)-O(5) bond length is 2.09 Å. The Mg(2)-O(6) bond length is 2.04 Å. The Mg(2)-O(8) bond length is 2.10 Å. In the third Mg site, Mg(3) is bonded to one O(1), one O(12), one O(3), one O(4), one O(5), and one O(8) atom to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles range from 64-65°. The Mg(3)-O(1) bond length is 2.07 Å. The Mg(3)-O(12) bond length is 2.10 Å. The Mg(3)-O(3) bond length is 2.10 Å. The Mg(3)-O(4) bond length is 2.10 Å. The Mg(3)-O(5) bond length is 2.10 Å. The Mg(3)-O(8) bond length is 2.13 Å. In the fourth Mg site, Mg(4) is bonded to two equivalent O(10), two equivalent O(3), and two equivalent O(9) atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 65°. Both Mg(4)-O(10) bond lengths are 2.05 Å. Both Mg(4)-O(3) bond lengths are 2.12 Å. Both Mg(4)-O(9) bond lengths are 2.06 Å. There are six inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one H(6), one O(12), and one O(9) atom. The C(1)-H(6) bond length is 0.93 Å. The C(1)-O(12) bond length is 1.28 Å. The C(1)-O(9) bond length is 1.23 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one H(3), one O(2), and one O(4) atom. The C(2)-H(3) bond length is 0.93 Å. The C(2)-O(2) bond length is 1.23 Å. The C(2)-O(4) bond length is 1.27 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one H(1), one O(1), and one O(10) atom. The C(3)-H(1) bond length is 0.93 Å. The C(3)-O(1) bond length is 1.27 Å. The C(3)-O(10) bond length is 1.24 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one H(5), one O(5), and one O(7) atom. The C(4)-H(5) bond length is 0.93 Å. The C(4)-O(5) bond length is 1.29 Å. The C(4)-O(7) bond length is 1.24 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one H(4), one O(11), and one O(3) atom. The C(5)-H(4) bond length is 0.93 Å. The C(5)-O(11) bond length is 1.24 Å. The C(5)-O(3) bond length is 1.27 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one H(2), one O(6), and one O(8) atom. The C(6)-H(2) bond length is 0.93 Å. The C(6)-O(6) bond length is 1.24 Å. The C(6)-O(8) bond length is 1.27 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(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(2) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(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(1) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mg(1), one Mg(3), and one C(3) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Mg(1) and one C(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mg(3), one Mg(4), and one C(5) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mg(2), one Mg(3), and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mg(2), one Mg(3), and one C(4) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Mg(2) and one C(6) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Mg(1) and one C(4) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Mg(2), one Mg(3), and one C(6) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Mg(4) and one C(1) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Mg(4) and one C(3) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Mg(2) and one C(5) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Mg(2), one Mg(3), and one C(1) atom. Linkers: 24 [O]C=O. Metal clusters: 12 [Mg]. The MOF has largest included sphere 5.01 A, density 1.34 g/cm3, surface area 3624.51 m2/g, accessible volume 0.37 cm3/g

HOBGIP_clean

NiC8N3H7O4CH2 crystallizes in the monoclinic P2_1 space group. The structure consists of four 02329_fluka molecules inside a NiC8N3H7O4 framework. In the NiC8N3H7O4 framework, there are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in an octahedral geometry to one N(1), one N(5), one O(1), one O(3), one O(6), and one O(8) atom. The Ni(1)-N(1) bond length is 2.08 Å. The Ni(1)-N(5) bond length is 2.03 Å. The Ni(1)-O(1) bond length is 2.11 Å. The Ni(1)-O(3) bond length is 2.05 Å. The Ni(1)-O(6) bond length is 1.97 Å. The Ni(1)-O(8) bond length is 2.16 Å. In the second Ni site, Ni(2) is bonded in an octahedral geometry to one N(3), one N(6), one O(2), one O(4), one O(5), and one O(7) atom. The Ni(2)-N(3) bond length is 2.08 Å. The Ni(2)-N(6) bond length is 2.09 Å. The Ni(2)-O(2) bond length is 2.00 Å. The Ni(2)-O(4) bond length is 2.10 Å. The Ni(2)-O(5) bond length is 2.02 Å. The Ni(2)-O(7) bond length is 2.04 Å. There are sixteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.33 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(3) and one H(2) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-H(2) bond length is 0.95 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(2), one C(4), and one N(2) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-N(2) bond length is 1.45 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(3) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-H(3) bond length is 0.95 Å. In the fifth C site, C(5) is bonded in a 3-coordinate 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 sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(7), one N(3), and one H(5) atom. The C(6)-C(7) bond length is 1.39 Å. The C(6)-N(3) bond length is 1.34 Å. The C(6)-H(5) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(6), one C(8), and one H(6) atom. The C(7)-C(8) bond length is 1.39 Å. The C(7)-H(6) bond length is 0.95 Å. In the eighth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(7), one C(9), and one N(4) atom. The C(8)-C(9) bond length is 1.39 Å. The C(8)-N(4) bond length is 1.46 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(8) and one H(7) atom. The C(9)-H(7) bond length is 0.95 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(8) atom. The C(10)-N(3) bond length is 1.35 Å. The C(10)-H(8) bond length is 0.95 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(11)-O(1) bond length is 1.25 Å. The C(11)-O(2) bond length is 1.27 Å. In the twelfth C site, C(13) is bonded in a 2-coordinate geometry to one N(5) and one H(11) atom. The C(13)-N(5) bond length is 1.48 Å. The C(13)-H(11) bond length is 1.00 Å. In the thirteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(14)-O(3) bond length is 1.25 Å. The C(14)-O(4) bond length is 1.24 Å. In the fourteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(15)-O(5) bond length is 1.26 Å. The C(15)-O(6) bond length is 1.27 Å. In the fifteenth C site, C(17) is bonded in a 2-coordinate geometry to one N(6) and one H(16) atom. The C(17)-N(6) bond length is 1.51 Å. The C(17)-H(16) bond length is 1.00 Å. In the sixteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one O(7) and one O(8) atom. The C(18)-O(7) bond length is 1.24 Å. The C(18)-O(8) bond length is 1.24 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Ni(1), one C(1), and one C(5) atom. In the second N site, N(2) is bonded in a distorted water-like geometry to one C(3) and one N(4) atom. The N(2)-N(4) bond length is 1.20 Å. In the third N site, N(3) is bonded in a trigonal planar geometry to one Ni(2), one C(10), and one C(6) atom. In the fourth N site, N(4) is bonded in a distorted water-like geometry to one C(8) and one N(2) atom. In the fifth N site, N(5) is bonded in a distorted tetrahedral geometry to one Ni(1), one C(13), one H(12), and one H(13) atom. The N(5)-H(12) bond length is 0.92 Å. The N(5)-H(13) bond length is 0.92 Å. In the sixth N site, N(6) is bonded in a 2-coordinate geometry to one Ni(2), one C(17), one H(17), and one H(18) atom. The N(6)-H(17) bond length is 0.92 Å. The N(6)-H(18) bond length is 0.92 Å. 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(6) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(7) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(9) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(10) atom. In the ninth H site, H(11) is bonded in a single-bond geometry to one C(13) atom. In the tenth H site, H(12) is bonded in a single-bond geometry to one N(5) atom. In the eleventh H site, H(13) is bonded in a single-bond geometry to one N(5) atom. In the twelfth H site, H(16) is bonded in a single-bond geometry to one C(17) atom. In the thirteenth H site, H(17) is bonded in a single-bond geometry to one N(6) atom. In the fourteenth H site, H(18) is bonded in a single-bond geometry to one N(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 Ni(1) and one C(11) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ni(2) and one C(11) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(14) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ni(2) and one C(14) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Ni(2) and one C(15) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one C(15) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Ni(2) and one C(18) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one C(18) atom. Linkers: 4 N[C@@H](CC([O])=O)C([O])=O ,2 c1cc([N][N]c2ccncc2)ccn1. Metal clusters: 4 [Ni]. RCSR code: hcb. The MOF has largest included sphere 4.57 A, density 1.49 g/cm3, surface area 3725.76 m2/g, accessible volume 0.28 cm3/g

NUHPAI_clean

ZnH36(C7N2)4(CH)4 is Indium-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is zero-dimensional and consists of thirty-two 02329_fluka molecules and eight ZnH36(C7N2)4 clusters. In each ZnH36(C7N2)4 cluster, Zn(1) is bonded in a square co-planar geometry to four equivalent N(1) atoms. All Zn(1)-N(1) bond lengths are 2.16 Å. There are seven inequivalent C sites. In the first C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(2) atom. The C(3)-C(2) bond length is 1.41 Å. The C(3)-H(2) bond length is 0.95 Å. In the second C site, C(8) is bonded in a distorted trigonal non-coplanar geometry to one N(2) and two equivalent H(9,10) atoms. The C(8)-N(2) bond length is 1.44 Å. Both C(8)-H(9,10) bond lengths are 0.99 Å. In the third 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(1) bond length is 1.38 Å. The C(2)-C(6) bond length is 1.50 Å. In the fourth C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one N(1), and one H(1) atom. The C(1)-N(1) bond length is 1.34 Å. The C(1)-H(1) bond length is 0.95 Å. In the fifth 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 1.48 Å. Both C(7)-H(7,8) bond lengths are 0.99 Å. In the sixth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(4) atom. The C(5)-N(1) bond length is 1.34 Å. The C(5)-H(4) bond length is 0.95 Å. In the seventh C site, C(6) is bonded in a 3-coordinate geometry to one C(2), one N(2), one H(5), and one H(6) atom. The C(6)-N(2) bond length is 1.51 Å. The C(6)-H(5) bond length is 0.99 Å. The C(6)-H(6) bond length is 0.99 Å. 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(8) atom. In the second N site, N(1) is bonded in a trigonal planar geometry to one Zn(1), one C(1), and one C(5) atom. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(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(3) atom. In the fourth H site, H(6) 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(6) atom. In the sixth H site, H(9,10) is bonded in a single-bond geometry to one C(8) atom. In the seventh H site, H(7,8) is bonded in a single-bond geometry to one C(7) atom. Linkers: 5 c1cncc(CN2CCN(Cc3cccnc3)CC2)c1 ,2 [c]1cncc(CN2CCN(Cc3cccnc3)CC2)c1. Metal clusters: 2 [Zn]. The MOF has largest included sphere 5.92 A, density 0.87 g/cm3, surface area 5525.58 m2/g, accessible volume 0.67 cm3/g

EBISEQ_clean

CdC16H14(NO)4(CH2)3 is Indium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve 02329_fluka molecules and four CdC16H14(NO)4 clusters. In each CdC16H14(NO)4 cluster, Cd(1) is bonded in a 6-coordinate geometry to one N(1), one N(4), one O(1), one O(2), one O(3), and one O(4) atom. The Cd(1)-N(1) bond length is 2.26 Å. The Cd(1)-N(4) bond length is 2.24 Å. The Cd(1)-O(1) bond length is 2.28 Å. The Cd(1)-O(2) bond length is 2.48 Å. The Cd(1)-O(3) bond length is 2.33 Å. The Cd(1)-O(4) bond length is 2.40 Å. There are sixteen inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.51 Å. The C(1)-O(1) bond length is 1.27 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 1.40 Å. In the third C site, C(3) is bonded in a single-bond geometry to one C(2) and one H(1,2) atom. The C(3)-H(1,2) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a single-bond geometry to one C(2) and one H(1,2) atom. The C(4)-H(1,2) bond length is 0.95 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(3), and one O(4) atom. The C(5)-C(6) bond length is 1.50 Å. The C(5)-O(3) bond length is 1.26 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 1.40 Å. The C(6)-C(8) bond length is 1.40 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(6) and one H(3,4) atom. The C(7)-H(3,4) bond length is 0.95 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 0.95 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(5) atom. The C(9)-N(1) bond length is 1.32 Å. The C(9)-N(2) bond length is 1.34 Å. The C(9)-H(5) bond length is 0.95 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(11), one N(1), and one H(6) atom. The C(10)-C(11) bond length is 1.35 Å. The C(10)-N(1) bond length is 1.38 Å. The C(10)-H(6) 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(10), one N(2), and one H(7) atom. The C(11)-N(2) bond length is 1.38 Å. The C(11)-H(7) bond length is 0.95 Å. In the twelfth C site, C(12) is bonded in a 3-coordinate geometry to one N(2) and two equivalent H(8,9) atoms. The C(12)-N(2) bond length is 1.47 Å. Both C(12)-H(8,9) bond lengths are 0.99 Å. In the thirteenth C site, C(16) is bonded in a 3-coordinate geometry to one N(3) and two equivalent H(16,17) atoms. The C(16)-N(3) bond length is 1.47 Å. Both C(16)-H(16,17) bond lengths are 0.99 Å. In the fourteenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(18) atom. The C(17)-N(3) bond length is 1.37 Å. The C(17)-H(18) bond length is 0.95 Å. In the fifteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(19) atom. The C(18)-N(4) bond length is 1.38 Å. The C(18)-H(19) bond length is 0.95 Å. In the sixteenth C site, C(19) is bonded in a trigonal planar geometry to one N(3), one N(4), and one H(20) atom. The C(19)-N(3) bond length is 1.34 Å. The C(19)-N(4) bond length is 1.32 Å. The C(19)-H(20) bond length is 0.95 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(10), and one C(9) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(9) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one C(16), one C(17), and one C(19) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Cd(1), one C(18), and one C(19) atom. 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(7) atom. In the third H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(11) atom. In the sixth H site, H(8,9) is bonded in a single-bond geometry to one C(12) atom. In the seventh H site, H(16,17) is bonded in a single-bond geometry to one C(16) atom. In the eighth H site, H(18) is bonded in a single-bond geometry to one C(17) atom. In the ninth H site, H(19) is bonded in a single-bond geometry to one C(18) atom. In the tenth H site, H(20) is bonded in a single-bond geometry to one C(19) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cd(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(5) atom. In the fourth O site, O(4) is bonded in an L-shaped geometry to one Cd(1) and one C(5) atom. Linkers: 4 [O]C(=O)c1ccc(C([O])=O)cc1 ,4 c1cn(CCCCCn2ccnc2)cn1. Metal clusters: 4 [C]1O[Cd]2(O1)O[C]O2. The MOF has largest included sphere 4.75 A, density 1.33 g/cm3, surface area 4616.15 m2/g, accessible volume 0.32 cm3/g

LAHTUM_clean

CdC16NH9O4 is Indium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CdC16NH9O4 clusters. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a distorted pentagonal bipyramidal geometry to one N(2), one O(1), one O(2), one O(3), one O(5), one O(6), and one O(8) atom. The Cd(1)-N(2) bond length is 2.32 Å. The Cd(1)-O(1) bond length is 2.47 Å. The Cd(1)-O(2) bond length is 2.32 Å. The Cd(1)-O(3) bond length is 2.37 Å. The Cd(1)-O(5) bond length is 2.33 Å. The Cd(1)-O(6) bond length is 2.50 Å. The Cd(1)-O(8) bond length is 2.34 Å. In the second Cd site, Cd(2) is bonded in a distorted rectangular see-saw-like geometry to one N(1), one O(4), one O(6), and one O(8) atom. The Cd(2)-N(1) bond length is 2.29 Å. The Cd(2)-O(4) bond length is 2.20 Å. The Cd(2)-O(6) bond length is 2.31 Å. The Cd(2)-O(8) bond length is 2.33 Å. There are thirty-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 1.49 Å. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(2) is bonded in a 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 1.38 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(5) and one H(2) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(8) atom. The C(5)-C(6) bond length is 1.40 Å. The C(5)-C(8) bond length is 1.48 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(5) and one H(3) atom. The C(6)-H(3) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(2) and one H(4) atom. The C(7)-H(4) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(14), one C(5), and one C(9) atom. The C(8)-C(14) bond length is 1.40 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(10), one C(11), and one C(8) atom. The C(9)-C(10) bond length is 1.52 Å. 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 C(9), one O(3), and one O(4) atom. The C(10)-O(3) bond length is 1.24 Å. The C(10)-O(4) bond length is 1.27 Å. In the eleventh C site, C(11) is bonded in a single-bond geometry to one C(12), one C(9), 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(21) atom. The C(12)-C(13) bond length is 1.39 Å. The C(12)-C(21) bond length is 1.50 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(15) atom. The C(13)-C(14) bond length is 1.39 Å. The C(13)-C(15) bond length is 1.48 Å. In the fourteenth C site, C(14) is bonded in a single-bond geometry to one C(13), one C(8), 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 trigonal planar geometry to one C(13), one C(16), and one C(20) atom. The C(15)-C(16) bond length is 1.39 Å. The C(15)-C(20) bond length is 1.40 Å. In the sixteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(15) 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 distorted single-bond geometry to 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(17), one C(19), and one C(32) atom. The C(18)-C(19) bond length is 1.36 Å. The C(18)-C(32) bond length is 1.51 Å. In the nineteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(18) and one H(9) atom. The C(19)-H(9) bond length is 0.93 Å. In the twentieth C site, C(20) is bonded in a distorted single-bond geometry to one C(15) 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 bent 120 degrees geometry to one C(12), one O(5), and one O(6) atom. The C(21)-O(5) bond length is 1.24 Å. The C(21)-O(6) bond length is 1.27 Å. In the twenty-second C site, C(22) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(11) atom. The C(22)-N(2) 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(24) and one H(12) atom. The C(23)-C(24) bond length is 1.38 Å. The C(23)-H(12) bond length is 0.93 Å. In the twenty-fourth C site, C(24) is bonded in a trigonal planar geometry to one C(23), one C(25), and one C(27) atom. The C(24)-C(25) bond length is 1.40 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 single-bond geometry to one C(24) and one H(13) atom. The C(25)-H(13) bond length is 0.93 Å. In the twenty-sixth C site, C(26) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(14) atom. The C(26)-N(2) bond length is 1.34 Å. The C(26)-H(14) bond length is 0.93 Å. In the twenty-seventh C site, C(27) is bonded in a trigonal planar geometry to one C(24), one C(28), and one C(31) atom. The C(27)-C(28) bond length is 1.39 Å. The C(27)-C(31) bond length is 1.38 Å. In the twenty-eighth C site, C(28) is bonded in a single-bond geometry to one C(27), one C(29), and one H(15) atom. The C(28)-C(29) bond length is 1.37 Å. The C(28)-H(15) bond length is 0.93 Å. In the twenty-ninth C site, C(29) is bonded in a 3-coordinate geometry to one C(28), one N(1), and one H(16) atom. The C(29)-N(1) bond length is 1.34 Å. The C(29)-H(16) bond length is 0.93 Å. In the thirtieth C site, C(30) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(17) atom. The C(30)-N(1) bond length is 1.34 Å. The C(30)-H(17) bond length is 0.93 Å. In the thirty-first C site, C(31) is bonded in a single-bond geometry to one C(27) and one H(18) atom. The C(31)-H(18) bond length is 0.93 Å. In the thirty-second C site, C(32) is bonded in a distorted bent 120 degrees geometry to one C(18), one O(7), and one O(8) atom. The C(32)-O(7) bond length is 1.25 Å. The C(32)-O(8) bond length is 1.27 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cd(2), one C(29), and one C(30) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cd(1), one C(22), and one C(26) atom. There are eighteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(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(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. 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(20) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(22) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(23) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(25) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(26) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(28) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(29) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(30) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(31) atom. There are eight inequivalent O sites. In the first O site, O(7) is bonded in a single-bond geometry to one C(32) atom. In the second O site, O(5) is bonded in a distorted single-bond geometry to one Cd(1) and one C(21) atom. In the third O site, O(6) is bonded in a distorted single-bond geometry to one Cd(1), one Cd(2), and one C(21) atom. In the fourth O site, O(1) is bonded in a distorted single-bond geometry to one Cd(1) and one C(1) atom. In the fifth O site, O(2) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(1) atom. In the sixth O site, O(3) is bonded in a distorted single-bond geometry to one Cd(1) and one C(10) atom. In the seventh O site, O(4) is bonded in a single-bond geometry to one Cd(2) and one C(10) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Cd(1), one Cd(2), and one C(32) atom. Linkers: 4 [O]C(=O)c1ccc(-c2cc(-c3ccc(C([O])=O)cc3)c(C([O])=O)cc2C([O])=O)cc1 ,4 c1cc(-c2ccncc2)ccn1. Metal clusters: 4 O=[C]O[Cd]1O[C]O[Cd]2(O[C]O1)O[C]O2. RCSR code: sql. The MOF has largest included sphere 7.00 A, density 1.18 g/cm3, surface area 3711.25 m2/g, accessible volume 0.36 cm3/g

EMOSOO_clean

Zn5(PO4)4 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(2), one O(6), and one O(7) atom to form ZnO4 tetrahedra that share a cornercorner with one Zn(1)O4 tetrahedra, a cornercorner with one Zn(2)O4 tetrahedra, 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 Zn(1)-O(1) bond length is 1.90 Å. The Zn(1)-O(2) bond length is 1.99 Å. The Zn(1)-O(6) bond length is 1.96 Å. The Zn(1)-O(7) bond length is 2.00 Å. In the second Zn site, Zn(2) is bonded to one O(2), one O(4), one O(5), and one O(9) atom to form ZnO4 tetrahedra that share a cornercorner with one Zn(1)O4 tetrahedra, a cornercorner with one Zn(2)O4 tetrahedra, 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 Zn(2)-O(2) bond length is 1.98 Å. The Zn(2)-O(4) bond length is 1.91 Å. The Zn(2)-O(5) bond length is 1.94 Å. The Zn(2)-O(9) bond length is 1.98 Å. In the third Zn site, Zn(3) is bonded to one O(10), one O(8), and two equivalent O(3) atoms to form ZnO4 tetrahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The Zn(3)-O(10) bond length is 1.94 Å. The Zn(3)-O(8) bond length is 1.96 Å. Both Zn(3)-O(3) bond lengths are 1.92 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 Zn(3)O4 tetrahedra, corners with two equivalent Zn(1)O4 tetrahedra, and corners with two equivalent Zn(2)O4 tetrahedra. The P(1)-O(1) bond length is 1.52 Å. The P(1)-O(2) bond length is 1.57 Å. The P(1)-O(3) bond length is 1.51 Å. The P(1)-O(4) bond length is 1.53 Å. In the second P site, P(2) is bonded to one O(7), one O(8), and two equivalent O(5) atoms to form PO4 tetrahedra that share a cornercorner with one Zn(3)O4 tetrahedra, corners with two equivalent Zn(1)O4 tetrahedra, and corners with two equivalent Zn(2)O4 tetrahedra. The P(2)-O(7) bond length is 1.58 Å. The P(2)-O(8) bond length is 1.50 Å. Both P(2)-O(5) bond lengths are 1.53 Å. In the third P site, P(3) is bonded to one O(10), one O(9), and two equivalent O(6) atoms to form PO4 tetrahedra that share a cornercorner with one Zn(3)O4 tetrahedra, corners with two equivalent Zn(1)O4 tetrahedra, and corners with two equivalent Zn(2)O4 tetrahedra. The P(3)-O(10) bond length is 1.51 Å. The P(3)-O(9) bond length is 1.58 Å. Both P(3)-O(6) bond lengths are 1.53 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zn(1) and one P(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Zn(1), one Zn(2), and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Zn(3) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(2) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(2) 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(3) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to two equivalent Zn(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Zn(3) and one P(2) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to two equivalent Zn(2) and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Zn(3) and one P(3) atom. Linkers: 16 [O]P([O])([O])=O. Metal clusters: 20 [Zn]. The MOF has largest included sphere 4.08 A, density 2.58 g/cm3, surface area 2331.16 m2/g, accessible volume 0.14 cm3/g

RIBDEN_clean

CoH3(C3O2)3 crystallizes in the orthorhombic C222_1 space group. Co(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms. The Co(1)-O(1) bond length is 2.06 Å. The Co(1)-O(2) bond length is 2.12 Å. The Co(1)-O(3) bond length is 2.12 Å. The Co(1)-O(5) bond length is 1.98 Å. There is one shorter (2.07 Å) and one longer (2.31 Å) Co(1)-O(4) bond length. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(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 1.27 Å. The C(1)-O(2) bond length is 1.26 Å. In the second C site, C(2) is bonded in a bent 120 degrees geometry to one C(5), one O(3), and one O(4) atom. The C(2)-C(5) bond length is 1.50 Å. The C(2)-O(3) bond length is 1.25 Å. The C(2)-O(4) bond length is 1.25 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(4), one C(8), and one H(1) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-C(8) bond length is 1.39 Å. The C(3)-H(1) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(9) atom. The C(4)-C(9) bond length is 1.39 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(10), one C(2), and one C(6) atom. The C(5)-C(10) bond length is 1.40 Å. The C(5)-C(6) bond length is 1.37 Å. In the sixth C site, C(6) is bonded in a single-bond geometry to one C(11), one C(5), and one H(2) atom. The C(6)-C(11) bond length is 1.39 Å. The C(6)-H(2) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(8) and two equivalent O(5) atoms. The C(7)-C(8) bond length is 1.49 Å. Both C(7)-O(5) bond lengths are 1.26 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(7) and two equivalent C(3) atoms. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to two equivalent C(4) 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 two equivalent C(5) and one H(4) atom. The C(10)-H(4) bond length is 0.95 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(12) and two equivalent C(6) atoms. The C(11)-C(12) bond length is 1.50 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(11) and two equivalent O(6) atoms. Both C(12)-O(6) bond lengths are 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(6) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(9) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(10) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in an L-shaped geometry to one Co(1) and one C(1) atom. In the second O site, O(2) is bonded in an L-shaped geometry to one Co(1) and one C(1) atom. In the third O site, O(3) is bonded in an L-shaped geometry to one Co(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to two equivalent Co(1) and one C(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Co(1) and one C(7) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one C(12) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 2 [C]1O[Co]23(O1)O[C]O[Co]1(O[C]O1)(O[C]O2)O[C]O3. RCSR code: gra. The MOF has largest included sphere 6.09 A, density 0.93 g/cm3, surface area 3817.96 m2/g, accessible volume 0.63 cm3/g

YUKVAC_clean

FeH3(CO2)3 crystallizes in the orthorhombic Pnna space group. Fe(1) is bonded in an octahedral geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Both Fe(1)-O(1) bond lengths are 2.13 Å. Both Fe(1)-O(2) bond lengths are 2.11 Å. Both Fe(1)-O(3) bond lengths are 2.13 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one H(1), one O(2), and one O(3) atom. The C(1)-H(1) bond length is 0.93 Å. The C(1)-O(2) bond length is 1.24 Å. The C(1)-O(3) bond length is 1.24 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one H(2) and two equivalent O(1) atoms. The C(2)-H(2) bond length is 0.93 Å. Both C(2)-O(1) bond lengths are 1.24 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Fe(1) and one C(2) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one C(1) atom. Linkers: 12 [O]C=O. Metal clusters: 4 [Fe]. The MOF has largest included sphere 4.29 A, density 1.42 g/cm3, surface area 3837.74 m2/g, accessible volume 0.26 cm3/g

COQGAS_clean

ZnC19H13(NO2)2(CH)2C2O 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, eight dimethyl ether molecules, and four ZnC19H13(NO2)2 clusters. In each ZnC19H13(NO2)2 cluster, Zn(1) is bonded in a 5-coordinate geometry to one N(1), one O(2), one O(3), one O(4), and one O(5) atom. The Zn(1)-N(1) bond length is 2.04 Å. The Zn(1)-O(2) bond length is 2.01 Å. The Zn(1)-O(3) bond length is 2.30 Å. The Zn(1)-O(4) bond length is 2.00 Å. The Zn(1)-O(5) bond length is 1.96 Å. There are nineteen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(7) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-C(6) bond length is 1.39 Å. The C(1)-C(7) bond length is 1.48 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1) and one H(1) atom. The C(2)-H(1) bond length is 0.95 Å. In the third C site, C(6) is bonded in a distorted single-bond geometry to one C(1) and one H(4) atom. The C(6)-H(4) bond length is 0.95 Å. In the fourth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(2), and one O(3) atom. The C(7)-O(2) bond length is 1.29 Å. The C(7)-O(3) bond length is 1.25 Å. In the fifth 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 1.38 Å. The C(9)-H(5) bond length is 0.95 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(6) atom. The C(10)-C(11) bond length is 1.40 Å. The C(10)-H(6) bond length is 0.95 Å. In the seventh C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(4), and one O(5) atom. The C(14)-C(11) bond length is 1.50 Å. The C(14)-O(4) bond length is 1.27 Å. The C(14)-O(5) bond length is 1.25 Å. In the eighth C site, C(15) is bonded in a distorted trigonal planar geometry to one C(16), one N(1), and one H(9) atom. The C(15)-C(16) bond length is 1.36 Å. The C(15)-N(1) bond length is 1.34 Å. The C(15)-H(9) bond length is 0.95 Å. In the ninth C site, C(16) is bonded in a single-bond geometry to one C(15), one C(17), and one H(10) atom. The C(16)-C(17) bond length is 1.39 Å. The C(16)-H(10) bond length is 0.95 Å. In the tenth 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 1.38 Å. The C(17)-C(20) bond length is 1.49 Å. In the eleventh C site, C(18) is bonded in a distorted single-bond geometry to one C(17) and one H(11) atom. The C(18)-H(11) bond length is 0.95 Å. In the twelfth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(12) atom. The C(19)-N(1) bond length is 1.36 Å. The C(19)-H(12) bond length is 0.95 Å. In the thirteenth C site, C(20) is bonded in a distorted bent 120 degrees geometry to one C(17), one N(2), and one H(13) atom. The C(20)-N(2) bond length is 1.26 Å. The C(20)-H(13) bond length is 0.95 Å. In the fourteenth C site, C(21) is bonded in a distorted trigonal planar geometry to one C(22), one C(23), and one N(2) atom. The C(21)-C(22) bond length is 1.42 Å. The C(21)-C(23) bond length is 1.38 Å. The C(21)-N(2) bond length is 1.42 Å. In the fifteenth C site, C(22) is bonded in a distorted single-bond geometry to one C(21) and one H(14,15) atom. The C(22)-H(14,15) bond length is 0.95 Å. In the sixteenth C site, C(23) is bonded in a distorted single-bond geometry to one C(21) and one H(14,15) atom. The C(23)-H(14,15) bond length is 0.95 Å. In the seventeenth C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(14) atom. The C(11)-C(12) bond length is 1.39 Å. In the eighteenth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(11), one C(13), and one H(7) atom. The C(12)-C(13) bond length is 1.39 Å. The C(12)-H(7) bond length is 0.95 Å. In the nineteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(12) and one H(8) atom. The C(13)-H(8) bond length is 0.95 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(1), one C(15), and one C(19) atom. In the second N site, N(2) is bonded in a bent 120 degrees geometry to one C(20) and one C(21) atom. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(12) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(13) 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(10) is bonded in a single-bond geometry to one C(16) atom. In the ninth H site, H(11) is bonded in a single-bond geometry to one C(18) atom. In the tenth H site, H(12) is bonded in a single-bond geometry to one C(19) atom. In the eleventh H site, H(13) is bonded in a single-bond geometry to one C(20) atom. In the twelfth H site, H(14,15) is bonded in a single-bond geometry to one C(22) atom. There are four inequivalent O sites. In the first O site, O(2) is bonded in an L-shaped geometry to one Zn(1) and one C(7) atom. In the second O site, O(3) is bonded in a distorted single-bond geometry to one Zn(1) and one C(7) atom. In the third O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(14) atom. In the fourth O site, O(5) is bonded in a bent 150 degrees geometry to one Zn(1) and one C(14) atom. Linkers: 5 C(=N/c1ccc(/N=C/c2ccncc2)cc1)\c1ccncc1 ,8 [O]C(=O)c1ccc(Oc2ccc(C([O])=O)cc2)cc1. Metal clusters: 4 [C]1O[Zn]2(O1)O[C]O[Zn]1(O[C]O1)O[C]O2. RCSR code: sql. The MOF has largest included sphere 7.52 A, density 1.14 g/cm3, surface area 4676.12 m2/g, accessible volume 0.37 cm3/g

HAJLOU_clean

FeC22H28(N5S)2 crystallizes in the trigonal R-3 space group. Fe(1) is bonded in an octahedral geometry to two equivalent N(1), two equivalent N(2), and two equivalent N(4) atoms. Both Fe(1)-N(1) bond lengths are 2.09 Å. Both Fe(1)-N(2) bond lengths are 2.26 Å. Both Fe(1)-N(4) bond lengths are 2.39 Å. There are eleven inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one N(1) and one S(1) atom. The C(1)-N(1) bond length is 1.17 Å. The C(1)-S(1) bond length is 1.63 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one N(2) atom. The C(2)-C(3) bond length is 1.42 Å. The C(2)-C(5) bond length is 1.49 Å. The C(2)-N(2) bond length is 1.34 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(6), and one N(3) atom. The C(4)-C(6) bond length is 1.48 Å. The C(4)-N(3) bond length is 1.35 Å. In the fifth C site, C(5) is bonded in a trigonal non-coplanar geometry to one C(2); one H(4); and two equivalent H(2,3) atoms. The C(5)-H(4) bond length is 0.98 Å. Both C(5)-H(2,3) bond lengths are 0.98 Å. In the sixth C site, C(6) is bonded in a trigonal non-coplanar geometry to one C(4); one H(7); and two equivalent H(5,6) atoms. The C(6)-H(7) bond length is 0.98 Å. Both C(6)-H(5,6) bond lengths are 0.98 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(10), one C(8), and one N(5) atom. The C(7)-C(10) bond length is 1.49 Å. The C(7)-C(8) bond length is 1.38 Å. The C(7)-N(5) bond length is 1.35 Å. In the eighth 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 1.42 Å. In the ninth C site, C(10) is bonded in a trigonal non-coplanar geometry to one C(7); one H(10); and two equivalent H(8,9) atoms. The C(10)-H(10) bond length is 0.98 Å. Both C(10)-H(8,9) bond lengths are 0.98 Å. In the tenth C site, C(11) is bonded in a trigonal non-coplanar geometry to one C(9); one H(13); and two equivalent H(11,12) atoms. The C(11)-C(9) bond length is 1.49 Å. The C(11)-H(13) bond length is 0.98 Å. Both C(11)-H(11,12) bond lengths are 0.98 Å. In the eleventh C site, C(9) is bonded in a distorted single-bond geometry to one C(11), one C(8), and one N(4) atom. The C(9)-N(4) bond length is 1.35 Å. There are five inequivalent N sites. In the first N site, N(1) is bonded in a distorted linear geometry to one Fe(1) and one C(1) atom. In the second N site, N(2) is bonded in a 3-coordinate geometry to one Fe(1), one C(2), and one N(3) atom. The N(2)-N(3) bond length is 1.36 Å. In the third N site, N(3) is bonded in a 2-coordinate geometry to one C(4), one N(2), and one H(1) atom. The N(3)-H(1) bond length is 0.88 Å. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Fe(1), one C(9), and one N(5) atom. The N(4)-N(5) bond length is 1.36 Å. In the fifth N site, N(5) is bonded in a 1-coordinate geometry to one C(7), one N(4), and one H(14) atom. The N(5)-H(14) bond length is 0.88 Å. There are ten inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(3) atom. In the second H site, H(2,3) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(5,6) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(6) atom. In the sixth H site, H(8,9) is bonded in a single-bond geometry to one C(10) atom. In the seventh H site, H(10) is bonded in a single-bond geometry to one C(10) atom. In the eighth H site, H(11,12) 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 C(11) atom. In the tenth H site, H(14) is bonded in a single-bond geometry to one N(5) atom. S(1) is bonded in a single-bond geometry to one C(1) atom. Linkers: 6 Cc1n[nH]c(C)c1-c1c(C)n[nH]c1C. Metal clusters: 3 [Fe]. The MOF has largest included sphere 5.89 A, density 1.36 g/cm3, surface area 4576.97 m2/g, accessible volume 0.24 cm3/g

EQERAU_clean

Mg2C21PH13O8 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(1), one O(3), one O(4), one O(7), and one O(8) atom to form MgO5 square pyramids that share corners with two equivalent Mg(2)O5 square pyramids and a cornercorner with one P(1)C3O tetrahedra. The Mg(1)-O(1) bond length is 2.07 Å. The Mg(1)-O(3) bond length is 2.10 Å. The Mg(1)-O(4) bond length is 2.06 Å. The Mg(1)-O(7) bond length is 2.07 Å. The Mg(1)-O(8) bond length is 2.03 Å. In the second Mg site, Mg(2) is bonded to one O(2), one O(5), one O(6), and two equivalent O(8) atoms to form a mixture of edge and corner-sharing MgO5 square pyramids. The Mg(2)-O(2) bond length is 2.08 Å. The Mg(2)-O(5) bond length is 2.09 Å. The Mg(2)-O(6) bond length is 2.07 Å. There is one shorter (2.06 Å) and one longer (2.07 Å) Mg(2)-O(8) bond length. 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(6), and one P(1) atom. The C(1)-C(2) bond length is 1.37 Å. The C(1)-C(6) bond length is 1.40 Å. The C(1)-P(1) bond length is 1.81 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1) and one H(2) atom. The C(2)-H(2) bond length is 0.95 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(4) and one H(3) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-H(3) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(7) atom. The C(4)-C(5) bond length is 1.37 Å. The C(4)-C(7) bond length is 1.51 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 H(4) atom. The C(5)-C(6) bond length is 1.38 Å. The C(5)-H(4) bond length is 0.95 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(1), one C(5), and one H(5) atom. The C(6)-H(5) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(2), and one O(3) atom. The C(7)-O(2) bond length is 1.24 Å. The C(7)-O(3) bond length is 1.27 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(13), one C(9), and one P(1) atom. The C(8)-C(13) bond length is 1.39 Å. The C(8)-C(9) bond length is 1.38 Å. The C(8)-P(1) bond length is 1.80 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(10), one C(8), and one H(6) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-H(6) bond length is 0.95 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(7) atom. The C(10)-C(11) bond length is 1.36 Å. The C(10)-H(7) bond length is 0.95 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(14) atom. The C(11)-C(12) bond length is 1.38 Å. The C(11)-C(14) bond length is 1.53 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(11) and one H(8) atom. The C(12)-H(8) bond length is 0.95 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(8) and one H(9) atom. The C(13)-H(9) 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(11), one O(4), and one O(5) atom. The C(14)-O(4) bond length is 1.26 Å. The C(14)-O(5) bond length is 1.24 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(16), one C(20), and one P(1) atom. The C(15)-C(16) bond length is 1.38 Å. The C(15)-C(20) bond length is 1.40 Å. The C(15)-P(1) bond length is 1.81 Å. In the sixteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(15), one C(17), and one H(10) atom. The C(16)-C(17) bond length is 1.38 Å. The C(16)-H(10) bond length is 0.95 Å. In the seventeenth C site, C(17) is bonded in a distorted trigonal planar geometry to one C(16), one C(18), and one H(11) atom. The C(17)-C(18) bond length is 1.39 Å. The C(17)-H(11) bond length is 0.95 Å. In the eighteenth C site, C(18) is bonded in a trigonal planar geometry to one C(17), one C(19), and one C(21) atom. The C(18)-C(19) bond length is 1.39 Å. The C(18)-C(21) bond length is 1.51 Å. In the nineteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(18) and one H(12) atom. The C(19)-H(12) bond length is 0.95 Å. In the twentieth C site, C(20) is bonded in a distorted single-bond geometry to one C(15) and one H(13) atom. The C(20)-H(13) bond length is 0.95 Å. In the twenty-first C site, C(21) is bonded in a distorted bent 120 degrees geometry to one C(18), one O(6), and one O(7) atom. The C(21)-O(6) bond length is 1.26 Å. The C(21)-O(7) bond length is 1.25 Å. P(1) is bonded to one C(1), one C(15), one C(8), and one O(1) atom to form PC3O tetrahedra that share a cornercorner with one Mg(1)O5 square pyramid. The P(1)-O(1) bond length is 1.49 Å. There are thirteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(8) atom. The H(1)-O(8) bond length is 1.00 Å. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(6) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(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(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(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(19) atom. In the thirteenth H site, H(13) 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 150 degrees geometry to one Mg(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Mg(2) and one C(7) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Mg(1) and one C(7) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Mg(1) and one C(14) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Mg(2) and one C(14) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Mg(2) and one C(21) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Mg(1) and one C(21) atom. In the eighth O site, O(8) is bonded to one Mg(1), two equivalent Mg(2), and one H(1) atom to form distorted edge-sharing OMg3H tetrahedra. Linkers: 4 [O]C(=O)c1ccc(P(=O)(c2ccc(C([O])=O)cc2)c2ccc(C([O])=O)cc2)cc1. Metal clusters: 2 O=[C]O[Mg].O=[C]O[Mg].O=[C]O[Mg]O.O=[C]O[Mg]O.[O].[O].[O][C]=O.[O][C]=O. RCSR code: flu. The MOF has largest included sphere 8.66 A, density 0.83 g/cm3, surface area 4497.22 m2/g, accessible volume 0.67 cm3/g

IZIHAC_clean

Sm3C43H19O18(CH)2 crystallizes in the tetragonal I-42d space group. The structure consists of sixteen 02329_fluka molecules inside a Sm3C43H19O18 framework. In the Sm3C43H19O18 framework, there are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), one O(7), and one O(8) atom. The Sm(1)-O(1) bond length is 2.36 Å. The Sm(1)-O(2) bond length is 2.37 Å. The Sm(1)-O(3) bond length is 2.93 Å. The Sm(1)-O(5) bond length is 2.38 Å. The Sm(1)-O(6) bond length is 2.51 Å. The Sm(1)-O(7) bond length is 2.45 Å. The Sm(1)-O(8) bond length is 2.33 Å. In the second Sm site, Sm(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(4), and two equivalent O(9) atoms. Both Sm(2)-O(1) bond lengths are 2.77 Å. Both Sm(2)-O(3) bond lengths are 2.35 Å. Both Sm(2)-O(4) bond lengths are 2.37 Å. Both Sm(2)-O(9) bond lengths are 2.49 Å. There are twenty-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(2), and one O(3) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(2) bond length is 1.25 Å. The C(1)-O(3) bond length is 1.27 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(8) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-C(8) bond length is 1.34 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.38 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(6) atom. The C(4)-C(5) bond length is 1.52 Å. The C(4)-C(6) bond length is 1.39 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(4), and one O(5) atom. The C(5)-O(4) bond length is 1.25 Å. The C(5)-O(5) bond length is 1.24 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(4), one C(7), and one C(9) atom. The C(6)-C(7) bond length is 1.39 Å. The C(6)-C(9) bond length is 1.50 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(6) and one H(2) atom. The C(7)-H(2) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(2) 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 trigonal planar geometry to one C(10), one C(21), and one C(6) atom. The C(9)-C(10) bond length is 1.42 Å. The C(9)-C(21) bond length is 1.40 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(11), one C(9), and one H(4) atom. The C(10)-C(11) bond length is 1.38 Å. The C(10)-H(4) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(19) atom. The C(11)-C(12) bond length is 1.48 Å. The C(11)-C(19) bond length is 1.38 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(18) atom. The C(12)-C(13) bond length is 1.38 Å. The C(12)-C(18) bond length is 1.41 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(22) atom. The C(13)-C(14) bond length is 1.39 Å. The C(13)-C(22) bond length is 1.52 Å. In the fourteenth C site, C(14) is bonded in a single-bond geometry to one C(13), one C(15), and one H(5) atom. The C(14)-C(15) bond length is 1.37 Å. The C(14)-H(5) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(14), one C(16), and one C(17) atom. The C(15)-C(16) bond length is 1.52 Å. The C(15)-C(17) bond length is 1.38 Å. In the sixteenth C site, C(16) is bonded in a bent 120 degrees geometry to one C(15), one O(6), and one O(7) atom. The C(16)-O(6) bond length is 1.27 Å. The C(16)-O(7) bond length is 1.23 Å. In the seventeenth C site, C(17) is bonded in a distorted single-bond geometry to one C(15) 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 single-bond geometry to one C(12) and one H(7) atom. The C(18)-H(7) bond length is 0.93 Å. In the nineteenth C site, C(19) is bonded in a distorted single-bond geometry to one C(11) and one H(8) atom. The C(19)-H(8) bond length is 0.93 Å. In the twentieth C site, C(21) is bonded in a single-bond geometry to one C(9) and one H(10) atom. The C(21)-H(10) bond length is 0.93 Å. In the twenty-first C site, C(22) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(1), and one O(9) atom. The C(22)-O(1) bond length is 1.26 Å. The C(22)-O(9) bond length is 1.23 Å. In the twenty-second C site, C(23) is bonded in a trigonal planar geometry to one H(11) and two equivalent O(8) atoms. The C(23)-H(11) bond length is 0.93 Å. Both C(23)-O(8) bond lengths are 1.20 Å. 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(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(10) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(14) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(17) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(18) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(19) atom. In the ninth H site, H(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(23) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Sm(1), one Sm(2), and one C(22) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Sm(1) and one C(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Sm(1), one Sm(2), and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Sm(2) and one C(5) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Sm(1) and one C(5) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Sm(1) and one C(16) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one Sm(1) and one C(16) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Sm(1) and one C(23) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Sm(2) and one C(22) atom. Linkers: 16 [O]C(=O)c1ccc(-c2cccc(-c3ccc(C([O])=O)cc3C([O])=O)c2)c(C([O])=O)c1. Metal clusters: 24 [Sm]. The MOF has largest included sphere 7.32 A, density 1.32 g/cm3, surface area 3107.34 m2/g, accessible volume 0.39 cm3/g

KIYQEQ_clean

ZnC6NH2O4CH crystallizes in the monoclinic P2_1/c space group. The structure consists of eight 02329_fluka molecules inside a ZnC6NH2O4 framework. In the ZnC6NH2O4 framework, there are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one N(1), one O(1), one O(4), one O(5), and one O(8) atom to form corner-sharing ZnNO4 trigonal bipyramids. The Zn(1)-N(1) bond length is 2.12 Å. The Zn(1)-O(1) bond length is 2.09 Å. The Zn(1)-O(4) bond length is 2.21 Å. The Zn(1)-O(5) bond length is 2.05 Å. The Zn(1)-O(8) bond length is 1.93 Å. In the second Zn site, Zn(2) is bonded to one N(2), one O(2), one O(3), one O(5), and one O(7) atom to form corner-sharing ZnNO4 square pyramids. The Zn(2)-N(2) bond length is 2.13 Å. The Zn(2)-O(2) bond length is 2.13 Å. The Zn(2)-O(3) bond length is 2.25 Å. The Zn(2)-O(5) bond length is 2.10 Å. The Zn(2)-O(7) bond length is 1.98 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one N(1) atom. The C(1)-N(1) bond length is 1.35 Å. In the second C site, C(3) is bonded in a distorted single-bond geometry to one C(4) and one H(2) atom. The C(3)-C(4) bond length is 1.36 Å. The C(3)-H(2) bond length is 0.93 Å. In the third C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(6) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-C(6) bond length is 1.49 Å. In the fourth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(4), one N(1), and one H(3) atom. The C(5)-N(1) bond length is 1.34 Å. The C(5)-H(3) bond length is 0.93 Å. In the fifth C site, C(6) is bonded in a bent 120 degrees geometry to one C(4), one O(3), and one O(4) atom. The C(6)-O(3) bond length is 1.23 Å. The C(6)-O(4) bond length is 1.25 Å. In the sixth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(7)-O(1) bond length is 1.27 Å. The C(7)-O(2) bond length is 1.22 Å. In the seventh C site, C(8) is bonded in a distorted single-bond geometry to one N(2) atom. The C(8)-N(2) bond length is 1.35 Å. In the eighth C site, C(10) is bonded in a distorted single-bond geometry to one C(11) and one H(5) atom. The C(10)-C(11) bond length is 1.40 Å. The C(10)-H(5) bond length is 0.93 Å. In the ninth C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(13) atom. The C(11)-C(12) bond length is 1.38 Å. The C(11)-C(13) bond length is 1.49 Å. In the tenth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(11), one N(2), and one H(6) atom. The C(12)-N(2) bond length is 1.37 Å. The C(12)-H(6) bond length is 0.93 Å. In the eleventh C site, C(13) is bonded in a bent 120 degrees geometry to one C(11), one O(7), and one O(8) atom. The C(13)-O(7) bond length is 1.25 Å. The C(13)-O(8) bond length is 1.30 Å. In the twelfth C site, C(14) is bonded in a distorted bent 120 degrees geometry to 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 1.25 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(1), one C(1), and one C(5) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Zn(2), one C(12), and one C(8) atom. There are four inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(5) is bonded in a single-bond geometry to one C(10) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(12) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(7) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(2) 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(6) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Zn(1) and one C(6) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Zn(1), one Zn(2), and one C(14) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one C(14) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one C(13) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(13) atom. Linkers: 8 [O]C(=O)c1ccc(C([O])=O)nc1. Metal clusters: 8 [Zn]. The MOF has largest included sphere 5.83 A, density 1.25 g/cm3, surface area 3490.80 m2/g, accessible volume 0.37 cm3/g

KALFEK_clean

Ni2C22N4H16O9(C4H3)4(CH)2 crystallizes in the orthorhombic Fdd2 space group. The structure consists of sixteen 02329_fluka molecules and thirty-two isobutylene molecules inside a Ni2C22N4H16O9 framework. In the Ni2C22N4H16O9 framework, Ni(1) is bonded to one N(1), one N(2), one O(1), one O(2), one O(4), and one O(5) atom to form corner-sharing NiN2O4 octahedra. The corner-sharing octahedral tilt angles are 67°. The Ni(1)-N(1) bond length is 2.09 Å. The Ni(1)-N(2) bond length is 2.09 Å. The Ni(1)-O(1) bond length is 2.05 Å. The Ni(1)-O(2) bond length is 2.08 Å. The Ni(1)-O(4) bond length is 2.05 Å. The Ni(1)-O(5) bond length is 2.11 Å. There are eleven inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(2) atom. The C(1)-N(1) bond length is 1.34 Å. The C(1)-H(2) bond length is 0.94 Å. In the second C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(5) atom. The C(5)-N(1) bond length is 1.34 Å. The C(5)-H(5) bond length is 0.94 Å. In the third C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(9) atom. The C(10)-N(2) bond length is 1.32 Å. The C(10)-H(9) bond length is 0.94 Å. In the fourth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(10) atom. The C(11)-N(2) bond length is 1.32 Å. The C(11)-H(10) bond length is 0.94 Å. In the fifth C site, C(13) is bonded in a trigonal planar geometry to one C(14), one C(18), and one C(19) atom. The C(13)-C(14) bond length is 1.39 Å. The C(13)-C(18) bond length is 1.40 Å. The C(13)-C(19) bond length is 1.50 Å. In the sixth C site, C(14) is bonded in a distorted single-bond geometry to one C(13) and one H(12) atom. The C(14)-H(12) bond length is 0.94 Å. In the seventh C site, C(16) is bonded in a single-bond geometry to one C(17) and one H(14) atom. The C(16)-C(17) bond length is 1.39 Å. The C(16)-H(14) bond length is 0.94 Å. In the eighth C site, C(17) is bonded in a trigonal planar geometry to one C(16), one C(18), and one C(20) atom. The C(17)-C(18) bond length is 1.39 Å. The C(17)-C(20) bond length is 1.50 Å. In the ninth C site, C(18) is bonded in a distorted single-bond geometry to one C(13), one C(17), and one H(15) atom. The C(18)-H(15) bond length is 0.94 Å. In the tenth C site, C(19) is bonded in a bent 120 degrees geometry to one C(13), one O(1), and one O(2) atom. The C(19)-O(1) bond length is 1.26 Å. The C(19)-O(2) bond length is 1.26 Å. In the eleventh C site, C(20) is bonded in a distorted bent 120 degrees geometry to one C(17), one O(3), and one O(4) atom. The C(20)-O(3) bond length is 1.26 Å. The C(20)-O(4) bond length is 1.24 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Ni(1), one C(1), and one C(5) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Ni(1), one C(10), and one C(11) atom. There are eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(5) atom. The H(1)-O(5) bond length is 0.80 Å. In the second H site, H(2) is bonded in a single-bond geometry to one C(1) atom. In the third H site, H(5) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(9) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(10) is bonded in a single-bond geometry to one C(11) atom. In the sixth H site, H(12) is bonded in a single-bond geometry to one C(14) atom. In the seventh H site, H(14) is bonded in a single-bond geometry to one C(16) atom. In the eighth H site, H(15) is bonded in a single-bond geometry to one C(18) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one C(19) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ni(1) and one C(19) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(20) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Ni(1) and one C(20) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to two equivalent Ni(1) and two equivalent H(1) atoms. Linkers: 8 c1cc([C@H]2[C@H](c3ccncc3)[C@@H](c3ccncc3)[C@@H]2c2ccncc2)ccn1 ,16 [O]C(=O)c1cccc(C([O])=O)c1. Metal clusters: 8 O.O=[C]O[Ni]1O[C]O[Ni](O[C]=O)O[C]O1. The MOF has largest included sphere 6.52 A, density 0.94 g/cm3, surface area 4412.42 m2/g, accessible volume 0.64 cm3/g

PELRIJ_clean

CuC16H8(NO3)2(CH)4 is Indium-derived structured and crystallizes in the cubic Pn-3n space group. The structure is zero-dimensional and consists of ninety-six 02329_fluka molecules and twelve CuC16H8(NO3)2 clusters. In each CuC16H8(NO3)2 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 1.88 Å. Both Cu(1)-O(2) bond lengths are 1.97 Å. There are eight inequivalent C sites. In the first C site, C(9) is bonded in a distorted single-bond geometry to one C(8) atom. The C(9)-C(8) bond length is 1.44 Å. In the second C site, C(1) is bonded in a distorted bent 150 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.52 Å. The C(1)-O(1) bond length is 1.20 Å. The C(1)-O(2) bond length is 1.23 Å. In the third C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(7) bond length is 1.39 Å. In the fourth C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(2) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-H(2) bond length is 0.95 Å. In the fifth C site, C(5) is bonded in a single-bond geometry to one C(4) and one N(1) atom. The C(5)-C(4) bond length is 1.39 Å. The C(5)-N(1) bond length is 1.36 Å. In the sixth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(3), one C(5), and one H(3) atom. The C(4)-H(3) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(2) and one H(5) atom. The C(7)-H(5) bond length is 0.95 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(9), one N(1), and one O(3) atom. The C(8)-N(1) bond length is 1.30 Å. The C(8)-O(3) bond length is 1.22 Å. N(1) is bonded in a trigonal planar geometry to one C(5), one C(8), and one H(1) atom. The N(1)-H(1) bond length is 0.88 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(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(5) is bonded in a single-bond geometry to one C(7) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cu(1) and one C(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one C(8) atom. Linkers: 16 [O]C(=O)c1ccc(NC(=O)c2cc(C(=O)Nc3ccc(C([O])=O)cc3)cc(C(=O)Nc3ccc(C([O])=O)cc3)c2)cc1. Metal clusters: 12 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: pto. The MOF has largest included sphere 21.56 A, density 0.52 g/cm3, surface area 4164.69 m2/g, accessible volume 1.55 cm3/g

QUQGAL_clean

Li2C7NH3O4 crystallizes in the orthorhombic Pbcn space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(2), and one O(3) atom. The Li(1)-O(1) bond length is 1.96 Å. The Li(1)-O(2) bond length is 1.89 Å. The Li(1)-O(3) bond length is 1.98 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one N(1), one O(1), and two equivalent O(4) atoms. The Li(2)-N(1) bond length is 2.08 Å. The Li(2)-O(1) bond length is 1.91 Å. There is one shorter (1.90 Å) and one longer (1.94 Å) Li(2)-O(4) bond length. There are seven inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(1), and one O(2) atom. The C(1)-C(4) bond length is 1.52 Å. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(3), and one O(4) atom. The C(2)-C(3) bond length is 1.51 Å. The C(2)-O(3) bond length is 1.23 Å. The C(2)-O(4) bond length is 1.27 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(7) atom. The C(3)-C(6) bond length is 1.39 Å. The C(3)-C(7) bond length is 1.38 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(1), one C(5), and one N(1) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-N(1) bond length is 1.34 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one H(1) atom. The C(5)-H(1) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(3), one N(1), and one H(2) atom. 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 single-bond geometry to one C(3) and one H(3) atom. The C(7)-H(3) bond length is 0.93 Å. N(1) is bonded in a trigonal planar geometry to one Li(2), one C(4), and one C(6) atom. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one C(1) atom. In the third O site, O(4) is bonded in a distorted T-shaped geometry to two equivalent Li(2) and one C(2) atom. In the fourth O site, O(3) is bonded in a bent 120 degrees geometry to one Li(1) and one C(2) atom. Linkers: 8 [O]C(=O)c1ccc(C([O])=O)nc1. Metal clusters: 16 [Li]. The MOF has largest included sphere 5.25 A, density 0.95 g/cm3, surface area 4670.42 m2/g, accessible volume 0.53 cm3/g

AFIXES_clean

CoH6(C3N2)2 crystallizes in the monoclinic P2_1/c space group. There are five inequivalent Co sites. In the first Co site, Co(1) is bonded in a tetrahedral geometry to one N(1), one N(3), one N(4), and one N(5) atom. The Co(1)-N(1) bond length is 1.98 Å. The Co(1)-N(3) bond length is 1.97 Å. The Co(1)-N(4) bond length is 2.00 Å. The Co(1)-N(5) bond length is 1.97 Å. In the second Co site, Co(2) is bonded in a tetrahedral geometry to one N(14), one N(18), one N(6), and one N(7) atom. The Co(2)-N(14) bond length is 1.96 Å. The Co(2)-N(18) bond length is 1.96 Å. The Co(2)-N(6) bond length is 1.97 Å. The Co(2)-N(7) bond length is 1.97 Å. In the third Co site, Co(3) is bonded in a tetrahedral geometry to one N(10), one N(13), one N(8), and one N(9) atom. The Co(3)-N(10) bond length is 1.97 Å. The Co(3)-N(13) bond length is 1.95 Å. The Co(3)-N(8) bond length is 1.97 Å. The Co(3)-N(9) bond length is 1.98 Å. In the fourth Co site, Co(4) is bonded in a tetrahedral geometry to one N(11), one N(12), one N(17), and one N(2) atom. The Co(4)-N(11) bond length is 1.98 Å. The Co(4)-N(12) bond length is 1.97 Å. The Co(4)-N(17) bond length is 1.98 Å. The Co(4)-N(2) bond length is 1.97 Å. In the fifth Co site, Co(5) is bonded in a tetrahedral geometry to one N(15), one N(16), one N(19), and one N(20) atom. The Co(5)-N(15) bond length is 1.95 Å. The Co(5)-N(16) bond length is 1.97 Å. The Co(5)-N(19) bond length is 1.95 Å. The Co(5)-N(20) bond length is 1.95 Å. There are thirty inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(1) atom. The C(1)-N(1) bond length is 1.31 Å. The C(1)-N(2) bond length is 1.32 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(3), one N(4), and one H(2) atom. The C(2)-N(3) bond length is 1.32 Å. The C(2)-N(4) bond length is 1.33 Å. The C(2)-H(2) bond length is 0.93 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(3) atom. The C(3)-N(3) bond length is 1.35 Å. The C(3)-H(3) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one N(4) and one H(4) atom. The C(4)-N(4) bond length is 1.36 Å. The C(4)-H(4) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one N(5), one N(6), and one H(5) atom. The C(5)-N(5) bond length is 1.33 Å. The C(5)-N(6) bond length is 1.31 Å. The C(5)-H(5) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(6) atom. The C(6)-N(5) bond length is 1.34 Å. The C(6)-H(6) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(7) atom. The C(7)-N(6) bond length is 1.35 Å. The C(7)-H(7) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one N(7), one N(8), and one H(8) atom. The C(8)-N(7) bond length is 1.30 Å. The C(8)-N(8) bond length is 1.33 Å. The C(8)-H(8) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(10), one N(7), and one H(9) atom. The C(9)-C(10) bond length is 1.34 Å. The C(9)-N(7) bond length is 1.34 Å. The C(9)-H(9) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a 3-coordinate geometry to one C(9), one N(8), and one H(10) atom. The C(10)-N(8) bond length is 1.34 Å. The C(10)-H(10) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one N(18), one N(9), and one H(11) atom. The C(11)-N(18) bond length is 1.34 Å. The C(11)-N(9) bond length is 1.34 Å. The C(11)-H(11) 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(13), one N(18), and one H(12) atom. The C(12)-C(13) bond length is 1.35 Å. The C(12)-N(18) bond length is 1.38 Å. The C(12)-H(12) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(12), one N(9), and one H(13) atom. The C(13)-N(9) bond length is 1.37 Å. The C(13)-H(13) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one N(10), one N(11), and one H(14) atom. The C(14)-N(10) bond length is 1.34 Å. The C(14)-N(11) bond length is 1.29 Å. The C(14)-H(14) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a distorted trigonal planar geometry to one C(16), one N(11), and one H(15) atom. The C(15)-C(16) bond length is 1.34 Å. The C(15)-N(11) bond length is 1.36 Å. The C(15)-H(15) bond length is 0.93 Å. In the sixteenth C site, C(16) is bonded in a 3-coordinate geometry to one C(15), one N(10), and one H(16) atom. The C(16)-N(10) bond length is 1.35 Å. The C(16)-H(16) bond length is 0.93 Å. In the seventeenth C site, C(17) is bonded in a trigonal planar geometry to one N(12), one N(13), and one H(17) atom. The C(17)-N(12) bond length is 1.32 Å. The C(17)-N(13) bond length is 1.31 Å. The C(17)-H(17) bond length is 0.93 Å. In the eighteenth C site, C(18) is bonded in a trigonal planar geometry to one N(14), one N(15), and one H(18) atom. The C(18)-N(14) bond length is 1.32 Å. The C(18)-N(15) bond length is 1.31 Å. The C(18)-H(18) bond length is 0.93 Å. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one N(16), one N(17), and one H(19) atom. The C(19)-N(16) bond length is 1.30 Å. The C(19)-N(17) bond length is 1.32 Å. The C(19)-H(19) bond length is 0.93 Å. In the twentieth C site, C(20) is bonded in a trigonal planar geometry to one N(19), one N(20), and one H(20) atom. The C(20)-N(19) bond length is 1.32 Å. The C(20)-N(20) bond length is 1.31 Å. The C(20)-H(20) bond length is 0.93 Å. In the twenty-first C site, C(21) is bonded in a 3-coordinate geometry to one C(22), one N(1), and one H(21) atom. The C(21)-C(22) bond length is 1.35 Å. The C(21)-N(1) bond length is 1.39 Å. 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(21), one N(2), and one H(22) atom. The C(22)-N(2) bond length is 1.40 Å. The C(22)-H(22) bond length is 0.93 Å. In the twenty-third C site, C(23) is bonded in a 3-coordinate geometry to one C(24), one N(12), and one H(23) atom. The C(23)-C(24) bond length is 1.35 Å. The C(23)-N(12) bond length is 1.38 Å. The C(23)-H(23) bond length is 0.93 Å. In the twenty-fourth C site, C(24) is bonded in a 2-coordinate geometry to one C(23), one N(13), and one H(24) atom. The C(24)-N(13) bond length is 1.39 Å. The C(24)-H(24) bond length is 0.93 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(25) atom. The C(25)-C(26) bond length is 1.35 Å. The C(25)-N(14) bond length is 1.38 Å. The C(25)-H(25) bond length is 0.93 Å. In the twenty-sixth C site, C(26) is bonded in a 2-coordinate geometry to one C(25), one N(15), and one H(26) atom. The C(26)-N(15) bond length is 1.39 Å. The C(26)-H(26) bond length is 0.93 Å. In the twenty-seventh C site, C(27) is bonded in a distorted bent 120 degrees geometry to one N(17) and one H(27) atom. The C(27)-N(17) bond length is 1.38 Å. The C(27)-H(27) bond length is 0.93 Å. In the twenty-eighth C site, C(28) is bonded in a distorted bent 120 degrees geometry to one N(16) and one H(28) atom. The C(28)-N(16) bond length is 1.39 Å. The C(28)-H(28) bond length is 0.93 Å. In the twenty-ninth C site, C(29) is bonded in a distorted bent 120 degrees geometry to one N(20) and one H(29) atom. The C(29)-N(20) bond length is 1.36 Å. The C(29)-H(29) bond length is 0.93 Å. In the thirtieth C site, C(30) is bonded in a distorted bent 120 degrees geometry to one N(19) and one H(30) atom. The C(30)-N(19) bond length is 1.36 Å. The C(30)-H(30) bond length is 0.93 Å. There are twenty inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Co(1), one C(1), and one C(21) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Co(4), one C(1), and one C(22) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Co(1), one C(2), and one C(3) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Co(1), one C(2), and one C(4) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Co(1), one C(5), and one C(6) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Co(2), one C(5), and one C(7) atom. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one Co(2), one C(8), and one C(9) atom. In the eighth N site, N(8) is bonded in a trigonal planar geometry to one Co(3), one C(10), and one C(8) atom. In the ninth N site, N(9) is bonded in a trigonal planar geometry to one Co(3), one C(11), and one C(13) atom. In the tenth N site, N(10) is bonded in a trigonal planar geometry to one Co(3), one C(14), and one C(16) atom. In the eleventh N site, N(11) is bonded in a trigonal planar geometry to one Co(4), one C(14), and one C(15) atom. In the twelfth N site, N(12) is bonded in a trigonal planar geometry to one Co(4), one C(17), and one C(23) atom. In the thirteenth N site, N(13) is bonded in a trigonal planar geometry to one Co(3), one C(17), and one C(24) atom. In the fourteenth N site, N(14) is bonded in a distorted trigonal planar geometry to one Co(2), one C(18), and one C(25) atom. In the fifteenth N site, N(15) is bonded in a distorted trigonal planar geometry to one Co(5), one C(18), and one C(26) atom. In the sixteenth N site, N(16) is bonded in a distorted trigonal planar geometry to one Co(5), one C(19), and one C(28) atom. In the seventeenth N site, N(17) is bonded in a distorted trigonal planar geometry to one Co(4), one C(19), and one C(27) atom. In the eighteenth N site, N(18) is bonded in a distorted trigonal planar geometry to one Co(2), one C(11), and one C(12) atom. In the nineteenth N site, N(19) is bonded in a distorted trigonal planar geometry to one Co(5), one C(20), and one C(30) atom. In the twentieth N site, N(20) is bonded in a distorted trigonal planar geometry to one Co(5), one C(20), and one C(29) atom. There are thirty inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(5) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(6) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(7) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(8) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(9) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(10) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(11) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(12) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(13) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(14) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(15) atom. In the sixteenth H site, H(16) is bonded in a single-bond geometry to one C(16) atom. In the seventeenth H site, H(17) is bonded in a single-bond geometry to one C(17) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(18) atom. In the nineteenth H site, H(19) is bonded in a single-bond geometry to one C(19) atom. In the twentieth H site, H(20) is bonded in a single-bond geometry to one C(20) atom. In the twenty-first H site, H(21) is bonded in a single-bond geometry to one C(21) atom. In the twenty-second H site, H(22) is bonded in a single-bond geometry to one C(22) atom. In the twenty-third H site, H(23) is bonded in a single-bond geometry to one C(23) atom. In the twenty-fourth H site, H(24) is bonded in a single-bond geometry to one C(24) atom. In the twenty-fifth H site, H(25) is bonded in a single-bond geometry to one C(25) atom. In the twenty-sixth H site, H(26) is bonded in a single-bond geometry to one C(26) atom. In the twenty-seventh H site, H(27) is bonded in a single-bond geometry to one C(27) atom. In the twenty-eighth H site, H(28) is bonded in a single-bond geometry to one C(28) atom. In the twenty-ninth H site, H(29) is bonded in a single-bond geometry to one C(29) atom. In the thirtieth H site, H(30) is bonded in a single-bond geometry to one C(30) atom. Linkers: 37 C1=CN=C[N]1 ,3 [CH]1C=NC=N1. Metal clusters: 20 [Co]. The MOF has largest included sphere 6.44 A, density 1.13 g/cm3, surface area 4236.66 m2/g, accessible volume 0.52 cm3/g

CUMLUT_clean

CdH3(C3O2)3 crystallizes in the monoclinic P2_1/c space group. Cd(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(6), and two equivalent O(5) atoms. The Cd(1)-O(1) bond length is 2.56 Å. The Cd(1)-O(2) bond length is 2.40 Å. The Cd(1)-O(3) bond length is 2.35 Å. The Cd(1)-O(4) bond length is 2.49 Å. The Cd(1)-O(6) bond length is 2.28 Å. There is one shorter (2.30 Å) and one longer (2.76 Å) Cd(1)-O(5) bond length. 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 1.38 Å. The C(1)-C(7) bond length is 1.50 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(1) atom. The C(2)-C(3) bond length is 1.41 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(8) atom. The C(3)-C(4) bond length is 1.41 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 1.37 Å. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(9) atom. The C(5)-C(6) bond length is 1.38 Å. The C(5)-C(9) bond length is 1.54 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 1.23 Å. The C(7)-O(2) bond length is 1.26 Å. In the eighth C site, C(8) is bonded in a bent 120 degrees geometry to one C(3), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.23 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(5), one O(5), and one O(6) atom. The C(9)-O(5) bond length is 1.23 Å. The C(9)-O(6) bond length is 1.27 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in an L-shaped geometry to one Cd(1) and one C(7) atom. In the second O site, O(2) is bonded in an L-shaped geometry to one Cd(1) and one C(7) atom. In the third O site, O(3) is bonded in an L-shaped geometry to one Cd(1) and one C(8) atom. In the fourth O site, O(4) is bonded in a distorted L-shaped geometry to one Cd(1) and one C(8) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to two equivalent Cd(1) and one C(9) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one Cd(1) and one C(9) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 2 O=[C]O[Cd]12(O[C]O1)O[C]O[Cd]1(O[C]=O)(O[C]O1)O[C]O2. RCSR code: rtl. The MOF has largest included sphere 5.66 A, density 1.22 g/cm3, surface area 3343.67 m2/g, accessible volume 0.55 cm3/g

BUWMAJ_clean

Nd4C25H9(NO4)4(CH)3 crystallizes in the monoclinic C2 space group. The structure consists of six 02329_fluka molecules inside a Nd4C25H9(NO4)4 framework. In the Nd4C25H9(NO4)4 framework, there are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 5-coordinate geometry to one N(1), one O(1), one O(2), one O(3), and one O(7) atom. The Nd(1)-N(1) bond length is 2.58 Å. The Nd(1)-O(1) bond length is 2.52 Å. The Nd(1)-O(2) bond length is 2.41 Å. The Nd(1)-O(3) bond length is 2.51 Å. The Nd(1)-O(7) bond length is 2.41 Å. In the second Nd site, Nd(2) is bonded in a 5-coordinate geometry to one N(3), two equivalent O(4), and two equivalent O(5) atoms. The Nd(2)-N(3) bond length is 2.56 Å. Both Nd(2)-O(4) bond lengths are 2.42 Å. Both Nd(2)-O(5) bond lengths are 2.51 Å. In the third Nd site, Nd(3) is bonded in a 5-coordinate geometry to one N(2), two equivalent O(6), and two equivalent O(8) atoms. The Nd(3)-N(2) bond length is 2.58 Å. Both Nd(3)-O(6) bond lengths are 2.41 Å. Both Nd(3)-O(8) bond lengths are 2.52 Å. There are thirteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(13), one C(5), and one N(2) atom. The C(1)-C(13) bond length is 1.39 Å. The C(1)-C(5) bond length is 1.52 Å. The C(1)-N(2) bond length is 1.34 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(7), one C(8), and one N(1) atom. The C(2)-C(7) bond length is 1.51 Å. The C(2)-C(8) bond length is 1.38 Å. The C(2)-N(1) bond length is 1.35 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(12), one C(6), and one N(1) atom. The C(3)-C(12) bond length is 1.53 Å. The C(3)-C(6) bond length is 1.38 Å. The C(3)-N(1) bond length is 1.34 Å. In the fourth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(1), one O(2), and one O(8) atom. The C(5)-O(2) bond length is 1.26 Å. The C(5)-O(8) bond length is 1.27 Å. In the fifth C site, C(6) is bonded in a distorted single-bond geometry to one C(3) and one H(2) atom. The C(6)-H(2) bond length is 0.93 Å. In the sixth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(3), and one O(4) atom. The C(7)-O(3) bond length is 1.28 Å. The C(7)-O(4) bond length is 1.25 Å. In the seventh C site, C(8) is bonded in a distorted single-bond geometry to one C(2) and one H(3) atom. The C(8)-H(3) bond length is 0.93 Å. In the eighth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(5), and one O(7) atom. The C(9)-C(10) bond length is 1.52 Å. The C(9)-O(5) bond length is 1.27 Å. The C(9)-O(7) bond length is 1.27 Å. In the ninth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(11), one C(9), and one N(3) atom. The C(10)-C(11) bond length is 1.38 Å. The C(10)-N(3) bond length is 1.36 Å. In the tenth C site, C(11) is bonded in a distorted single-bond geometry to one C(10), one C(15), and one H(4) atom. The C(11)-C(15) bond length is 1.37 Å. The C(11)-H(4) bond length is 0.93 Å. In the eleventh C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(1), and one O(6) atom. The C(12)-O(1) bond length is 1.27 Å. The C(12)-O(6) bond length is 1.26 Å. In the twelfth C site, C(13) is bonded in a distorted single-bond geometry to one C(1) and one H(5) atom. The C(13)-H(5) bond length is 0.93 Å. In the thirteenth C site, C(15) is bonded in a distorted single-bond geometry to two equivalent C(11) and one H(7) atom. The C(15)-H(7) 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 Nd(1), one C(2), and one C(3) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Nd(3) and two equivalent C(1) atoms. In the third N site, N(3) is bonded in a trigonal planar geometry to one Nd(2) and two equivalent C(10) atoms. There are five inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(6) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(8) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(11) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(13) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(15) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Nd(1) and one C(12) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Nd(1) and one C(5) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Nd(1) and one C(7) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Nd(2) and one C(7) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Nd(2) and one C(9) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Nd(3) and one C(12) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Nd(1) and one C(9) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Nd(3) and one C(5) atom. Linkers: 8 [O]C(=O)c1cccc(C([O])=O)n1. Metal clusters: 8 [Nd]. The MOF has largest included sphere 5.15 A, density 1.21 g/cm3, surface area 3130.37 m2/g, accessible volume 0.47 cm3/g

AGOFEJ_clean

Cu6C99H85(NO)16CH3 is Indium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 02329_fluka molecules and four Cu6C99H85(NO)16 clusters. In each Cu6C99H85(NO)16 cluster, there are six inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one O(13), one O(14), one O(2), and one O(3) atom. The Cu(1)-O(13) bond length is 1.98 Å. The Cu(1)-O(14) bond length is 1.98 Å. The Cu(1)-O(2) bond length is 1.96 Å. The Cu(1)-O(3) bond length is 1.96 Å. In the second Cu site, Cu(2) is bonded in a distorted square co-planar geometry to one O(10), one O(6), one O(7), and one O(9) atom. The Cu(2)-O(10) bond length is 1.95 Å. The Cu(2)-O(6) bond length is 1.96 Å. The Cu(2)-O(7) bond length is 1.95 Å. The Cu(2)-O(9) bond length is 1.95 Å. In the third Cu site, Cu(3) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(12), one O(15), and one O(4) atom. The Cu(3)-O(1) bond length is 1.95 Å. The Cu(3)-O(12) bond length is 1.95 Å. The Cu(3)-O(15) bond length is 1.96 Å. The Cu(3)-O(4) bond length is 1.95 Å. In the fourth Cu site, Cu(4) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(16), one O(5), and one O(8) atom. The Cu(4)-O(11) bond length is 1.97 Å. The Cu(4)-O(16) bond length is 1.97 Å. The Cu(4)-O(5) bond length is 1.97 Å. The Cu(4)-O(8) bond length is 1.97 Å. In the fifth Cu site, Cu(5) is bonded in a tetrahedral geometry to one N(13), one N(16), one N(5), and one N(8) atom. The Cu(5)-N(13) bond length is 2.05 Å. The Cu(5)-N(16) bond length is 2.01 Å. The Cu(5)-N(5) bond length is 2.04 Å. The Cu(5)-N(8) bond length is 2.10 Å. In the sixth Cu site, Cu(6) is bonded in a tetrahedral geometry to one N(14), one N(15), one N(6), and one N(7) atom. The Cu(6)-N(14) bond length is 2.04 Å. The Cu(6)-N(15) bond length is 2.07 Å. The Cu(6)-N(6) bond length is 2.07 Å. The Cu(6)-N(7) bond length is 2.02 Å. There are ninety-nine inequivalent C sites. In the first C site, C(1) is bonded in a tetrahedral geometry to one N(1); one N(9); and two equivalent H(1,2) atoms. The C(1)-N(1) bond length is 1.45 Å. The C(1)-N(9) bond length is 1.45 Å. Both C(1)-H(1,2) bond lengths are 0.99 Å. In the second C site, C(2) is bonded in a tetrahedral geometry to one N(10), one N(2), one H(3), and one H(4) atom. The C(2)-N(10) bond length is 1.45 Å. The C(2)-N(2) bond length is 1.45 Å. The C(2)-H(3) bond length is 0.99 Å. The C(2)-H(4) bond length is 0.99 Å. In the third C site, C(3) is bonded in a tetrahedral geometry to one N(11), one N(3), one H(5), and one H(6) atom. The C(3)-N(11) bond length is 1.46 Å. The C(3)-N(3) bond length is 1.44 Å. The C(3)-H(5) bond length is 0.99 Å. The C(3)-H(6) bond length is 0.99 Å. In the fourth C site, C(4) is bonded in a tetrahedral geometry to one N(12), one N(4), one H(7), and one H(8) atom. The C(4)-N(12) bond length is 1.44 Å. The C(4)-N(4) bond length is 1.46 Å. The C(4)-H(7) bond length is 0.99 Å. The C(4)-H(8) bond length is 0.99 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(17), one C(9), and one N(5) atom. The C(5)-C(17) bond length is 1.48 Å. The C(5)-C(9) bond length is 1.43 Å. The C(5)-N(5) bond length is 1.34 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(10) and one N(6) atom. The C(6)-C(10) bond length is 1.41 Å. The C(6)-N(6) bond length is 1.33 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(11), one C(19), and one N(7) atom. The C(7)-C(11) bond length is 1.42 Å. The C(7)-C(19) bond length is 1.49 Å. The C(7)-N(7) bond length is 1.34 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(12), one C(20), and one N(8) atom. The C(8)-C(12) bond length is 1.40 Å. The C(8)-C(20) bond length is 1.52 Å. The C(8)-N(8) bond length is 1.34 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one C(13), one C(25), and one C(5) atom. The C(9)-C(13) bond length is 1.39 Å. The C(9)-C(25) bond length is 1.48 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(14), one C(26), and one C(6) atom. The C(10)-C(14) bond length is 1.40 Å. The C(10)-C(26) bond length is 1.47 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(15), one C(27), and one C(7) atom. The C(11)-C(15) bond length is 1.39 Å. The C(11)-C(27) bond length is 1.48 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(16), one C(28), and one C(8) atom. The C(12)-C(16) bond length is 1.39 Å. The C(12)-C(28) bond length is 1.48 Å. In the thirteenth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(21), one C(9), and one N(1) atom. The C(13)-C(21) bond length is 1.49 Å. The C(13)-N(1) bond length is 1.36 Å. In the fourteenth C site, C(14) is bonded in a distorted trigonal planar geometry to one C(10), one C(22), and one N(2) atom. The C(14)-C(22) bond length is 1.49 Å. The C(14)-N(2) bond length is 1.36 Å. In the fifteenth C site, C(15) is bonded in a distorted trigonal planar geometry to one C(11), one C(23), and one N(3) atom. The C(15)-C(23) bond length is 1.48 Å. The C(15)-N(3) bond length is 1.35 Å. In the sixteenth C site, C(16) is bonded in a 3-coordinate geometry to one C(12), one C(24), and one N(4) atom. The C(16)-C(24) bond length is 1.45 Å. The C(16)-N(4) bond length is 1.36 Å. In the seventeenth C site, C(17) is bonded in a trigonal non-coplanar geometry to one C(5); one H(11); and two equivalent H(9,10) atoms. The C(17)-H(11) bond length is 0.98 Å. Both C(17)-H(9,10) bond lengths are 0.98 Å. In the eighteenth C site, C(19) is bonded in a trigonal non-coplanar geometry to one C(7) and three equivalent H(15,16,17) atoms. All C(19)-H(15,16,17) bond lengths are 0.98 Å. In the nineteenth C site, C(20) is bonded in a trigonal non-coplanar geometry to one C(8); one H(19); and two equivalent H(18,20) atoms. The C(20)-H(19) bond length is 0.98 Å. Both C(20)-H(18,20) bond lengths are 0.98 Å. In the twentieth C site, C(21) is bonded in a trigonal non-coplanar geometry to one C(13); one H(23); and two equivalent H(21,22) atoms. The C(21)-H(23) bond length is 0.98 Å. Both C(21)-H(21,22) bond lengths are 0.98 Å. In the twenty-first C site, C(22) is bonded in a trigonal non-coplanar geometry to one C(14); one H(25); and two equivalent H(24,26) atoms. The C(22)-H(25) bond length is 0.98 Å. Both C(22)-H(24,26) bond lengths are 0.98 Å. In the twenty-second C site, C(23) is bonded in a trigonal non-coplanar geometry to one C(15); one H(28); and two equivalent H(27,29) atoms. The C(23)-H(28) bond length is 0.98 Å. Both C(23)-H(27,29) bond lengths are 0.98 Å. In the twenty-third C site, C(24) is bonded in a trigonal non-coplanar geometry to one C(16), one H(30), one H(31), and one H(32) atom. The C(24)-H(30) bond length is 0.98 Å. The C(24)-H(31) bond length is 0.98 Å. The C(24)-H(32) bond length is 0.98 Å. In the twenty-fourth C site, C(25) is bonded in a trigonal planar geometry to one C(29), one C(45), and one C(9) atom. The C(25)-C(29) bond length is 1.39 Å. The C(25)-C(45) bond length is 1.40 Å. In the twenty-fifth C site, C(26) is bonded in a trigonal planar geometry to one C(10), one C(30), and one C(46) atom. The C(26)-C(30) bond length is 1.40 Å. The C(26)-C(46) bond length is 1.39 Å. In the twenty-sixth C site, C(27) is bonded in a trigonal planar geometry to one C(11), one C(31), and one C(47) atom. The C(27)-C(31) bond length is 1.40 Å. The C(27)-C(47) bond length is 1.41 Å. In the twenty-seventh C site, C(28) is bonded in a trigonal planar geometry to one C(12), one C(32), and one C(48) atom. The C(28)-C(32) bond length is 1.39 Å. The C(28)-C(48) bond length is 1.40 Å. In the twenty-eighth C site, C(29) is bonded in a single-bond geometry to one C(25) and one H(33) atom. The C(29)-H(33) bond length is 0.95 Å. In the twenty-ninth C site, C(30) is bonded in a distorted single-bond geometry to one C(26) and one H(34) atom. The C(30)-H(34) bond length is 0.95 Å. In the thirtieth C site, C(31) is bonded in a single-bond geometry to one C(27) and one H(35) atom. The C(31)-H(35) bond length is 0.95 Å. In the thirty-first C site, C(32) is bonded in a distorted single-bond geometry to one C(28) and one H(36) atom. The C(32)-H(36) bond length is 0.95 Å. In the thirty-second C site, C(33) is bonded in a distorted single-bond geometry to one C(37) and one H(37) atom. The C(33)-C(37) bond length is 1.39 Å. The C(33)-H(37) bond length is 0.95 Å. In the thirty-third C site, C(34) is bonded in a distorted single-bond geometry to one C(38) and one H(38) atom. The C(34)-C(38) bond length is 1.40 Å. The C(34)-H(38) bond length is 0.95 Å. In the thirty-fourth C site, C(35) is bonded in a distorted single-bond geometry to one C(39) and one H(39) atom. The C(35)-C(39) bond length is 1.40 Å. The C(35)-H(39) bond length is 0.95 Å. In the thirty-fifth C site, C(36) is bonded in a distorted single-bond geometry to one C(40) and one H(40) atom. The C(36)-C(40) bond length is 1.39 Å. The C(36)-H(40) bond length is 0.95 Å. In the thirty-sixth C site, C(37) is bonded in a trigonal planar geometry to one C(33), one C(41), and one C(49) atom. The C(37)-C(41) bond length is 1.40 Å. The C(37)-C(49) bond length is 1.51 Å. In the thirty-seventh C site, C(38) is bonded in a trigonal planar geometry to one C(34), one C(42), and one C(50) atom. The C(38)-C(42) bond length is 1.39 Å. The C(38)-C(50) bond length is 1.50 Å. In the thirty-eighth C site, C(39) is bonded in a trigonal planar geometry to one C(35), one C(43), and one C(51) atom. The C(39)-C(43) bond length is 1.36 Å. The C(39)-C(51) bond length is 1.50 Å. In the thirty-ninth C site, C(40) is bonded in a trigonal planar geometry to one C(36), one C(44), and one C(52) atom. The C(40)-C(44) bond length is 1.41 Å. The C(40)-C(52) bond length is 1.50 Å. In the fortieth C site, C(41) is bonded in a distorted single-bond geometry to one C(37) and one H(41) atom. The C(41)-H(41) bond length is 0.95 Å. In the forty-first C site, C(42) is bonded in a distorted trigonal planar geometry to one C(38), one C(46), and one H(42) atom. The C(42)-C(46) bond length is 1.37 Å. The C(42)-H(42) bond length is 0.95 Å. In the forty-second C site, C(43) is bonded in a distorted single-bond geometry to one C(39) and one H(43) atom. The C(43)-H(43) bond length is 0.95 Å. In the forty-third C site, C(44) is bonded in a distorted trigonal planar geometry to one C(40), one C(48), and one H(44) atom. The C(44)-C(48) bond length is 1.38 Å. The C(44)-H(44) bond length is 0.95 Å. In the forty-fourth C site, C(45) is bonded in a distorted single-bond geometry to one C(25) and one H(45) atom. The C(45)-H(45) bond length is 0.95 Å. In the forty-fifth C site, C(46) is bonded in a distorted single-bond geometry to one C(26), one C(42), and one H(46) atom. The C(46)-H(46) bond length is 0.95 Å. In the forty-sixth C site, C(47) is bonded in a distorted single-bond geometry to one C(27) and one H(47) atom. The C(47)-H(47) bond length is 0.95 Å. In the forty-seventh C site, C(48) is bonded in a distorted single-bond geometry to one C(28), one C(44), and one H(48) atom. The C(48)-H(48) bond length is 0.95 Å. In the forty-eighth C site, C(49) is bonded in a distorted bent 120 degrees geometry to one C(37), one O(1), and one O(5) atom. The C(49)-O(1) bond length is 1.27 Å. The C(49)-O(5) bond length is 1.26 Å. In the forty-ninth C site, C(50) is bonded in a distorted bent 120 degrees geometry to one C(38), one O(2), and one O(6) atom. The C(50)-O(2) bond length is 1.28 Å. The C(50)-O(6) bond length is 1.26 Å. In the fiftieth C site, C(51) is bonded in a distorted bent 120 degrees geometry to one C(39), one O(3), and one O(7) atom. The C(51)-O(3) bond length is 1.27 Å. The C(51)-O(7) bond length is 1.26 Å. In the fifty-first C site, C(52) is bonded in a distorted bent 120 degrees geometry to one C(40), one O(4), and one O(8) atom. The C(52)-O(4) bond length is 1.28 Å. The C(52)-O(8) bond length is 1.28 Å. In the fifty-second C site, C(53) is bonded in a distorted single-bond geometry to one C(57), one C(65), and one N(13) atom. The C(53)-C(57) bond length is 1.41 Å. The C(53)-C(65) bond length is 1.51 Å. The C(53)-N(13) bond length is 1.34 Å. In the fifty-third C site, C(54) is bonded in a distorted single-bond geometry to one C(58), one C(66), and one N(14) atom. The C(54)-C(58) bond length is 1.40 Å. The C(54)-C(66) bond length is 1.51 Å. The C(54)-N(14) bond length is 1.33 Å. In the fifty-fourth C site, C(55) is bonded in a distorted single-bond geometry to one C(59), one C(67), and one N(15) atom. The C(55)-C(59) bond length is 1.39 Å. The C(55)-C(67) bond length is 1.51 Å. The C(55)-N(15) bond length is 1.33 Å. In the fifty-fifth C site, C(56) is bonded in a distorted single-bond geometry to one C(60), one C(68), and one N(16) atom. The C(56)-C(60) bond length is 1.42 Å. The C(56)-C(68) bond length is 1.48 Å. The C(56)-N(16) bond length is 1.35 Å. In the fifty-sixth C site, C(57) is bonded in a trigonal planar geometry to one C(53), one C(61), and one C(73) atom. The C(57)-C(61) bond length is 1.38 Å. The C(57)-C(73) bond length is 1.47 Å. In the fifty-seventh C site, C(58) is bonded in a trigonal planar geometry to one C(54), one C(62), and one C(74) atom. The C(58)-C(62) bond length is 1.37 Å. The C(58)-C(74) bond length is 1.49 Å. In the fifty-eighth C site, C(59) is bonded in a trigonal planar geometry to one C(55), one C(63), and one C(75) atom. The C(59)-C(63) bond length is 1.39 Å. The C(59)-C(75) bond length is 1.49 Å. In the fifty-ninth C site, C(60) is bonded in a trigonal planar geometry to one C(56), one C(64), and one C(76) atom. The C(60)-C(64) bond length is 1.38 Å. The C(60)-C(76) bond length is 1.48 Å. In the sixtieth C site, C(61) is bonded in a distorted trigonal planar geometry to one C(57), one C(69), and one N(9) atom. The C(61)-C(69) bond length is 1.51 Å. The C(61)-N(9) bond length is 1.34 Å. In the sixty-first C site, C(62) is bonded in a 3-coordinate geometry to one C(58), one C(70), and one N(10) atom. The C(62)-C(70) bond length is 1.52 Å. The C(62)-N(10) bond length is 1.36 Å. In the sixty-second C site, C(63) is bonded in a 3-coordinate geometry to one C(59), one C(71), and one N(11) atom. The C(63)-C(71) bond length is 1.49 Å. The C(63)-N(11) bond length is 1.35 Å. In the sixty-third C site, C(64) is bonded in a 3-coordinate geometry to one C(60), one C(72), and one N(12) atom. The C(64)-C(72) bond length is 1.49 Å. The C(64)-N(12) bond length is 1.36 Å. In the sixty-fourth C site, C(65) is bonded in a trigonal non-coplanar geometry to one C(53); one H(51); and two equivalent H(49,50) atoms. The C(65)-H(51) bond length is 0.98 Å. Both C(65)-H(49,50) bond lengths are 0.98 Å. In the sixty-fifth C site, C(66) is bonded in a trigonal non-coplanar geometry to one C(54); one H(53); and two equivalent H(52,54) atoms. The C(66)-H(53) bond length is 0.98 Å. Both C(66)-H(52,54) bond lengths are 0.98 Å. In the sixty-sixth C site, C(67) is bonded in a trigonal non-coplanar geometry to one C(55); one H(56); and two equivalent H(55,57) atoms. The C(67)-H(56) bond length is 0.98 Å. Both C(67)-H(55,57) bond lengths are 0.98 Å. In the sixty-seventh C site, C(68) is bonded in a trigonal non-coplanar geometry to one C(56); one H(58); and two equivalent H(59,60) atoms. The C(68)-H(58) bond length is 0.98 Å. Both C(68)-H(59,60) bond lengths are 0.98 Å. In the sixty-eighth C site, C(69) is bonded in a trigonal non-coplanar geometry to one C(61) and three equivalent H(61,62,63) atoms. All C(69)-H(61,62,63) bond lengths are 0.98 Å. In the sixty-ninth C site, C(70) is bonded in a trigonal non-coplanar geometry to one C(62); one H(64,67); one H(65,70,71,72); and one H(66,69) atom. The C(70)-H(64,67) bond length is 0.98 Å. The C(70)-H(65,70,71,72) bond length is 0.98 Å. The C(70)-H(66,69) bond length is 0.98 Å. In the seventieth C site, C(71) is bonded in a trigonal non-coplanar geometry to one C(63); one H(64,67); one H(66,69); and one H(68) atom. The C(71)-H(64,67) bond length is 0.98 Å. The C(71)-H(66,69) bond length is 0.98 Å. The C(71)-H(68) bond length is 0.98 Å. In the seventy-first C site, C(72) is bonded in a trigonal non-coplanar geometry to one C(64) and three equivalent H(65,70,71,72) atoms. All C(72)-H(65,70,71,72) bond lengths are 0.98 Å. In the seventy-second C site, C(73) is bonded in a trigonal planar geometry to one C(57), one C(77), and one C(93) atom. The C(73)-C(77) bond length is 1.39 Å. The C(73)-C(93) bond length is 1.39 Å. In the seventy-third C site, C(74) is bonded in a trigonal planar geometry to one C(58), one C(78), and one C(94) atom. The C(74)-C(78) bond length is 1.40 Å. The C(74)-C(94) bond length is 1.39 Å. In the seventy-fourth C site, C(75) is bonded in a trigonal planar geometry to one C(59), one C(79), and one C(95) atom. The C(75)-C(79) bond length is 1.38 Å. The C(75)-C(95) bond length is 1.37 Å. In the seventy-fifth C site, C(76) is bonded in a trigonal planar geometry to one C(60), one C(80), and one C(96) atom. The C(76)-C(80) bond length is 1.39 Å. The C(76)-C(96) bond length is 1.41 Å. In the seventy-sixth C site, C(77) is bonded in a distorted single-bond geometry to one C(73), one C(81), and one H(73) atom. The C(77)-C(81) bond length is 1.38 Å. The C(77)-H(73) bond length is 0.95 Å. In the seventy-seventh C site, C(78) is bonded in a single-bond geometry to one C(74) and one H(74) atom. The C(78)-H(74) bond length is 0.95 Å. In the seventy-eighth C site, C(79) is bonded in a distorted single-bond geometry to one C(75) and one H(75) atom. The C(79)-H(75) bond length is 0.95 Å. In the seventy-ninth C site, C(80) is bonded in a distorted single-bond geometry to one C(76) and one H(76) atom. The C(80)-H(76) bond length is 0.95 Å. In the eightieth C site, C(81) is bonded in a distorted trigonal planar geometry to one C(77), one C(85), and one H(77) atom. The C(81)-C(85) bond length is 1.39 Å. The C(81)-H(77) bond length is 0.95 Å. In the eighty-first C site, C(82) is bonded in a distorted single-bond geometry to one C(86) and one H(78) atom. The C(82)-C(86) bond length is 1.37 Å. The C(82)-H(78) bond length is 0.95 Å. In the eighty-second C site, C(83) is bonded in a distorted single-bond geometry to one C(87) and one H(79) atom. The C(83)-C(87) bond length is 1.37 Å. The C(83)-H(79) bond length is 0.95 Å. In the eighty-third C site, C(84) is bonded in a distorted single-bond geometry to one C(88) and one H(80) atom. The C(84)-C(88) bond length is 1.39 Å. The C(84)-H(80) bond length is 0.95 Å. In the eighty-fourth C site, C(85) is bonded in a trigonal planar geometry to one C(81), one C(89), and one C(97) atom. The C(85)-C(89) bond length is 1.37 Å. The C(85)-C(97) bond length is 1.51 Å. In the eighty-fifth C site, C(86) is bonded in a trigonal planar geometry to one C(82), one C(90), and one C(98) atom. The C(86)-C(90) bond length is 1.40 Å. The C(86)-C(98) bond length is 1.49 Å. In the eighty-sixth C site, C(87) is bonded in a trigonal planar geometry to one C(83), one C(91), and one C(99) atom. The C(87)-C(91) bond length is 1.40 Å. The C(87)-C(99) bond length is 1.50 Å. In the eighty-seventh C site, C(88) is bonded in a trigonal planar geometry to one C(100), one C(84), and one C(92) atom. The C(88)-C(100) bond length is 1.51 Å. The C(88)-C(92) bond length is 1.40 Å. In the eighty-eighth C site, C(89) is bonded in a distorted trigonal planar geometry to one C(85), one C(93), and one H(81) atom. The C(89)-C(93) bond length is 1.40 Å. The C(89)-H(81) bond length is 0.95 Å. In the eighty-ninth C site, C(90) is bonded in a distorted single-bond geometry to one C(86) and one H(82) atom. The C(90)-H(82) bond length is 0.95 Å. In the ninetieth C site, C(91) is bonded in a distorted trigonal planar geometry to one C(87), one C(95), and one H(83) atom. The C(91)-C(95) bond length is 1.40 Å. The C(91)-H(83) bond length is 0.95 Å. In the ninety-first C site, C(92) is bonded in a distorted single-bond geometry to one C(88) and one H(84) atom. The C(92)-H(84) bond length is 0.95 Å. In the ninety-second C site, C(93) is bonded in a distorted single-bond geometry to one C(73), one C(89), and one H(85) atom. The C(93)-H(85) bond length is 0.95 Å. In the ninety-third C site, C(94) is bonded in a distorted single-bond geometry to one C(74) and one H(86) atom. The C(94)-H(86) bond length is 0.95 Å. In the ninety-fourth C site, C(95) is bonded in a distorted single-bond geometry to one C(75), one C(91), and one H(87) atom. The C(95)-H(87) bond length is 0.95 Å. In the ninety-fifth C site, C(96) is bonded in a distorted single-bond geometry to one C(76) and one H(88) atom. The C(96)-H(88) bond length is 0.95 Å. In the ninety-sixth C site, C(97) is bonded in a bent 120 degrees geometry to one C(85), one O(13), and one O(9) atom. The C(97)-O(13) bond length is 1.26 Å. The C(97)-O(9) bond length is 1.26 Å. In the ninety-seventh C site, C(98) is bonded in a bent 120 degrees geometry to one C(86), one O(10), and one O(14) atom. The C(98)-O(10) bond length is 1.27 Å. The C(98)-O(14) bond length is 1.27 Å. In the ninety-eighth C site, C(99) is bonded in a bent 120 degrees geometry to one C(87), one O(11), and one O(15) atom. The C(99)-O(11) bond length is 1.28 Å. The C(99)-O(15) bond length is 1.26 Å. In the ninety-ninth C site, C(100) is bonded in a bent 120 degrees geometry to one C(88), one O(12), and one O(16) atom. The C(100)-O(12) bond length is 1.26 Å. The C(100)-O(16) bond length is 1.25 Å. There are sixteen inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one C(1), one C(13), and one N(5) atom. The N(1)-N(5) bond length is 1.38 Å. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one C(14), one C(2), and one N(6) atom. The N(2)-N(6) bond length is 1.36 Å. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one C(15), one C(3), and one N(7) atom. The N(3)-N(7) bond length is 1.36 Å. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one C(16), one C(4), and one N(8) atom. The N(4)-N(8) bond length is 1.36 Å. In the fifth N site, N(5) is bonded in a distorted trigonal planar geometry to one Cu(5), one C(5), and one N(1) atom. In the sixth N site, N(6) is bonded in a 3-coordinate geometry to one Cu(6), one C(6), and one N(2) atom. In the seventh N site, N(7) is bonded in a 3-coordinate geometry to one Cu(6), one C(7), and one N(3) atom. In the eighth N site, N(8) is bonded in a 3-coordinate geometry to one Cu(5), one C(8), and one N(4) atom. In the ninth N site, N(9) is bonded in a distorted trigonal planar geometry to one C(1), one C(61), and one N(13) atom. The N(9)-N(13) bond length is 1.36 Å. In the tenth N site, N(10) is bonded in a distorted trigonal planar geometry to one C(2), one C(62), and one N(14) atom. The N(10)-N(14) bond length is 1.35 Å. In the eleventh N site, N(11) is bonded in a distorted trigonal planar geometry to one C(3), one C(63), and one N(15) atom. The N(11)-N(15) bond length is 1.37 Å. In the twelfth N site, N(12) is bonded in a distorted trigonal planar geometry to one C(4), one C(64), and one N(16) atom. The N(12)-N(16) bond length is 1.37 Å. In the thirteenth N site, N(13) is bonded in a distorted trigonal planar geometry to one Cu(5), one C(53), and one N(9) atom. In the fourteenth N site, N(14) is bonded in a distorted trigonal planar geometry to one Cu(6), one C(54), and one N(10) atom. In the fifteenth N site, N(15) is bonded in a 3-coordinate geometry to one Cu(6), one C(55), and one N(11) atom. In the sixteenth N site, N(16) is bonded in a 3-coordinate geometry to one Cu(5), one C(56), and one N(12) atom. There are sixty-six inequivalent H sites. In the first H site, H(1,2) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(3) 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(2) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(3) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(3) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(4) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(4) atom. In the eighth H site, H(9,10) is bonded in a single-bond geometry to one C(17) atom. In the ninth H site, H(11) is bonded in a single-bond geometry to one C(17) atom. In the tenth H site, H(15,16,17) is bonded in a single-bond geometry to one C(19) atom. In the eleventh H site, H(18,20) is bonded in a single-bond geometry to one C(20) atom. In the twelfth H site, H(19) is bonded in a single-bond geometry to one C(20) atom. In the thirteenth H site, H(21,22) is bonded in a single-bond geometry to one C(21) atom. In the fourteenth H site, H(23) is bonded in a single-bond geometry to one C(21) atom. In the fifteenth H site, H(24,26) is bonded in a single-bond geometry to one C(22) atom. In the sixteenth H site, H(25) is bonded in a single-bond geometry to one C(22) atom. In the seventeenth H site, H(27,29) is bonded in a single-bond geometry to one C(23) atom. In the eighteenth H site, H(28) is bonded in a single-bond geometry to one C(23) atom. In the nineteenth H site, H(30) is bonded in a single-bond geometry to one C(24) atom. In the twentieth H site, H(31) is bonded in a single-bond geometry to one C(24) atom. In the twenty-first H site, H(32) is bonded in a single-bond geometry to one C(24) atom. In the twenty-second H site, H(33) is bonded in a single-bond geometry to one C(29) atom. In the twenty-third H site, H(34) is bonded in a single-bond geometry to one C(30) atom. In the twenty-fourth H site, H(35) is bonded in a single-bond geometry to one C(31) atom. In the twenty-fifth H site, H(36) is bonded in a single-bond geometry to one C(32) atom. In the twenty-sixth H site, H(37) is bonded in a single-bond geometry to one C(33) atom. In the twenty-seventh H site, H(38) is bonded in a single-bond geometry to one C(34) atom. In the twenty-eighth H site, H(39) is bonded in a single-bond geometry to one C(35) atom. In the twenty-ninth H site, H(40) is bonded in a single-bond geometry to one C(36) atom. In the thirtieth H site, H(41) is bonded in a single-bond geometry to one C(41) atom. In the thirty-first H site, H(42) is bonded in a single-bond geometry to one C(42) atom. In the thirty-second H site, H(43) is bonded in a single-bond geometry to one C(43) atom. In the thirty-third H site, H(44) is bonded in a single-bond geometry to one C(44) atom. In the thirty-fourth H site, H(45) is bonded in a single-bond geometry to one C(45) atom. In the thirty-fifth H site, H(46) is bonded in a single-bond geometry to one C(46) atom. In the thirty-sixth H site, H(47) is bonded in a single-bond geometry to one C(47) atom. In the thirty-seventh H site, H(48) is bonded in a single-bond geometry to one C(48) atom. In the thirty-eighth H site, H(49,50) is bonded in a single-bond geometry to one C(65) atom. In the thirty-ninth H site, H(51) is bonded in a single-bond geometry to one C(65) atom. In the fortieth H site, H(52,54) is bonded in a single-bond geometry to one C(66) atom. In the forty-first H site, H(53) is bonded in a single-bond geometry to one C(66) atom. In the forty-second H site, H(55,57) is bonded in a single-bond geometry to one C(67) atom. In the forty-third H site, H(56) is bonded in a single-bond geometry to one C(67) atom. In the forty-fourth H site, H(58) is bonded in a single-bond geometry to one C(68) atom. In the forty-fifth H site, H(59,60) is bonded in a single-bond geometry to one C(68) atom. In the forty-sixth H site, H(61,62,63) is bonded in a single-bond geometry to one C(69) atom. In the forty-seventh H site, H(64,67) is bonded in a single-bond geometry to one C(70) atom. In the forty-eighth H site, H(65,70,71,72) is bonded in a single-bond geometry to one C(70) atom. In the forty-ninth H site, H(66,69) is bonded in a single-bond geometry to one C(70) atom. In the fiftieth H site, H(68) is bonded in a single-bond geometry to one C(71) atom. In the fifty-first H site, H(73) is bonded in a single-bond geometry to one C(77) atom. In the fifty-second H site, H(74) is bonded in a single-bond geometry to one C(78) atom. In the fifty-third H site, H(75) is bonded in a single-bond geometry to one C(79) atom. In the fifty-fourth H site, H(76) is bonded in a single-bond geometry to one C(80) atom. In the fifty-fifth H site, H(77) is bonded in a single-bond geometry to one C(81) atom. In the fifty-sixth H site, H(78) is bonded in a single-bond geometry to one C(82) atom. In the fifty-seventh H site, H(79) is bonded in a single-bond geometry to one C(83) atom. In the fifty-eighth H site, H(80) is bonded in a single-bond geometry to one C(84) atom. In the fifty-ninth H site, H(81) is bonded in a single-bond geometry to one C(89) atom. In the sixtieth H site, H(82) is bonded in a single-bond geometry to one C(90) atom. In the sixty-first H site, H(83) is bonded in a single-bond geometry to one C(91) atom. In the sixty-second H site, H(84) is bonded in a single-bond geometry to one C(92) atom. In the sixty-third H site, H(85) is bonded in a single-bond geometry to one C(93) atom. In the sixty-fourth H site, H(86) is bonded in a single-bond geometry to one C(94) atom. In the sixty-fifth H site, H(87) is bonded in a single-bond geometry to one C(95) atom. In the sixty-sixth H site, H(88) is bonded in a single-bond geometry to one C(96) 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(3) and one C(49) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(50) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Cu(1) and one C(51) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Cu(3) and one C(52) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Cu(4) and one C(49) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(50) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(51) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Cu(4) and one C(52) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Cu(2) and one C(97) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Cu(2) and one C(98) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Cu(4) and one C(99) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Cu(3) and one C(100) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Cu(1) and one C(97) atom. In the fourteenth O site, O(14) is bonded in a single-bond geometry to one Cu(1) and one C(98) atom. In the fifteenth O site, O(15) is bonded in a distorted single-bond geometry to one Cu(3) and one C(99) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 120 degrees geometry to one Cu(4) and one C(100) atom. Linkers: 8 C[C]1C(c2ccc(C([O])=O)cc2)=C(C)N2CN3C(C)=C(c4ccc(C([O])=O)cc4)[C](C)N3[Cu]3(N12)N1[C](C)C(c2ccc(C([O])=O)cc2)=C(C)N1CN1C(C)=C(c2ccc(C([O])=O)cc2)[C](C)N13. Metal clusters: 8 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. The MOF has largest included sphere 12.61 A, density 0.58 g/cm3, surface area 4671.77 m2/g, accessible volume 1.32 cm3/g

TOWNUQ_clean

Fe3H36(C4O)13(C7H6)2 is Indium-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four C7H6 clusters and four Fe3H36(C4O)13 clusters. In each C7H6 cluster, there are seven inequivalent C sites. In the first C site, C(30) is bonded in a single-bond geometry to one C(31) and one H(22) atom. The C(30)-C(31) bond length is 1.39 Å. The C(30)-H(22) bond length is 0.95 Å. In the second C site, C(31) is bonded in a trigonal planar geometry to one C(30), one C(32), and one C(6) atom. The C(31)-C(32) bond length is 1.39 Å. The C(31)-C(6) bond length is 1.50 Å. In the third C site, C(32) is bonded in a distorted single-bond geometry to one C(31) and one H(23) atom. The C(32)-H(23) bond length is 0.95 Å. In the fourth C site, C(6) is bonded in a trigonal planar geometry to one C(31), one C(7), and one C(8) atom. The C(6)-C(7) bond length is 1.39 Å. The C(6)-C(8) bond length is 1.39 Å. In the fifth C site, C(7) is bonded in a trigonal planar geometry to one C(6), one C(8), and one C(9) atom. The C(7)-C(8) bond length is 1.39 Å. The C(7)-C(9) bond length is 1.55 Å. In the sixth C site, C(8) is bonded in a distorted single-bond geometry to one C(6), one C(7), and one H(7) atom. The C(8)-H(7) bond length is 0.95 Å. In the seventh C site, C(9) is bonded in a trigonal non-coplanar geometry to one C(7), one H(10), one H(8), and one H(9) atom. The C(9)-H(10) bond length is 0.98 Å. The C(9)-H(8) bond length is 0.98 Å. The C(9)-H(9) bond length is 0.98 Å. There are six inequivalent H sites. In the first H site, H(22) is bonded in a single-bond geometry to one C(30) atom. In the second H site, H(23) is bonded in a single-bond geometry to one C(32) 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. In the fifth H site, H(9) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(10) is bonded in a single-bond geometry to one C(9) atom. In each Fe3H36(C4O)13 cluster, there are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(7), two equivalent O(1), and two equivalent O(5) atoms to form corner-sharing FeO5 square pyramids. The Fe(1)-O(7) bond length is 1.85 Å. Both Fe(1)-O(1) bond lengths are 2.00 Å. Both Fe(1)-O(5) bond lengths are 2.03 Å. In the second Fe site, Fe(2) is bonded to one O(7), two equivalent O(2), and two equivalent O(3) atoms to form distorted corner-sharing FeO5 square pyramids. The Fe(2)-O(7) bond length is 1.98 Å. Both Fe(2)-O(2) bond lengths are 2.14 Å. Both Fe(2)-O(3) bond lengths are 2.14 Å. In the third Fe site, Fe(3) is bonded to one O(7), two equivalent O(4), and two equivalent O(6) atoms to form corner-sharing FeO5 square pyramids. The Fe(3)-O(7) bond length is 1.88 Å. Both Fe(3)-O(4) bond lengths are 1.99 Å. Both Fe(3)-O(6) bond lengths are 2.04 Å. There are twenty-six inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(1), and one O(2) atom. The C(1)-C(10) bond length is 1.53 Å. The C(1)-O(1) bond length is 1.24 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(2) is bonded in a trigonal non-coplanar geometry to one C(17) and three equivalent H(1,2,3) atoms. The C(2)-C(17) bond length is 1.51 Å. All C(2)-H(1,2,3) bond lengths are 0.98 Å. In the third C site, C(3) is bonded in a trigonal non-coplanar geometry to one C(20); one H(4); and two equivalent H(5,6) atoms. The C(3)-C(20) bond length is 1.53 Å. The C(3)-H(4) bond length is 0.98 Å. Both C(3)-H(5,6) bond lengths are 0.98 Å. In the fourth C site, C(4) is bonded in a bent 120 degrees geometry to one C(25), one O(3), and one O(4) atom. The C(4)-C(25) bond length is 1.50 Å. The C(4)-O(3) bond length is 1.27 Å. The C(4)-O(4) bond length is 1.27 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(28), one O(5), and one O(6) atom. The C(5)-C(28) bond length is 1.51 Å. The C(5)-O(5) bond length is 1.26 Å. The C(5)-O(6) bond length is 1.26 Å. In the sixth C site, C(10) is bonded in a trigonal planar geometry to one C(1), one C(11), and one C(15) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-C(15) bond length is 1.39 Å. In the seventh C site, C(11) is bonded in a distorted single-bond geometry to one C(10) and one H(11) atom. The C(11)-H(11) bond length is 0.95 Å. In the eighth C site, C(12) is bonded in a distorted single-bond geometry to one C(13) and one H(12) atom. The C(12)-C(13) bond length is 1.40 Å. The C(12)-H(12) bond length is 0.95 Å. In the ninth C site, C(15) is bonded in a distorted single-bond geometry to one C(10) and one H(14) atom. The C(15)-H(14) bond length is 0.95 Å. In the tenth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(16) atom. The C(13)-C(14) bond length is 1.39 Å. The C(13)-C(16) bond length is 1.52 Å. In the eleventh C site, C(14) is bonded in a distorted single-bond geometry to one C(13) and one H(13) atom. The C(14)-H(13) bond length is 0.95 Å. In the twelfth C site, C(16) is bonded in a trigonal planar geometry to one C(13), one C(17), and one C(21) atom. The C(16)-C(17) bond length is 1.39 Å. The C(16)-C(21) bond length is 1.39 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(2) atom. The C(17)-C(18) bond length is 1.39 Å. In the fourteenth C site, C(18) is bonded in a distorted single-bond geometry to one C(17), one C(19), and one H(15) atom. The C(18)-C(19) bond length is 1.40 Å. The C(18)-H(15) bond length is 0.95 Å. In the fifteenth C site, C(19) is bonded in a trigonal planar geometry to one C(18), one C(20), and one C(22) atom. The C(19)-C(20) bond length is 1.40 Å. The C(19)-C(22) bond length is 1.50 Å. In the sixteenth C site, C(20) is bonded in a trigonal planar geometry to one C(19), one C(21), and one C(3) atom. The C(20)-C(21) bond length is 1.39 Å. In the seventeenth C site, C(21) is bonded in a distorted single-bond geometry to one C(16), one C(20), and one H(16) atom. The C(21)-H(16) bond length is 0.95 Å. In the eighteenth C site, C(22) is bonded in a trigonal planar geometry to one C(19), one C(23), and one C(27) atom. The C(22)-C(23) bond length is 1.39 Å. The C(22)-C(27) bond length is 1.39 Å. In the nineteenth C site, C(23) is bonded in a distorted single-bond geometry to one C(22), one C(24), and one H(17) atom. The C(23)-C(24) bond length is 1.39 Å. The C(23)-H(17) bond length is 0.95 Å. In the twentieth C site, C(24) is bonded in a distorted trigonal planar geometry to one C(23), one C(25), and one H(18) atom. The C(24)-C(25) bond length is 1.39 Å. The C(24)-H(18) bond length is 0.95 Å. In the twenty-first C site, C(25) is bonded in a trigonal planar geometry to one C(24), one C(26), and one C(4) atom. The C(25)-C(26) bond length is 1.39 Å. In the twenty-second C site, C(28) is bonded in a trigonal planar geometry to one C(29), one C(33), and one C(5) atom. The C(28)-C(29) bond length is 1.39 Å. The C(28)-C(33) bond length is 1.40 Å. In the twenty-third C site, C(29) is bonded in a distorted single-bond geometry to one C(28) and one H(21) atom. The C(29)-H(21) bond length is 0.95 Å. In the twenty-fourth C site, C(26) is bonded in a distorted single-bond geometry to one C(25) and one H(19) atom. The C(26)-H(19) bond length is 0.95 Å. In the twenty-fifth C site, C(27) is bonded in a single-bond geometry to one C(22) and one H(20) atom. The C(27)-H(20) bond length is 0.95 Å. In the twenty-sixth C site, C(33) is bonded in a distorted single-bond geometry to one C(28) and one H(24) atom. The C(33)-H(24) bond length is 0.95 Å. There are fifteen inequivalent H sites. In the first H site, H(1,2,3) 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(3) atom. In the third H site, H(5,6) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(11) is bonded in a single-bond geometry to one C(11) atom. In the fifth H site, H(12) is bonded in a single-bond geometry to one C(12) atom. In the sixth H site, H(13) is bonded in a single-bond geometry to one C(14) atom. In the seventh H site, H(14) is bonded in a single-bond geometry to one C(15) atom. In the eighth H site, H(15) is bonded in a single-bond geometry to one C(18) atom. In the ninth H site, H(16) is bonded in a single-bond geometry to one C(21) atom. In the tenth H site, H(17) is bonded in a single-bond geometry to one C(23) atom. In the eleventh H site, H(18) is bonded in a single-bond geometry to one C(24) atom. In the twelfth H site, H(19) is bonded in a single-bond geometry to one C(26) atom. In the thirteenth H site, H(20) is bonded in a single-bond geometry to one C(27) atom. In the fourteenth H site, H(21) is bonded in a single-bond geometry to one C(29) atom. In the fifteenth H site, H(24) is bonded in a single-bond geometry to one C(33) atom. There are seven inequivalent O sites. In the first O site, O(7) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one Fe(3) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Fe(2) and one C(1) atom. In the third O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one C(5) atom. In the fourth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Fe(3) and one C(5) atom. In the fifth O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one C(1) atom. In the sixth O site, O(3) is bonded in a bent 120 degrees geometry to one Fe(2) and one C(4) atom. In the seventh O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Fe(3) and one C(4) atom. Linkers: 12 Cc1cc(-c2ccc(C([O])=O)cc2)c(C)cc1-c1ccc(C([O])=O)cc1. Metal clusters: 4 [C]1O[Fe]23O[C]O[Fe]45(O1)O[C]O[Fe](O[C]O2)(O[C]O3)(O[C]O4)O5. RCSR code: acs. The MOF has largest included sphere 8.87 A, density 0.88 g/cm3, surface area 4796.24 m2/g, accessible volume 0.66 cm3/g

ATULIM_clean

ZnC7NH5O3 crystallizes in the orthorhombic Pba2 space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one N(1), one O(1), one O(3), one O(4), and one O(5) atom to form distorted corner-sharing ZnNO4 trigonal bipyramids. The Zn(1)-N(1) bond length is 2.13 Å. The Zn(1)-O(1) bond length is 1.97 Å. The Zn(1)-O(3) bond length is 2.34 Å. The Zn(1)-O(4) bond length is 1.93 Å. The Zn(1)-O(5) bond length is 1.99 Å. In the second Zn site, Zn(2) is bonded to one N(2), one O(1), one O(2), one O(4), and one O(6) atom to form distorted corner-sharing ZnNO4 trigonal bipyramids. The Zn(2)-N(2) bond length is 2.12 Å. The Zn(2)-O(1) bond length is 1.94 Å. The Zn(2)-O(2) bond length is 2.00 Å. The Zn(2)-O(4) bond length is 1.98 Å. The Zn(2)-O(6) bond length is 2.31 Å. There are fourteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal non-coplanar geometry to one C(2); two equivalent H(1,2); and one O(1) atom. The C(1)-C(2) bond length is 1.51 Å. Both C(1)-H(1,2) bond lengths are 0.97 Å. The C(1)-O(1) bond length is 1.40 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one C(3), and one N(1) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-N(1) bond length is 1.33 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(3) atom. The C(3)-C(4) bond length is 1.37 Å. The C(3)-H(3) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(7) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-C(7) bond length is 1.52 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one H(4) atom. The C(5)-H(4) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(5) atom. The C(6)-N(1) bond length is 1.35 Å. The C(6)-H(5) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(2), and one O(3) atom. The C(7)-O(2) bond length is 1.27 Å. The C(7)-O(3) bond length is 1.24 Å. In the eighth C site, C(8) is bonded in a distorted trigonal non-coplanar geometry to one C(9); two equivalent H(6,7); and one O(4) atom. The C(8)-C(9) bond length is 1.51 Å. Both C(8)-H(6,7) bond lengths are 0.97 Å. The C(8)-O(4) bond length is 1.41 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(10), one C(8), and one N(2) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-N(2) bond length is 1.35 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(11), one C(9), and one H(8) atom. The C(10)-C(11) bond length is 1.38 Å. The C(10)-H(8) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(14) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-C(14) bond length is 1.52 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(11) and one H(9) atom. The C(12)-H(9) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(10) atom. The C(13)-N(2) bond length is 1.34 Å. The C(13)-H(10) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(5), and one O(6) atom. The C(14)-O(5) bond length is 1.27 Å. The C(14)-O(6) bond length is 1.24 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(1), one C(2), and one C(6) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Zn(2), one C(13), and one C(9) atom. There are eight inequivalent H sites. In the first H site, H(1,2) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(6,7) is bonded in a single-bond geometry to one C(8) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(10) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(12) atom. In the eighth H site, H(10) is bonded in a single-bond geometry to one C(13) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Zn(1), one Zn(2), and one C(1) atom. In the second O site, O(2) is bonded in a water-like geometry to one Zn(2) and one C(7) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one C(7) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Zn(1), one Zn(2), and one C(8) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one Zn(1) and one C(14) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Zn(2) and one C(14) atom. Linkers: 8 [O]Cc1cc(C([O])=O)ccn1. Metal clusters: 8 [Zn]. The MOF has largest included sphere 4.74 A, density 1.76 g/cm3, surface area 3511.10 m2/g, accessible volume 0.18 cm3/g

NETHOJ_clean_h

Dy4H11(CO)24 crystallizes in the triclinic P1 space group. There are four inequivalent Dy sites. In the first Dy site, Dy(1) is bonded in a distorted pentagonal pyramidal geometry to one O(1), one O(2), one O(22), one O(23), one O(3), and one O(6) atom. The Dy(1)-O(1) bond length is 2.42 Å. The Dy(1)-O(2) bond length is 2.47 Å. The Dy(1)-O(22) bond length is 2.27 Å. The Dy(1)-O(23) bond length is 2.26 Å. The Dy(1)-O(3) bond length is 2.34 Å. The Dy(1)-O(6) bond length is 2.37 Å. In the second Dy site, Dy(2) is bonded in a distorted pentagonal pyramidal geometry to one O(12), one O(16), one O(17), one O(7), one O(8), and one O(9) atom. The Dy(2)-O(12) bond length is 2.37 Å. The Dy(2)-O(16) bond length is 2.27 Å. The Dy(2)-O(17) bond length is 2.26 Å. The Dy(2)-O(7) bond length is 2.42 Å. The Dy(2)-O(8) bond length is 2.47 Å. The Dy(2)-O(9) bond length is 2.34 Å. In the third Dy site, Dy(3) is bonded in a distorted pentagonal pyramidal geometry to one O(10), one O(11), one O(13), one O(14), one O(15), and one O(18) atom. The Dy(3)-O(10) bond length is 2.27 Å. The Dy(3)-O(11) bond length is 2.26 Å. The Dy(3)-O(13) bond length is 2.42 Å. The Dy(3)-O(14) bond length is 2.47 Å. The Dy(3)-O(15) bond length is 2.34 Å. The Dy(3)-O(18) bond length is 2.37 Å. In the fourth Dy site, Dy(4) is bonded in a distorted pentagonal pyramidal geometry to one O(19), one O(20), one O(21), one O(24), one O(4), and one O(5) atom. The Dy(4)-O(19) bond length is 2.42 Å. The Dy(4)-O(20) bond length is 2.47 Å. The Dy(4)-O(21) bond length is 2.34 Å. The Dy(4)-O(24) bond length is 2.37 Å. The Dy(4)-O(4) bond length is 2.27 Å. The Dy(4)-O(5) bond length is 2.26 Å. There are twenty inequivalent C sites. In the first C site, C(1,13) is bonded in a bent 120 degrees geometry to one C(2,14); one O(1); and one O(2) atom. The C(1,13)-C(2,14) bond length is 1.49 Å. The C(1,13)-O(1) bond length is 1.27 Å. The C(1,13)-O(2) bond length is 1.26 Å. In the second C site, C(2,14) is bonded in a distorted trigonal planar geometry to one C(1,13); one C(2,14); and one H(1,7) atom. The C(2,14)-C(2,14) bond length is 1.36 Å. The C(2,14)-H(1,7) bond length is 1.14 Å. In the third C site, C(3,9) is bonded in a bent 120 degrees geometry to one C(4), one O(3), and one O(4) atom. The C(3,9)-C(4) bond length is 1.48 Å. The C(3,9)-O(3) bond length is 1.26 Å. The C(3,9)-O(4) bond length is 1.25 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(3,9); one C(5); and one H(2,5) atom. The C(4)-C(5) bond length is 1.32 Å. The C(4)-H(2,5) bond length is 1.14 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4); one C(6,12); and one H(3,6) atom. The C(5)-C(6,12) bond length is 1.50 Å. The C(5)-H(3,6) bond length is 1.14 Å. In the sixth C site, C(6,12) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(5), and one O(6) atom. The C(6,12)-O(5) bond length is 1.24 Å. The C(6,12)-O(6) bond length is 1.25 Å. In the seventh C site, C(7) is bonded in a bent 120 degrees geometry to one C(8), one O(7), and one O(8) atom. The C(7)-C(8) bond length is 1.49 Å. The C(7)-O(7) bond length is 1.27 Å. The C(7)-O(8) bond length is 1.26 Å. In the eighth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(20), one C(7), and one H(4) atom. The C(8)-C(20) bond length is 1.36 Å. The C(8)-H(4) bond length is 1.14 Å. In the ninth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(11); one C(3,9); and one H(2,5) atom. The C(10)-C(11) bond length is 1.32 Å. The C(10)-C(3,9) bond length is 1.48 Å. The C(10)-H(2,5) bond length is 1.14 Å. In the tenth C site, C(11) is bonded in a distorted trigonal planar geometry to one C(10); one C(6,12); and one H(3,6) atom. The C(11)-C(6,12) bond length is 1.50 Å. The C(11)-H(3,6) bond length is 1.14 Å. In the eleventh C site, C(15) is bonded in a bent 120 degrees geometry to one C(16), one O(15), and one O(16) atom. The C(15)-C(16) bond length is 1.48 Å. The C(15)-O(15) bond length is 1.26 Å. The C(15)-O(16) bond length is 1.25 Å. In the twelfth C site, C(16) is bonded in a distorted trigonal planar geometry to one C(15), one C(17), and one H(8) atom. The C(16)-C(17) bond length is 1.32 Å. The C(16)-H(8) bond length is 1.14 Å. In the thirteenth C site, C(17) is bonded in a distorted trigonal planar geometry to one C(16), one C(18), and one H(9) atom. The C(17)-C(18) bond length is 1.50 Å. The C(17)-H(9) bond length is 1.14 Å. In the fourteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(17), one O(17), and one O(18) atom. The C(18)-O(17) bond length is 1.24 Å. The C(18)-O(18) bond length is 1.25 Å. In the fifteenth C site, C(19) is bonded in a bent 120 degrees geometry to one C(20), one O(19), and one O(20) atom. The C(19)-C(20) bond length is 1.49 Å. The C(19)-O(19) bond length is 1.27 Å. The C(19)-O(20) bond length is 1.26 Å. In the sixteenth C site, C(20) is bonded in a bent 120 degrees geometry to one C(19) and one C(8) atom. In the seventeenth C site, C(21) is bonded in a bent 120 degrees geometry to one C(22), one O(21), and one O(22) atom. The C(21)-C(22) bond length is 1.48 Å. The C(21)-O(21) bond length is 1.26 Å. The C(21)-O(22) bond length is 1.25 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 H(10) atom. The C(22)-C(23) bond length is 1.32 Å. The C(22)-H(10) bond length is 1.14 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 H(11) atom. The C(23)-C(24) bond length is 1.50 Å. The C(23)-H(11) bond length is 1.14 Å. In the twentieth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one C(23), one O(23), and one O(24) atom. The C(24)-O(23) bond length is 1.24 Å. The C(24)-O(24) bond length is 1.25 Å. There are eight inequivalent H sites. In the first H site, H(1,7) is bonded in a single-bond geometry to one C(2,14) atom. In the second H site, H(2,5) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3,6) 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(8) is bonded in a single-bond geometry to one C(16) atom. In the sixth H site, H(9) is bonded in a single-bond geometry to one C(17) atom. In the seventh H site, H(10) is bonded in a single-bond geometry to one C(22) atom. In the eighth H site, H(11) is bonded in a single-bond geometry to one C(23) atom. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted L-shaped geometry to one Dy(1) and one C(1,13) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Dy(1) and one C(1,13) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Dy(1) and one C(3,9) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Dy(4) and one C(3,9) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Dy(4) and one C(6,12) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Dy(1) and one C(6,12) atom. In the seventh O site, O(7) is bonded in a distorted L-shaped geometry to one Dy(2) and one C(7) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Dy(2) and one C(7) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Dy(2) and one C(3,9) atom. The O(9)-C(3,9) bond length is 1.26 Å. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Dy(3) and one C(3,9) atom. The O(10)-C(3,9) bond length is 1.25 Å. In the eleventh O site, O(11) is bonded in a linear geometry to one Dy(3) and one C(6,12) atom. The O(11)-C(6,12) bond length is 1.24 Å. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Dy(2) and one C(6,12) atom. The O(12)-C(6,12) bond length is 1.25 Å. In the thirteenth O site, O(13) is bonded in a distorted L-shaped geometry to one Dy(3) and one C(1,13) atom. The O(13)-C(1,13) bond length is 1.27 Å. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one Dy(3) and one C(1,13) atom. The O(14)-C(1,13) bond length is 1.26 Å. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one Dy(3) and one C(15) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 150 degrees geometry to one Dy(2) and one C(15) atom. In the seventeenth O site, O(17) is bonded in a linear geometry to one Dy(2) and one C(18) atom. In the eighteenth O site, O(18) is bonded in a bent 120 degrees geometry to one Dy(3) and one C(18) atom. In the nineteenth O site, O(19) is bonded in a distorted L-shaped geometry to one Dy(4) and one C(19) atom. In the twentieth O site, O(20) is bonded in a distorted L-shaped geometry to one Dy(4) and one C(19) atom. In the twenty-first O site, O(21) is bonded in a distorted bent 150 degrees geometry to one Dy(4) and one C(21) atom. In the twenty-second O site, O(22) is bonded in a distorted bent 150 degrees geometry to one Dy(1) and one C(21) atom. In the twenty-third O site, O(23) is bonded in a linear geometry to one Dy(1) and one C(24) atom. In the twenty-fourth O site, O(24) is bonded in a bent 120 degrees geometry to one Dy(4) and one C(24) atom. Linkers: 1 [O]C(=O)/[C]=C/C([O])=O ,5 [O]C(=O)/C=C/C([O])=O. Metal clusters: 4 [Dy]. The MOF has largest included sphere 4.98 A, density 1.68 g/cm3, surface area 2645.51 m2/g, accessible volume 0.31 cm3/g

YUFLIW_clean

Mg2C16H10O17 is Indium-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four Mg2C16H10O17 clusters. Mg(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), one O(4), and one O(9) atom. The Mg(1)-O(1) bond length is 2.04 Å. The Mg(1)-O(2) bond length is 2.05 Å. The Mg(1)-O(4) bond length is 2.06 Å. The Mg(1)-O(9) bond length is 2.15 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(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.25 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 1.40 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one O(3) atom. The C(3)-O(3) bond length is 1.36 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(2) and one O(7) atom. The C(4)-O(7) bond length is 1.35 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(4), and one O(5) atom. The C(5)-C(6) bond length is 1.50 Å. The C(5)-O(4) bond length is 1.25 Å. The C(5)-O(5) bond length is 1.26 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(8) atom. The C(6)-C(7) bond length is 1.39 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 O(6) atom. The C(7)-O(6) bond length is 1.37 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(6) and one O(8) atom. The C(8)-O(8) bond length is 1.28 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 single-bond geometry to one O(6) atom. The H(2)-O(6) bond length is 0.82 Å. In the third H site, H(3) is bonded in a single-bond geometry to one O(9) atom. The H(3)-O(9) bond length is 0.87 Å. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(7) atom. The H(4)-O(7) bond length is 0.82 Å. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(8) atom. The H(5)-O(8) bond length is 0.82 Å. There are nine inequivalent O sites. In the first O site, O(9) is bonded in a distorted bent 120 degrees geometry to two equivalent Mg(1) and two equivalent H(3) atoms. In the second O site, O(1) is bonded in a bent 150 degrees geometry to one Mg(1) and one C(1) atom. In the third O site, O(2) is bonded in a distorted bent 120 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 one C(3) and one H(1) atom. In the fifth O site, O(4) is bonded in a 2-coordinate geometry to one Mg(1) and one C(5) atom. In the sixth O site, O(5) is bonded in a single-bond geometry to one C(5) atom. In the seventh O site, O(6) is bonded in a water-like geometry to one C(7) and one H(2) atom. In the eighth O site, O(7) is bonded in a water-like geometry to one C(4) and one H(4) atom. In the ninth O site, O(8) is bonded in a water-like geometry to one C(8) and one H(5) atom. Linkers: 9 [O]C(=O)c1c(O)c(O)c(C([O])=O)c(O)c1O. Metal clusters: 4 O.[C]1O[Mg]O[C]O[Mg]O1.[O][C]=O.[O][C]=O. RCSR code: dia. The MOF has largest included sphere 6.10 A, density 0.83 g/cm3, surface area 4110.25 m2/g, accessible volume 0.72 cm3/g

RONCIG_clean

Gd2Cu3(C4O5)6 crystallizes in the hexagonal P6/mcc space group. Gd(1) is bonded in a 9-coordinate geometry to three equivalent O(3) and six equivalent O(1) atoms. All Gd(1)-O(3) bond lengths are 2.52 Å. All Gd(1)-O(1) bond lengths are 2.45 Å. Cu(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. All Cu(1)-O(2) bond lengths are 1.96 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a single-bond geometry to one O(3) atom. The C(1)-O(3) bond length is 1.41 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(2)-O(1) bond length is 1.23 Å. The C(2)-O(2) bond length is 1.25 Å. There are three inequivalent O sites. In the first O site, O(3) is bonded in a distorted trigonal planar geometry to one Gd(1) and two equivalent C(1) atoms. In the second O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Gd(1) and one C(2) atom. In the third O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(2) atom. Linkers: 12 [O]C(=O)[C]O[C]C([O])=O. Metal clusters: 4 [Gd] ,6 [Cu]. The MOF has largest included sphere 9.09 A, density 1.45 g/cm3, surface area 3102.14 m2/g, accessible volume 0.39 cm3/g

YOZNAE_clean

CuH2(C3O2)2 crystallizes in the cubic Fm-3m space group. Cu(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(1) atoms. All Cu(1)-O(1) bond lengths are 1.94 Å. There are three inequivalent C sites. In the first C site, C(3) is bonded in a distorted single-bond geometry to two equivalent C(1) and one H(1) atom. Both C(3)-C(1) bond lengths are 1.39 Å. The C(3)-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(1) and two equivalent O(1) atoms. The C(2)-C(1) bond length is 1.50 Å. Both C(2)-O(1) bond lengths are 1.26 Å. In the third C site, C(1) is bonded in a trigonal planar geometry to one C(2) and two equivalent C(3) atoms. H(1) is bonded in a single-bond geometry to one C(3) atom. O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(2) atom. Linkers: 32 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 24 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: tbo. The MOF has largest included sphere 13.27 A, density 0.88 g/cm3, surface area 3149.74 m2/g, accessible volume 0.80 cm3/g

ERUNOW_clean

Co8C56N8H44O21(C3H2)8(C4H3)8 is Indium-derived structured and crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of sixteen 2,3-dimethyl-1,3-butadiene molecules; sixteen C4H3 clusters; and four Co8C56N8H44O21 clusters. In each C4H3 cluster, there are eight inequivalent C sites. In the first C site, C(18) is bonded in a trigonal planar geometry to one C(15), one C(19), and one C(23) atom. The C(18)-C(15) bond length is 1.48 Å. The C(18)-C(19) bond length is 1.40 Å. The C(18)-C(23) bond length is 1.39 Å. In the second C site, C(19) is bonded in a distorted single-bond geometry to one C(18) and one H(14) atom. The C(19)-H(14) bond length is 0.95 Å. In the third C site, C(23) is bonded in a distorted single-bond geometry to one C(18) and one H(17) atom. The C(23)-H(17) bond length is 0.95 Å. In the fourth C site, C(26) is bonded in a distorted single-bond geometry to one C(15) and one H(19) atom. The C(26)-C(15) bond length is 1.48 Å. The C(26)-H(19) bond length is 0.95 Å. In the fifth C site, C(27) is bonded in a distorted single-bond geometry to one C(15) and one H(20) atom. The C(27)-C(15) bond length is 1.31 Å. The C(27)-H(20) bond length is 0.95 Å. In the sixth C site, C(14) is bonded in a distorted single-bond geometry to one C(15) and one H(11,12) atom. The C(14)-C(15) bond length is 1.39 Å. The C(14)-H(11,12) bond length is 0.95 Å. In the seventh C site, C(15) is bonded in a 5-coordinate geometry to one C(14), one C(16), one C(18), one C(26), and one C(27) atom. The C(15)-C(16) bond length is 1.43 Å. In the eighth C site, C(16) is bonded in a distorted single-bond geometry to one C(15) and one H(11,12) atom. The C(16)-H(11,12) bond length is 0.95 Å. There are five inequivalent H sites. In the first H site, H(11,12) is bonded in a single-bond geometry to one C(14) atom. In the second H site, H(14) is bonded in a single-bond geometry to one C(19) atom. In the third H site, H(17) is bonded in a single-bond geometry to one C(23) atom. In the fourth H site, H(19) is bonded in a single-bond geometry to one C(26) atom. In the fifth H site, H(20) is bonded in a single-bond geometry to one C(27) atom. In each Co8C56N8H44O21 cluster, there are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one N(1), one N(2), one O(1), one O(3), and one O(5) atom to form corner-sharing CoN2O3 square pyramids. The Co(1)-N(1) bond length is 2.14 Å. The Co(1)-N(2) bond length is 2.13 Å. The Co(1)-O(1) bond length is 2.06 Å. The Co(1)-O(3) bond length is 2.07 Å. The Co(1)-O(5) bond length is 2.07 Å. In the second Co site, Co(2) is bonded to one O(2), one O(4), one O(6), and two equivalent O(5) atoms to form CoO5 square pyramids that share a cornercorner with one Co(2)O5 square pyramid, corners with two equivalent Co(1)N2O3 square pyramids, and edges with two equivalent Co(2)O5 square pyramids. The Co(2)-O(2) bond length is 2.03 Å. The Co(2)-O(4) bond length is 2.10 Å. The Co(2)-O(6) bond length is 2.20 Å. There is one shorter (2.02 Å) and one longer (2.08 Å) Co(2)-O(5) bond length. There are fourteen inequivalent C sites. In the first C site, C(17) is bonded in a 2-coordinate geometry to one N(2) and one H(13) atom. The C(17)-N(2) bond length is 1.36 Å. The C(17)-H(13) bond length is 0.95 Å. In the second C site, C(20) is bonded in a distorted single-bond geometry to one C(21) and one H(15) atom. The C(20)-C(21) bond length is 1.39 Å. The C(20)-H(15) bond length is 0.95 Å. In the third 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 1.50 Å. In the fourth C site, C(22) is bonded in a distorted single-bond geometry to one C(21) and one H(16) atom. The C(22)-H(16) bond length is 0.95 Å. In the fifth C site, C(24) is bonded in a distorted bent 120 degrees geometry to one C(21), one O(3), and one O(4) atom. The C(24)-O(3) bond length is 1.25 Å. The C(24)-O(4) bond length is 1.28 Å. In the sixth C site, C(25) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(18) atom. The C(25)-N(2) bond length is 1.40 Å. The C(25)-H(18) bond length is 0.95 Å. In the seventh C site, C(28) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(21) atom. The C(28)-N(2) bond length is 1.25 Å. The C(28)-H(21) bond length is 0.95 Å. In the eighth C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(2) atom. The C(1)-N(1) bond length is 1.32 Å. The C(1)-H(2) bond length is 0.95 Å. In the ninth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(5) atom. The C(5)-N(1) bond length is 1.34 Å. The C(5)-H(5) bond length is 0.95 Å. In the tenth C site, C(8) is bonded in a distorted single-bond geometry to one C(9) and one H(7,8) atom. The C(8)-C(9) bond length is 1.39 Å. The C(8)-H(7,8) bond length is 0.95 Å. In the eleventh 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 1.37 Å. The C(9)-C(12) bond length is 1.50 Å. In the twelfth C site, C(10) is bonded in a distorted single-bond geometry to one C(9) and one H(7,8) atom. The C(10)-H(7,8) bond length is 0.95 Å. In the thirteenth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(1), and one O(2) atom. The C(12)-O(1) bond length is 1.26 Å. The C(12)-O(2) bond length is 1.26 Å. In the fourteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(10) atom. The C(13)-N(2) bond length is 1.31 Å. The C(13)-H(10) 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 Co(1), one C(1), and one C(5) atom. In the second N site, N(2) is bonded in a 5-coordinate geometry to one Co(1), one C(13), one C(17), one C(25), and one C(28) atom. There are ten inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(5) atom. The H(1)-O(5) bond length is 0.85 Å. In the second H site, H(2) is bonded in a single-bond geometry to one C(1) atom. In the third H site, H(5) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(7,8) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(10) is bonded in a single-bond geometry to one C(13) atom. In the sixth H site, H(13) is bonded in a single-bond geometry to one C(17) atom. In the seventh H site, H(15) is bonded in a single-bond geometry to one C(20) atom. In the eighth H site, H(16) is bonded in a single-bond geometry to one C(22) atom. In the ninth H site, H(18) is bonded in a single-bond geometry to one C(25) atom. In the tenth H site, H(21) is bonded in a single-bond geometry to one C(28) 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 Co(1) and one C(12) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Co(2) and one C(12) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Co(1) and one C(24) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one C(24) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Co(1), two equivalent Co(2), and one H(1) atom. In the sixth O site, O(6) is bonded in a square co-planar geometry to four equivalent Co(2) atoms. Linkers: 16 [O]C(=O)c1ccc(-c2ccncc2)cc1 ,8 [O]C(=O)c1ccc(cc1)[C@]12[C@@H]3[C@H]1[C@H]1[C@@H]3[N@@]31[C@H]1[C@@H]2[CH][C@@H]31 ,8 [O]C(=O)c1ccc(cc1)[C@]12[C@@H]3[C@H]1[C@H]1[C@@H]3[N@@]31[C@@H]1[C@H]2[CH][C@H]31. Metal clusters: 3 O[Co]1O[C]O[Co]O[C]O[Co](O)O[C]O[Co]O[C]O[Co@]2(O)O[C]O[Co]O[C]O[Co@@](O)(O[C]O[Co]O[C]O1)O2 ,1 O[Co]1O[C]O[Co]O[C]O[Co@]2(O)O[C]O[Co]O[C]O[Co](O)O[C]O[Co]O[C]O[Co@](O)(O[C]O[Co]O[C]O1)O2. The MOF has largest included sphere 9.74 A, density 0.88 g/cm3, surface area 3979.79 m2/g, accessible volume 0.68 cm3/g

LAGWEX_clean_h

CdH4(C2O)4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one O(2), one O(3), one O(4), one O(6), and two equivalent O(1) atoms to form distorted edge-sharing CdO6 pentagonal pyramids. The Cd(1)-O(2) bond length is 2.44 Å. The Cd(1)-O(3) bond length is 2.30 Å. The Cd(1)-O(4) bond length is 2.50 Å. The Cd(1)-O(6) bond length is 2.24 Å. There is one shorter (2.35 Å) and one longer (2.38 Å) Cd(1)-O(1) bond length. In the second Cd site, Cd(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form edge-sharing CdO6 octahedra. Both Cd(2)-O(2) bond lengths are 2.38 Å. Both Cd(2)-O(4) bond lengths are 2.28 Å. Both Cd(2)-O(5) bond lengths are 2.19 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.26 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(10), and one C(6) atom. The C(2)-C(10) bond length is 1.39 Å. The C(2)-C(6) bond length is 1.38 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(6), one C(8), and one H(1) atom. The C(3)-C(6) bond length is 1.39 Å. The C(3)-C(8) bond length is 1.38 Å. The C(3)-H(1) bond length is 1.14 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(6) atom. The C(4)-C(5) bond length is 1.50 Å. The C(4)-O(4) bond length is 1.25 Å. The C(4)-O(6) bond length is 1.24 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(12), one C(4), and one C(9) atom. The C(5)-C(12) bond length is 1.39 Å. The C(5)-C(9) bond length is 1.39 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(2), one C(3), and one H(2) atom. The C(6)-H(2) bond length is 1.14 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(3), and one O(5) atom. The C(7)-C(8) bond length is 1.53 Å. The C(7)-O(3) bond length is 1.25 Å. The C(7)-O(5) bond length is 1.27 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(11), one C(3), and one C(7) atom. The C(8)-C(11) bond length is 1.39 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(12), one C(5), and one H(3) atom. The C(9)-C(12) bond length is 1.39 Å. The C(9)-H(3) bond length is 1.14 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(11), one C(2), and one H(4) atom. The C(10)-C(11) bond length is 1.38 Å. The C(10)-H(4) bond length is 1.14 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal planar geometry to one C(10), one C(8), and one H(5) atom. The C(11)-H(5) bond length is 1.14 Å. In the twelfth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(5), one C(9), and one H(6) atom. The C(12)-H(6) bond length is 1.14 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(6) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(9) atom. In the fourth H site, H(4) is bonded in a 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. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to two equivalent Cd(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Cd(1), one Cd(2), and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cd(1) and one C(7) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Cd(1), one Cd(2), and one C(4) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Cd(2) and one C(7) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one Cd(1) and one C(4) atom. Linkers: 6 [O]C(=O)c1ccc(C([O])=O)cc1. Metal clusters: 6 [Cd]. The MOF has largest included sphere 6.68 A, density 1.38 g/cm3, surface area 3225.30 m2/g, accessible volume 0.38 cm3/g

FECYUJ_clean

Zn4C36H18O13 crystallizes in the triclinic P-1 space group. The structure consists of a Zn4C36H18O13 framework. There are eight inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(1), one O(20), one O(5), and one O(7) atom to form corner-sharing ZnO4 tetrahedra. The Zn(1)-O(1) bond length is 1.93 Å. The Zn(1)-O(20) bond length is 1.98 Å. The Zn(1)-O(5) bond length is 1.94 Å. The Zn(1)-O(7) bond length is 1.95 Å. In the second Zn site, Zn(2) is bonded to one O(1), one O(10), one O(13), and one O(9) atom to form corner-sharing ZnO4 tetrahedra. The Zn(2)-O(1) bond length is 1.92 Å. The Zn(2)-O(10) bond length is 1.93 Å. The Zn(2)-O(13) bond length is 1.97 Å. The Zn(2)-O(9) bond length is 1.97 Å. In the third Zn site, Zn(3) is bonded to one O(1), one O(21), one O(4), and one O(6) atom to form corner-sharing ZnO4 tetrahedra. The Zn(3)-O(1) bond length is 1.93 Å. The Zn(3)-O(21) bond length is 1.96 Å. The Zn(3)-O(4) bond length is 1.93 Å. The Zn(3)-O(6) bond length is 1.97 Å. In the fourth Zn site, Zn(4) is bonded in a rectangular see-saw-like geometry to one O(1), one O(17), one O(23), and one O(24) atom. The Zn(4)-O(1) bond length is 2.03 Å. The Zn(4)-O(17) bond length is 2.08 Å. The Zn(4)-O(23) bond length is 2.14 Å. The Zn(4)-O(24) bond length is 2.11 Å. In the fifth Zn site, Zn(5) is bonded to one O(12), one O(18), one O(19), and one O(2) atom to form corner-sharing ZnO4 tetrahedra. The Zn(5)-O(12) bond length is 1.92 Å. The Zn(5)-O(18) bond length is 1.97 Å. The Zn(5)-O(19) bond length is 1.95 Å. The Zn(5)-O(2) bond length is 1.94 Å. In the sixth Zn site, Zn(6) is bonded to one O(14), one O(16), one O(2), and one O(8) atom to form corner-sharing ZnO4 tetrahedra. The Zn(6)-O(14) bond length is 1.95 Å. The Zn(6)-O(16) bond length is 1.91 Å. The Zn(6)-O(2) bond length is 1.93 Å. The Zn(6)-O(8) bond length is 1.98 Å. In the seventh Zn site, Zn(7) is bonded to one O(11), one O(15), one O(2), and one O(3) atom to form corner-sharing ZnO4 tetrahedra. The Zn(7)-O(11) bond length is 1.94 Å. The Zn(7)-O(15) bond length is 1.97 Å. The Zn(7)-O(2) bond length is 1.92 Å. The Zn(7)-O(3) bond length is 1.97 Å. In the eighth Zn site, Zn(8) is bonded in a distorted see-saw-like geometry to one O(2), one O(22), one O(25), and one O(26) atom. The Zn(8)-O(2) bond length is 2.02 Å. The Zn(8)-O(22) bond length is 2.05 Å. The Zn(8)-O(25) bond length is 2.11 Å. The Zn(8)-O(26) bond length is 2.10 Å. There are seventy-two inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(10), and one O(17) atom. The C(1)-C(7) bond length is 1.52 Å. The C(1)-O(10) bond length is 1.25 Å. The C(1)-O(17) bond length is 1.24 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(11), and one O(22) atom. The C(2)-C(11) bond length is 1.52 Å. The C(2)-O(11) bond length is 1.29 Å. The C(2)-O(22) bond length is 1.22 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(18), one O(3), and one O(8) atom. The C(3)-C(18) bond length is 1.49 Å. The C(3)-O(3) bond length is 1.25 Å. The C(3)-O(8) bond length is 1.25 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(21), and one O(7) atom. The C(4)-C(14) bond length is 1.48 Å. The C(4)-O(21) bond length is 1.26 Å. The C(4)-O(7) bond length is 1.26 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(12), one C(14), and one H(1) atom. The C(5)-C(12) bond length is 1.41 Å. The C(5)-C(14) bond length is 1.37 Å. The C(5)-H(1) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(7) and one H(2) atom. The C(6)-C(7) bond length is 1.42 Å. The C(6)-H(2) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(1), one C(10), and one C(6) atom. The C(7)-C(10) bond length is 1.36 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(16), one C(18), and one H(3) atom. The C(8)-C(16) bond length is 1.42 Å. The C(8)-C(18) bond length is 1.37 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(13), one C(33), and one H(4) atom. The C(9)-C(13) bond length is 1.42 Å. The C(9)-C(33) bond length is 1.37 Å. The C(9)-H(4) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(52), one C(7), and one H(5) atom. The C(10)-C(52) bond length is 1.40 Å. The C(10)-H(5) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(17), one C(2), and one C(48) atom. The C(11)-C(17) bond length is 1.38 Å. The C(11)-C(48) bond length is 1.38 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(16), one C(41), and one C(5) atom. The C(12)-C(16) bond length is 1.41 Å. The C(12)-C(41) bond length is 1.42 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(15), one C(52), and one C(9) atom. The C(13)-C(15) bond length is 1.42 Å. The C(13)-C(52) bond length is 1.41 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(4), one C(5), and one C(62) atom. The C(14)-C(62) bond length is 1.41 Å. In the fifteenth C site, C(15) is bonded in a single-bond geometry to one C(13) 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 trigonal planar geometry to one C(12), one C(57), and one C(8) atom. The C(16)-C(57) bond length is 1.38 Å. In the seventeenth C site, C(17) is bonded in a distorted single-bond geometry to one C(11) and one H(7) atom. The C(17)-H(7) bond length is 0.93 Å. In the eighteenth C site, C(18) is bonded in a trigonal planar geometry to one C(3), one C(30), and one C(8) atom. The C(18)-C(30) bond length is 1.39 Å. In the nineteenth C site, C(19) is bonded in a trigonal planar geometry to one C(20), one C(31), and one C(51) atom. The C(19)-C(20) bond length is 1.42 Å. The C(19)-C(31) bond length is 1.42 Å. The C(19)-C(51) bond length is 1.42 Å. In the twentieth C site, C(20) is bonded in a distorted single-bond geometry to one C(19), one C(36), and one H(8) atom. The C(20)-C(36) bond length is 1.37 Å. The C(20)-H(8) bond length is 0.93 Å. In the twenty-first C site, C(21) is bonded in a single-bond geometry to one C(27), one C(42), and one H(9) atom. The C(21)-C(27) bond length is 1.40 Å. The C(21)-C(42) bond length is 1.37 Å. The C(21)-H(9) bond length is 0.93 Å. In the twenty-second C site, C(22) is bonded in a single-bond geometry to one C(23), one C(25), and one H(10) atom. The C(22)-C(23) bond length is 1.37 Å. The C(22)-C(25) bond length is 1.41 Å. The C(22)-H(10) bond length is 0.93 Å. In the twenty-third C site, C(23) is bonded in a distorted trigonal planar geometry to one C(22), one C(24), and one H(11) atom. The C(23)-C(24) bond length is 1.40 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(29), and one C(45) atom. The C(24)-C(29) bond length is 1.50 Å. The C(24)-C(45) bond length is 1.37 Å. In the twenty-fifth C site, C(25) is bonded in a trigonal planar geometry to one C(22), one C(39), and one C(43) atom. The C(25)-C(39) bond length is 1.40 Å. The C(25)-C(43) bond length is 1.42 Å. In the twenty-sixth C site, C(26) is bonded in a trigonal planar geometry to one C(28), one C(38), and one C(53) atom. The C(26)-C(28) bond length is 1.39 Å. The C(26)-C(38) bond length is 1.50 Å. The C(26)-C(53) bond length is 1.38 Å. In the twenty-seventh C site, C(27) is bonded in a trigonal planar geometry to one C(21), one C(50), and one C(55) atom. The C(27)-C(50) bond length is 1.41 Å. The C(27)-C(55) bond length is 1.43 Å. In the twenty-eighth C site, C(28) is bonded in a distorted single-bond geometry to one C(26) and one H(12) atom. The C(28)-H(12) bond length is 0.93 Å. In the twenty-ninth C site, C(29) is bonded in a distorted bent 120 degrees geometry to one C(24), one O(24), and one O(5) atom. The C(29)-O(24) bond length is 1.25 Å. The C(29)-O(5) bond length is 1.24 Å. In the thirtieth C site, C(30) is bonded in a single-bond geometry to one C(18) and one H(13) atom. The C(30)-H(13) bond length is 0.93 Å. In the thirty-first C site, C(31) is bonded in a single-bond geometry to one C(19) 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 trigonal planar geometry to one C(34), one C(40), and one H(15) atom. The C(32)-C(34) bond length is 1.34 Å. The C(32)-C(40) bond length is 1.40 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(37), one C(58), and one C(9) atom. The C(33)-C(37) bond length is 1.49 Å. The C(33)-C(58) bond length is 1.44 Å. In the thirty-fourth C site, C(34) is bonded in a distorted single-bond geometry to one C(32), one C(43), and one H(16) atom. The C(34)-C(43) bond length is 1.45 Å. The C(34)-H(16) bond length is 0.93 Å. In the thirty-fifth C site, C(35) is bonded in a distorted bent 120 degrees geometry to one C(42), one O(6), and one O(9) atom. The C(35)-C(42) bond length is 1.49 Å. The C(35)-O(6) bond length is 1.25 Å. The C(35)-O(9) bond length is 1.26 Å. In the thirty-sixth C site, C(36) is bonded in a trigonal planar geometry to one C(20), one C(46), and one C(47) atom. The C(36)-C(46) bond length is 1.50 Å. The C(36)-C(47) bond length is 1.42 Å. In the thirty-seventh C site, C(37) is bonded in a distorted bent 120 degrees geometry to one C(33), one O(12), and one O(25) atom. The C(37)-O(12) bond length is 1.27 Å. The C(37)-O(25) bond length is 1.23 Å. In the thirty-eighth C site, C(38) is bonded in a distorted bent 120 degrees geometry to one C(26), one O(23), and one O(4) atom. The C(38)-O(23) bond length is 1.23 Å. The C(38)-O(4) bond length is 1.29 Å. In the thirty-ninth C site, C(39) is bonded in a distorted single-bond geometry to one C(25), one C(40), and one H(17) atom. The C(39)-C(40) bond length is 1.38 Å. The C(39)-H(17) bond length is 0.93 Å. In the fortieth C site, C(40) is bonded in a trigonal planar geometry to one C(32), one C(39), and one C(44) atom. The C(40)-C(44) bond length is 1.51 Å. In the forty-first C site, C(41) is bonded in a distorted single-bond geometry to one C(12) and one H(18) atom. The C(41)-H(18) bond length is 0.93 Å. In the forty-second C site, C(42) is bonded in a trigonal planar geometry to one C(21), one C(35), and one C(56) atom. The C(42)-C(56) bond length is 1.40 Å. In the forty-third C site, C(43) is bonded in a trigonal planar geometry to one C(25), one C(34), and one C(45) atom. The C(43)-C(45) bond length is 1.42 Å. In the forty-fourth C site, C(44) is bonded in a distorted bent 120 degrees geometry to one C(40), one O(14), and one O(19) atom. The C(44)-O(14) bond length is 1.26 Å. The C(44)-O(19) bond length is 1.26 Å. In the forty-fifth C site, C(45) is bonded in a distorted trigonal planar geometry to one C(24), one C(43), and one H(19) atom. The C(45)-H(19) bond length is 0.93 Å. In the forty-sixth C site, C(46) is bonded in a distorted bent 120 degrees geometry to one C(36), one O(15), and one O(18) atom. The C(46)-O(15) bond length is 1.27 Å. The C(46)-O(18) bond length is 1.24 Å. In the forty-seventh C site, C(47) is bonded in a distorted trigonal planar geometry to one C(36), one C(49), and one H(20) atom. The C(47)-C(49) bond length is 1.33 Å. The C(47)-H(20) bond length is 0.93 Å. In the forty-eighth C site, C(48) is bonded in a distorted single-bond geometry to one C(11), one C(50), and one H(21) atom. The C(48)-C(50) bond length is 1.39 Å. The C(48)-H(21) bond length is 0.93 Å. In the forty-ninth C site, C(49) is bonded in a distorted trigonal planar geometry to one C(47), one C(51), and one H(22) atom. The C(49)-C(51) bond length is 1.44 Å. The C(49)-H(22) bond length is 0.93 Å. In the fiftieth C site, C(50) is bonded in a trigonal planar geometry to one C(27), one C(48), and one C(54) atom. The C(50)-C(54) bond length is 1.40 Å. In the fifty-first C site, C(51) is bonded in a trigonal planar geometry to one C(19), one C(49), and one C(53) atom. The C(51)-C(53) bond length is 1.41 Å. In the fifty-second C site, C(52) is bonded in a trigonal planar geometry to one C(10), one C(13), and one C(67) atom. The C(52)-C(67) bond length is 1.41 Å. In the fifty-third C site, C(53) is bonded in a distorted trigonal planar geometry to one C(26), one C(51), and one H(23) atom. The C(53)-H(23) bond length is 0.93 Å. In the fifty-fourth C site, C(54) is bonded in a distorted single-bond geometry to one C(50) and one H(24) atom. The C(54)-H(24) bond length is 0.93 Å. In the fifty-fifth C site, C(55) is bonded in a single-bond geometry to one C(27) and one H(25) atom. The C(55)-H(25) bond length is 0.93 Å. In the fifty-sixth C site, C(56) is bonded in a single-bond geometry to one C(42) and one H(26) atom. The C(56)-H(26) bond length is 0.93 Å. In the fifty-seventh C site, C(57) is bonded in a single-bond geometry to one C(16) and one H(27) atom. The C(57)-H(27) bond length is 0.93 Å. In the fifty-eighth C site, C(58) is bonded in a distorted trigonal planar geometry to one C(33), one C(67), and one H(28) atom. The C(58)-C(67) bond length is 1.36 Å. The C(58)-H(28) bond length is 0.93 Å. In the fifty-ninth C site, C(59) is bonded in a single-bond geometry to one C(60) and one H(29) atom. The C(59)-C(60) bond length is 1.41 Å. The C(59)-H(29) bond length is 0.93 Å. In the sixtieth C site, C(60) is bonded in a trigonal planar geometry to one C(59), one C(65), and one C(70) atom. The C(60)-C(65) bond length is 1.41 Å. The C(60)-C(70) bond length is 1.41 Å. In the sixty-first C site, C(61) is bonded in a distorted bent 120 degrees geometry to one C(63), one O(13), and one O(20) atom. The C(61)-C(63) bond length is 1.49 Å. The C(61)-O(13) bond length is 1.27 Å. The C(61)-O(20) bond length is 1.23 Å. In the sixty-second C site, C(62) is bonded in a distorted single-bond geometry to one C(14) and one H(30) atom. The C(62)-H(30) bond length is 0.93 Å. In the sixty-third C site, C(63) is bonded in a trigonal planar geometry to one C(61), one C(65), and one C(68) atom. The C(63)-C(65) bond length is 1.37 Å. The C(63)-C(68) bond length is 1.41 Å. In the sixty-fourth C site, C(64) is bonded in a distorted bent 120 degrees geometry to one C(66), one O(16), and one O(26) atom. The C(64)-C(66) bond length is 1.52 Å. The C(64)-O(16) bond length is 1.28 Å. The C(64)-O(26) bond length is 1.21 Å. In the sixty-fifth C site, C(65) is bonded in a single-bond geometry to one C(60), one C(63), and one H(31) atom. The C(65)-H(31) bond length is 0.93 Å. In the sixty-sixth C site, C(66) is bonded in a trigonal planar geometry to one C(64), one C(69), and one C(71) atom. The C(66)-C(69) bond length is 1.35 Å. The C(66)-C(71) bond length is 1.42 Å. In the sixty-seventh C site, C(67) is bonded in a distorted trigonal planar geometry to one C(52), one C(58), and one H(32) atom. The C(67)-H(32) bond length is 0.93 Å. In the sixty-eighth C site, C(68) is bonded in a distorted single-bond geometry to one C(63) and one H(33) atom. The C(68)-H(33) bond length is 0.93 Å. In the sixty-ninth C site, C(69) is bonded in a distorted single-bond geometry to one C(66), one C(70), and one H(34) atom. The C(69)-C(70) bond length is 1.41 Å. The C(69)-H(34) bond length is 0.93 Å. In the seventieth C site, C(70) is bonded in a trigonal planar geometry to one C(60), one C(69), and one C(72) atom. The C(70)-C(72) bond length is 1.40 Å. In the seventy-first C site, C(71) is bonded in a distorted single-bond geometry to one C(66) and one H(35) atom. The C(71)-H(35) bond length is 0.93 Å. In the seventy-second C site, C(72) is bonded in a distorted single-bond geometry to one C(70) and one H(36) atom. The C(72)-H(36) bond length is 0.93 Å. There are thirty-six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(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(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(15) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(17) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(20) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(21) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(22) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(23) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(28) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(30) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(31) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(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(39) atom. In the eighteenth H site, H(18) is bonded in a single-bond geometry to one C(41) atom. In the nineteenth H site, H(19) is bonded in a single-bond geometry to one C(45) atom. In the twentieth H site, H(20) is bonded in a single-bond geometry to one C(47) atom. In the twenty-first H site, H(21) is bonded in a single-bond geometry to one C(48) atom. In the twenty-second H site, H(22) is bonded in a single-bond geometry to one C(49) atom. In the twenty-third H site, H(23) is bonded in a single-bond geometry to one C(53) atom. In the twenty-fourth H site, H(24) is bonded in a single-bond geometry to one C(54) atom. In the twenty-fifth H site, H(25) is bonded in a single-bond geometry to one C(55) atom. In the twenty-sixth H site, H(26) is bonded in a single-bond geometry to one C(56) atom. In the twenty-seventh H site, H(27) is bonded in a single-bond geometry to one C(57) atom. In the twenty-eighth H site, H(28) is bonded in a single-bond geometry to one C(58) atom. In the twenty-ninth H site, H(29) is bonded in a single-bond geometry to one C(59) atom. In the thirtieth H site, H(30) is bonded in a single-bond geometry to one C(62) atom. In the thirty-first H site, H(31) is bonded in a single-bond geometry to one C(65) atom. In the thirty-second H site, H(32) is bonded in a single-bond geometry to one C(67) atom. In the thirty-third H site, H(33) is bonded in a single-bond geometry to one C(68) atom. In the thirty-fourth H site, H(34) is bonded in a single-bond geometry to one C(69) atom. In the thirty-fifth H site, H(35) is bonded in a single-bond geometry to one C(71) atom. In the thirty-sixth H site, H(36) is bonded in a single-bond geometry to one C(72) atom. There are twenty-six inequivalent O sites. In the first O site, O(1) is bonded in a tetrahedral geometry to one Zn(1), one Zn(2), one Zn(3), and one Zn(4) atom. In the second O site, O(2) is bonded in a tetrahedral geometry to one Zn(5), one Zn(6), one Zn(7), and one Zn(8) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(7) and one C(3) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(38) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(29) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(35) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(4) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one Zn(6) and one C(3) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(35) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(1) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Zn(7) and one C(2) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Zn(5) and one C(37) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(61) atom. In the fourteenth O site, O(14) is bonded in a bent 120 degrees geometry to one Zn(6) and one C(44) atom. In the fifteenth O site, O(15) is bonded in a bent 120 degrees geometry to one Zn(7) and one C(46) atom. In the sixteenth O site, O(16) is bonded in a bent 120 degrees geometry to one Zn(6) and one C(64) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Zn(4) and one C(1) atom. In the eighteenth O site, O(18) is bonded in a bent 120 degrees geometry to one Zn(5) and one C(46) atom. In the nineteenth O site, O(19) is bonded in a bent 120 degrees geometry to one Zn(5) and one C(44) atom. In the twentieth O site, O(20) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(61) atom. In the twenty-first O site, O(21) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(4) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Zn(8) and one C(2) atom. In the twenty-third O site, O(23) is bonded in a distorted bent 120 degrees geometry to one Zn(4) and one C(38) atom. In the twenty-fourth O site, O(24) is bonded in a distorted bent 150 degrees geometry to one Zn(4) and one C(29) atom. In the twenty-fifth O site, O(25) is bonded in a distorted bent 120 degrees geometry to one Zn(8) and one C(37) atom. In the twenty-sixth O site, O(26) is bonded in a distorted bent 120 degrees geometry to one Zn(8) and one C(64) atom. Linkers: 12 [O]C(=O)c1ccc2cc(C([O])=O)ccc2c1. Metal clusters: 4 [C]1O[Zn]2O[C]O[Zn@]34O[C]O[Zn](O1)O[C]O[Zn@](O[C]O2)(O[C]O3)O4. RCSR code: pcu. The MOF has largest included sphere 9.54 A, density 0.93 g/cm3, surface area 3877.97 m2/g, accessible volume 0.76 cm3/g

LUXFOA_clean

Mn7C30H6(NO2)12 crystallizes in the cubic Fm-3 space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted octahedral geometry to three equivalent N(1) and three equivalent O(1) atoms. All Mn(1)-N(1) bond lengths are 2.14 Å. All Mn(1)-O(1) bond lengths are 2.19 Å. In the second Mn site, Mn(2) is bonded in a square co-planar geometry to four equivalent O(2) atoms. All Mn(2)-O(2) bond lengths are 2.11 Å. There are three inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one N(1) atom. The C(1)-N(1) bond length is 1.37 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(2)-O(1) bond length is 1.27 Å. The C(2)-O(2) bond length is 1.25 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to two equivalent N(1) and one H(1) atom. Both C(3)-N(1) bond lengths are 1.33 Å. The C(3)-H(1) bond length is 0.95 Å. N(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one C(1), and one C(3) atom. H(1) is bonded in a single-bond geometry to one C(3) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Mn(2) and one C(2) atom. Linkers: 24 [O]C(=O)[C]1N=CN=C1C([O])=O ,24 [O]C(=O)C1=C(C([O])=O)N=C[N]1. Metal clusters: 56 [Mn]. The MOF has largest included sphere 13.74 A, density 0.95 g/cm3, surface area 3254.74 m2/g, accessible volume 0.69 cm3/g

VICYOX_clean

Zn3C32H12(N2O9)2 crystallizes in the triclinic P-1 space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(2), one O(3), one O(5), and one O(8) atom to form distorted corner-sharing ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 79°. The Zn(1)-O(2) bond length is 1.97 Å. The Zn(1)-O(3) bond length is 2.00 Å. The Zn(1)-O(5) bond length is 2.01 Å. The Zn(1)-O(8) bond length is 1.99 Å. In the second Zn site, Zn(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(7) atoms to form corner-sharing ZnO6 octahedra. Both Zn(2)-O(1) bond lengths are 2.01 Å. Both Zn(2)-O(3) bond lengths are 2.25 Å. Both Zn(2)-O(7) bond lengths are 2.04 Å. There are sixteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.26 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.39 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 1.38 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(8) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-C(8) bond length is 1.50 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4), one C(6), and one H(2) atom. The C(5)-C(6) bond length is 1.37 Å. The C(5)-H(2) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(5), one C(7), and one N(1) atom. The C(6)-C(7) bond length is 1.37 Å. The C(6)-N(1) bond length is 1.52 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(2), one C(6), and one H(3) atom. The C(7)-H(3) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a bent 120 degrees geometry to one C(4), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.29 Å. The C(8)-O(4) bond length is 1.23 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(10), one C(14), and one N(2) atom. The C(9)-C(10) bond length is 1.37 Å. The C(9)-C(14) bond length is 1.38 Å. The C(9)-N(2) bond length is 1.59 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 1.37 Å. The C(10)-H(4) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(15) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-C(15) bond length is 1.52 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(11), one C(13), and one H(5) atom. The C(12)-C(13) bond length is 1.38 Å. The C(12)-H(5) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(16) atom. The C(13)-C(14) bond length is 1.37 Å. The C(13)-C(16) bond length is 1.51 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13), one C(9), and one H(6) atom. The C(14)-H(6) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a bent 120 degrees geometry to one C(11), one O(5), and one O(6) atom. The C(15)-O(5) bond length is 1.24 Å. The C(15)-O(6) bond length is 1.26 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(13), one O(7), and one O(8) atom. The C(16)-O(7) bond length is 1.23 Å. The C(16)-O(8) bond length is 1.27 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one C(6), one N(2), and one O(9) atom. The N(1)-N(2) bond length is 1.19 Å. The N(1)-O(9) bond length is 1.26 Å. In the second N site, N(2) is bonded in a water-like geometry to one C(9) and one N(1) 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(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. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zn(2) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Zn(1), one Zn(2), and one C(8) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(8) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one Zn(1) and one C(15) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one C(15) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Zn(2) and one C(16) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(16) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one N(1) atom. Linkers: 2 [O]C(=O)c1cc([N]N([O])c2cc(C([O])=O)cc(C([O])=O)c2)cc(C([O])=O)c1. Metal clusters: 1 O=[C]O[Zn]1(O[C]=O)O[C]O[Zn]2(O[C]O1)O[C]O[Zn](O[C]=O)(O[C]=O)O[C]O2. RCSR code: flu. The MOF has largest included sphere 4.25 A, density 1.46 g/cm3, surface area 3517.08 m2/g, accessible volume 0.32 cm3/g

CANZOH_clean

Sc4(PO4)7 crystallizes in the trigonal P-3 space group. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one O(1), one O(5), one O(7), one O(8), and one O(9) atom to form ScO5 square pyramids that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with three equivalent P(2)O4 tetrahedra. The Sc(1)-O(1) bond length is 2.08 Å. The Sc(1)-O(5) bond length is 2.06 Å. The Sc(1)-O(7) bond length is 2.07 Å. The Sc(1)-O(8) bond length is 2.08 Å. The Sc(1)-O(9) bond length is 2.02 Å. In the second Sc site, Sc(2) is bonded to six equivalent O(2) atoms to form ScO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. All Sc(2)-O(2) bond lengths are 2.07 Å. In the third Sc site, Sc(3) is bonded to six equivalent O(3) atoms to form ScO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. All Sc(3)-O(3) bond lengths are 2.10 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 Sc(2)O6 octahedra, a cornercorner with one Sc(3)O6 octahedra, and a cornercorner with one Sc(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 39-40°. The P(1)-O(1) bond length is 1.53 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(4) bond length is 1.59 Å. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent Sc(1)O5 square pyramids. The P(2)-O(5) bond length is 1.50 Å. The P(2)-O(6) bond length is 1.58 Å. The P(2)-O(7) 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(10) and three equivalent O(9) atoms to form PO4 tetrahedra that share corners with three equivalent Sc(1)O5 square pyramids. The P(3)-O(10) bond length is 1.59 Å. All P(3)-O(9) bond lengths are 1.53 Å. There are ten inequivalent O sites. In the first O site, O(10) is bonded in a single-bond geometry to one P(3) atom. In the second O site, O(1) is bonded in a bent 150 degrees geometry to one Sc(1) and one P(1) atom. In the third O site, O(2) is bonded in a bent 150 degrees geometry to one Sc(2) and one P(1) atom. In the fourth O site, O(3) is bonded in a bent 150 degrees geometry to one Sc(3) and one P(1) atom. In the fifth O site, O(4) is bonded in a single-bond geometry to one P(1) atom. In the sixth O site, O(5) is bonded in a bent 150 degrees geometry to one Sc(1) and one P(2) atom. In the seventh O site, O(6) is bonded in a single-bond geometry to one P(2) atom. In the eighth O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Sc(1) and one P(2) atom. In the ninth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Sc(1) and one P(2) atom. In the tenth O site, O(9) is bonded in a bent 150 degrees geometry to one Sc(1) and one P(3) atom. Linkers: 14 [O]P([O])([O])=O. Metal clusters: 8 [Sc]. The MOF has largest included sphere 4.30 A, density 1.78 g/cm3, surface area 2998.61 m2/g, accessible volume 0.16 cm3/g

WEYQAU06_clean

MnH3(C3O2)3 crystallizes in the orthorhombic Pbca space group. Mn(1) is bonded in a distorted pentagonal pyramidal geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Mn(1)-O(1) bond length is 2.15 Å. The Mn(1)-O(2) bond length is 2.13 Å. The Mn(1)-O(3) bond length is 2.23 Å. The Mn(1)-O(4) bond length is 2.29 Å. The Mn(1)-O(5) bond length is 2.20 Å. The Mn(1)-O(6) bond length is 2.36 Å. There are nine inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(5), and one O(6) atom. The C(1)-C(5) bond length is 1.52 Å. The C(1)-O(5) bond length is 1.22 Å. The C(1)-O(6) bond length is 1.25 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(3), one C(6), and one C(9) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(6) bond length is 1.39 Å. The C(2)-C(9) bond length is 1.50 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(7), and one H(1) atom. The C(3)-C(7) bond length is 1.39 Å. The C(3)-H(1) bond length is 0.95 Å. In the fourth C site, C(4) is bonded in a bent 120 degrees geometry to one C(7), one O(3), and one O(4) atom. The C(4)-C(7) bond length is 1.50 Å. The C(4)-O(3) bond length is 1.23 Å. The C(4)-O(4) bond length is 1.26 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(1), one C(6), and one C(8) atom. The C(5)-C(6) bond length is 1.40 Å. The C(5)-C(8) bond length is 1.39 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(2), one C(5), and one H(2) atom. The C(6)-H(2) bond length is 0.95 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(3), one C(4), and one C(8) atom. The C(7)-C(8) bond length is 1.39 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(5), one C(7), and one H(3) atom. The C(8)-H(3) bond length is 0.95 Å. In the ninth C site, C(9) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(9)-O(1) bond length is 1.27 Å. The C(9)-O(2) bond length is 1.26 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) 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 Mn(1) and one C(9) atom. In the second O site, O(2) is bonded in a water-like geometry to one Mn(1) and one C(9) atom. In the third O site, O(3) is bonded in an L-shaped geometry to one Mn(1) and one C(4) atom. In the fourth O site, O(4) is bonded in an L-shaped geometry to one Mn(1) and one C(4) atom. In the fifth O site, O(5) is bonded in an L-shaped geometry to one Mn(1) and one C(1) atom. In the sixth O site, O(6) is bonded in an L-shaped geometry to one Mn(1) and one C(1) atom. Linkers: 8 [O]C(=O)c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 4 [C]1O[Mn]23(O1)(O[C]O2)O[C]O[Mn]12(O[C]O1)(O[C]O2)O[C]O3. RCSR code: pyr. The MOF has largest included sphere 4.52 A, density 1.14 g/cm3, surface area 3792.37 m2/g, accessible volume 0.52 cm3/g

KOMJIH_clean

HoCdH12(C4O5)3 crystallizes in the cubic Fd-3c space group. Ho(1) is bonded in a 9-coordinate geometry to three equivalent O(3) and six equivalent O(2) atoms. All Ho(1)-O(3) bond lengths are 2.43 Å. All Ho(1)-O(2) bond lengths are 2.35 Å. Cd(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. All Cd(1)-O(1) bond lengths are 2.27 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 1.48 Å. The C(1)-O(1) bond length is 1.28 Å. The C(1)-O(2) bond length is 1.28 Å. In the second C site, C(2) is bonded in a distorted trigonal non-coplanar geometry to one C(1), one H(1), one H(2), and one O(3) atom. The C(2)-H(1) bond length is 0.97 Å. The C(2)-H(2) bond length is 0.97 Å. The C(2)-O(3) bond length is 1.39 Å. There are two inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(1) is bonded in a single-bond geometry to one C(2) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Cd(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ho(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ho(1) and two equivalent C(2) atoms. Linkers: 96 [O]C(=O)COCC([O])=O. Metal clusters: 32 [Ho] ,32 [Cd]. The MOF has largest included sphere 5.81 A, density 1.99 g/cm3, surface area 2925.06 m2/g, accessible volume 0.19 cm3/g

OXALEF_clean

Mn3H16(C2O)16(CH)12(C11H10O4)2 is Indium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twelve 02329_fluka molecules, two C11H10O4 clusters, and one Mn3H16(C2O)16 cluster. In each C11H10O4 cluster, there are eleven inequivalent C sites. In the first C site, C(1) is bonded in a tetrahedral geometry to one C(17), one C(2), one C(25), and one C(9) atom. The C(1)-C(17) bond length is 1.52 Å. The C(1)-C(2) bond length is 1.54 Å. The C(1)-C(25) bond length is 1.52 Å. The C(1)-C(9) bond length is 1.52 Å. In the second C site, C(2) is bonded in a distorted trigonal non-coplanar geometry to one C(1), one H(1), one H(2), and one O(1) atom. The C(2)-H(1) bond length is 0.99 Å. The C(2)-H(2) bond length is 0.99 Å. The C(2)-O(1) bond length is 1.36 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 1.38 Å. In the fourth C site, C(9) is bonded in a distorted trigonal non-coplanar geometry to one C(1); two equivalent H(6,7); and one O(4) atom. Both C(9)-H(6,7) bond lengths are 0.99 Å. The C(9)-O(4) bond length is 1.42 Å. In the fifth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(11), one C(15), and one O(4) atom. The C(10)-C(11) bond length is 1.38 Å. The C(10)-C(15) bond length is 1.37 Å. The C(10)-O(4) bond length is 1.36 Å. In the sixth C site, C(11) is bonded in a distorted single-bond geometry to one C(10) and one H(8,11) atom. The C(11)-H(8,11) bond length is 0.95 Å. In the seventh C site, C(15) is bonded in a distorted single-bond geometry to one C(10) and one H(8,11) atom. The C(15)-H(8,11) bond length is 0.95 Å. In the eighth C site, C(17) is bonded in a distorted trigonal non-coplanar geometry to one C(1); two equivalent H(12,13); and one O(7) atom. Both C(17)-H(12,13) bond lengths are 0.99 Å. The C(17)-O(7) bond length is 1.43 Å. In the ninth C site, C(18) is bonded in a distorted single-bond geometry to one O(7) atom. The C(18)-O(7) bond length is 1.36 Å. In the tenth C site, C(25) is bonded in a distorted trigonal non-coplanar geometry to one C(1); two equivalent H(18,19); and one O(10) atom. Both C(25)-H(18,19) bond lengths are 0.99 Å. The C(25)-O(10) bond length is 1.42 Å. In the eleventh C site, C(26) is bonded in a single-bond geometry to one O(10) atom. The C(26)-O(10) bond length is 1.37 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(2) atom. In the third H site, H(6,7) is bonded in a single-bond geometry to one C(9) atom. In the fourth H site, H(8,11) is bonded in a single-bond geometry to one C(11) atom. In the fifth H site, H(12,13) is bonded in a single-bond geometry to one C(17) atom. In the sixth H site, H(18,19) is bonded in a single-bond geometry to one C(25) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one C(2) and one C(3) atom. In the second O site, O(4) is bonded in a bent 120 degrees geometry to one C(10) and one C(9) atom. In the third O site, O(7) is bonded in a bent 120 degrees geometry to one C(17) and one C(18) atom. In the fourth O site, O(10) is bonded in a bent 120 degrees geometry to one C(25) and one C(26) atom. In the Mn3H16(C2O)16 cluster, there are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(11), one O(3), one O(5), one O(6), one O(8), and one O(9) atom to form distorted corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 72°. The Mn(1)-O(11) bond length is 2.01 Å. The Mn(1)-O(3) bond length is 2.00 Å. The Mn(1)-O(5) bond length is 2.15 Å. The Mn(1)-O(6) bond length is 2.20 Å. The Mn(1)-O(8) bond length is 2.11 Å. The Mn(1)-O(9) bond length is 2.25 Å. In the second Mn site, Mn(2) is bonded to two equivalent O(12), two equivalent O(2), and two equivalent O(8) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 72°. Both Mn(2)-O(12) bond lengths are 2.08 Å. Both Mn(2)-O(2) bond lengths are 2.06 Å. Both Mn(2)-O(8) bond lengths are 2.22 Å. There are sixteen inequivalent C sites. In the first C site, C(5) is bonded in a trigonal planar geometry to one C(33), one C(6), and one C(8) atom. The C(5)-C(33) bond length is 1.38 Å. The C(5)-C(6) bond length is 1.38 Å. The C(5)-C(8) bond length is 1.51 Å. In the second 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 0.95 Å. In the third C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(2), and one O(3) atom. The C(8)-O(2) bond length is 1.25 Å. The C(8)-O(3) 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) and one H(9) atom. The C(12)-C(13) bond length is 1.38 Å. The C(12)-H(9) bond length is 0.95 Å. In the fifth C site, C(13) is bonded in a trigonal planar geometry to one C(12), one C(14), and one C(16) atom. The C(13)-C(14) bond length is 1.38 Å. The C(13)-C(16) bond length is 1.50 Å. In the sixth C site, C(14) is bonded in a distorted single-bond geometry to one C(13) and one H(10) atom. The C(14)-H(10) bond length is 0.95 Å. In the seventh C site, C(16) is bonded in a bent 120 degrees geometry to one C(13), one O(5), and one O(6) atom. The C(16)-O(5) bond length is 1.26 Å. The C(16)-O(6) bond length is 1.26 Å. In the eighth C site, C(20) is bonded in a single-bond geometry to one C(21) and one H(15) atom. The C(20)-C(21) bond length is 1.39 Å. The C(20)-H(15) bond length is 0.95 Å. In the ninth 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 1.39 Å. The C(21)-C(24) bond length is 1.49 Å. In the tenth C site, C(22) is bonded in a distorted single-bond geometry to one C(21) and one H(16) atom. The C(22)-H(16) bond length is 0.95 Å. In the eleventh C site, C(24) is bonded in a bent 120 degrees geometry to one C(21), one O(8), and one O(9) atom. The C(24)-O(8) bond length is 1.27 Å. The C(24)-O(9) bond length is 1.26 Å. In the twelfth C site, C(28) is bonded in a distorted single-bond geometry to one C(29) and one H(21) atom. The C(28)-C(29) bond length is 1.39 Å. The C(28)-H(21) bond length is 0.95 Å. In the thirteenth C site, C(29) is bonded in a trigonal planar geometry to one C(28), one C(30), and one C(32) atom. The C(29)-C(30) bond length is 1.37 Å. The C(29)-C(32) bond length is 1.50 Å. In the fourteenth C site, C(30) is bonded in a distorted single-bond geometry to one C(29) and one H(22) atom. The C(30)-H(22) bond length is 0.95 Å. In the fifteenth C site, C(32) is bonded in a distorted bent 120 degrees geometry to one C(29), one O(11), and one O(12) atom. The C(32)-O(11) bond length is 1.26 Å. The C(32)-O(12) bond length is 1.25 Å. In the sixteenth C site, C(33) is bonded in a distorted single-bond geometry to one C(5) and one H(24) atom. The C(33)-H(24) bond length is 0.95 Å. There are eight inequivalent H sites. In the first H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the second H site, H(9) is bonded in a single-bond geometry to one C(12) atom. In the third H site, H(10) is bonded in a single-bond geometry to one C(14) atom. In the fourth H site, H(15) is bonded in a single-bond geometry to one C(20) atom. In the fifth H site, H(16) is bonded in a single-bond geometry to one C(22) atom. In the sixth H site, H(21) is bonded in a single-bond geometry to one C(28) atom. In the seventh H site, H(22) is bonded in a single-bond geometry to one C(30) atom. In the eighth H site, H(24) is bonded in a single-bond geometry to one C(33) atom. There are eight inequivalent O sites. In the first O site, O(12) is bonded in a bent 150 degrees geometry to one Mn(2) and one C(32) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Mn(2) and one C(8) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one C(8) atom. In the fourth O site, O(5) is bonded in an L-shaped geometry to one Mn(1) and one C(16) atom. In the fifth O site, O(6) is bonded in an L-shaped geometry to one Mn(1) and one C(16) atom. In the sixth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(2), and one C(24) atom. In the seventh O site, O(9) is bonded in an L-shaped geometry to one Mn(1) and one C(24) atom. In the eighth O site, O(11) is bonded in a bent 120 degrees geometry to one Mn(1) and one C(32) atom. Linkers: 2 [O]C(=O)c1ccc(OCC(COc2ccc(C([O])=O)cc2)(COc2ccc(C([O])=O)cc2)COc2ccc(C([O])=O)cc2)cc1. Metal clusters: 1 [C]1O[Mn]2(O[C]O[Mn]34(O1)(O[C]O3)O[C]O4)O[C]O[Mn]13(O[C]O2)(O[C]O1)O[C]O3. RCSR code: flu. The MOF has largest included sphere 7.19 A, density 0.84 g/cm3, surface area 4500.65 m2/g, accessible volume 0.73 cm3/g

NODKUN_clean

InC20H10O9(CH)4C4H2O is Indium-derived structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of sixteen 02329_fluka molecules, four 2-methoxypropene molecules, and four InC20H10O9 clusters. In each InC20H10O9 cluster, In(1) is bonded in a distorted hexagonal bipyramidal 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 2.30 Å. The In(1)-O(2) bond length is 2.27 Å. The In(1)-O(3) bond length is 2.36 Å. The In(1)-O(4) bond length is 2.30 Å. The In(1)-O(5) bond length is 2.26 Å. The In(1)-O(6) bond length is 2.29 Å. The In(1)-O(7) bond length is 2.25 Å. The In(1)-O(8) bond length is 2.26 Å. There are twenty inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(13), one C(28), and one C(8) atom. The C(1)-C(13) bond length is 1.39 Å. The C(1)-C(28) bond length is 1.48 Å. The C(1)-C(8) bond length is 1.41 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(15), one C(3), and one C(4) atom. The C(2)-C(15) bond length is 1.36 Å. The C(2)-C(3) bond length is 1.41 Å. The C(2)-C(4) bond length is 1.48 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 bent 120 degrees geometry to one C(2), one O(4), and one O(7) atom. The C(4)-O(4) bond length is 1.26 Å. The C(4)-O(7) bond length is 1.26 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(11), one C(14), and one C(6) atom. The C(5)-C(11) bond length is 1.40 Å. The C(5)-C(14) bond length is 1.49 Å. The C(5)-C(6) bond length is 1.38 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(10), one C(5), and one H(2) atom. The C(6)-C(10) bond length is 1.39 Å. The C(6)-H(2) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(10), one C(9), and one O(9) atom. The C(7)-C(10) bond length is 1.39 Å. The C(7)-C(9) bond length is 1.36 Å. The C(7)-O(9) bond length is 1.39 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(1) and one H(3,7) atom. The C(8)-H(3,7) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a single-bond geometry to one C(7) and one H(4) atom. The C(9)-H(4) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(6), one C(7), and one H(5) atom. The C(10)-H(5) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(5) and one H(6) atom. The C(11)-H(6) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one O(9) atom. The C(12)-O(9) bond length is 1.38 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(1) and one H(3,7) atom. The C(13)-H(3,7) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a bent 120 degrees geometry to one C(5), one O(1), and one O(5) atom. The C(14)-O(1) bond length is 1.27 Å. The C(14)-O(5) bond length is 1.27 Å. In the fifteenth C site, C(15) is bonded in a distorted single-bond geometry to one C(2) and one H(8) atom. The C(15)-H(8) bond length is 0.93 Å. In the sixteenth C site, C(18) is bonded in a trigonal planar geometry to one C(19), one C(26), and one C(27) atom. The C(18)-C(19) bond length is 1.38 Å. The C(18)-C(26) bond length is 1.41 Å. The C(18)-C(27) bond length is 1.48 Å. In the seventeenth C site, C(19) is bonded in a distorted single-bond geometry to one C(18) and one H(10) atom. The C(19)-H(10) bond length is 0.93 Å. In the eighteenth C site, C(26) is bonded in a distorted single-bond geometry to one C(18) and one H(16) atom. The C(26)-H(16) bond length is 0.93 Å. In the nineteenth C site, C(27) is bonded in a bent 120 degrees geometry to one C(18), one O(3), and one O(8) atom. The C(27)-O(3) bond length is 1.28 Å. The C(27)-O(8) bond length is 1.26 Å. In the twentieth C site, C(28) is bonded in a bent 120 degrees geometry to one C(1), one O(2), and one O(6) atom. The C(28)-O(2) bond length is 1.28 Å. The C(28)-O(6) bond length is 1.25 Å. There are nine inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(3,7) 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(8) is bonded in a single-bond geometry to one C(15) atom. In the eighth H site, H(10) is bonded in a single-bond geometry to one C(19) atom. In the ninth H site, H(16) is bonded in a single-bond geometry to one C(26) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in an L-shaped geometry to one In(1) and one C(14) atom. In the second O site, O(2) is bonded in an L-shaped geometry to one In(1) and one C(28) atom. In the third O site, O(3) is bonded in a distorted L-shaped geometry to one In(1) and one C(27) atom. In the fourth O site, O(4) is bonded in an L-shaped geometry to one In(1) and one C(4) atom. In the fifth O site, O(5) is bonded in a distorted L-shaped geometry to one In(1) and one C(14) atom. In the sixth O site, O(6) is bonded in a distorted L-shaped geometry to one In(1) and one C(28) atom. In the seventh O site, O(7) is bonded in an L-shaped geometry to one In(1) and one C(4) atom. In the eighth O site, O(8) is bonded in an L-shaped geometry to one In(1) and one C(27) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one C(12) and one C(7) atom. Linkers: 8 [O]C(=O)c1ccc(Oc2ccc(C([O])=O)cc2)cc1. Metal clusters: 4 O=[C]O[In](O[C]=O)O[C]=O.[O][C]=O. RCSR code: cds. The MOF has largest included sphere 8.12 A, density 0.76 g/cm3, surface area 4446.80 m2/g, accessible volume 0.89 cm3/g

DIPMAS_clean

Ce3P4(CO3)8 crystallizes in the orthorhombic Iba2 space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 7-coordinate geometry to one O(10), one O(11), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. The Ce(1)-O(10) bond length is 2.76 Å. The Ce(1)-O(11) bond length is 2.49 Å. The Ce(1)-O(5) bond length is 2.56 Å. The Ce(1)-O(6) bond length is 2.81 Å. The Ce(1)-O(7) bond length is 2.43 Å. The Ce(1)-O(8) bond length is 2.39 Å. The Ce(1)-O(9) bond length is 2.82 Å. In the second Ce site, Ce(2) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Ce(2)-O(1) bond lengths are 2.56 Å. Both Ce(2)-O(2) bond lengths are 2.63 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(2), and one O(5) atom. The C(1)-C(2) bond length is 1.52 Å. The C(1)-O(2) bond length is 1.28 Å. The C(1)-O(5) bond length is 1.28 Å. In the second C site, C(2) is bonded in a 3-coordinate geometry to one C(1), one P(1), and one O(6) atom. The C(2)-P(1) bond length is 1.80 Å. The C(2)-O(6) bond length is 1.40 Å. In the third C site, C(3) is bonded in a 3-coordinate geometry to one C(4), one P(2), and one O(9) atom. The C(3)-C(4) bond length is 1.50 Å. The C(3)-P(2) bond length is 1.79 Å. The C(3)-O(9) bond length is 1.39 Å. In the fourth C site, C(4) is bonded in a 3-coordinate geometry to one C(3), one O(10), and one O(11) atom. The C(4)-O(10) bond length is 1.29 Å. The C(4)-O(11) bond length is 1.28 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one C(2), one O(1), one O(3), and one O(4) atom. The P(1)-O(1) bond length is 1.54 Å. The P(1)-O(3) bond length is 1.53 Å. The P(1)-O(4) bond length is 1.54 Å. In the second P site, P(2) is bonded in a tetrahedral geometry to one C(3), one O(12), one O(7), and one O(8) atom. The P(2)-O(12) bond length is 1.54 Å. The P(2)-O(7) bond length is 1.54 Å. The P(2)-O(8) bond length is 1.55 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ce(2) and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ce(2) and one C(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one P(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one P(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ce(1) and one C(1) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one Ce(1) and one C(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Ce(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Ce(1) and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Ce(1) and one C(3) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Ce(1) and one C(4) atom. In the eleventh O site, O(11) is bonded in a distorted water-like geometry to one Ce(1) and one C(4) atom. In the twelfth O site, O(12) is bonded in a single-bond geometry to one P(2) atom. Linkers: 8 [O][C](C([O])=O)P([O])([O])=O. Metal clusters: 6 [Ce]. The MOF has largest included sphere 5.88 A, density 1.71 g/cm3, surface area 2465.50 m2/g, accessible volume 0.26 cm3/g

OHIHET_clean

ZnH16(C13N3)2 is Indium-like structured and crystallizes in the tetragonal P4_2 space group. The structure is zero-dimensional and consists of two ZnH16(C13N3)2 clusters. Zn(1) is bonded in a tetrahedral geometry to two equivalent N(1) and two equivalent N(3) atoms. Both Zn(1)-N(1) bond lengths are 1.98 Å. Both Zn(1)-N(3) bond lengths are 1.98 Å. There are thirteen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(5) atom. The C(1)-C(2) bond length is 1.37 Å. The C(1)-C(3) bond length is 1.34 Å. The C(1)-C(5) bond length is 1.47 Å. In the second C site, C(2) is bonded in a water-like geometry to one C(1) and one C(4) atom. The C(2)-C(4) bond length is 1.35 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(1), 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 0.96 Å. In the fourth C site, C(4) is bonded in a 3-coordinate geometry to one C(2), one N(1), and one H(4) atom. The C(4)-N(1) bond length is 1.34 Å. The C(4)-H(4) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(1), 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 1.37 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(5) and one H(1) atom. The C(6)-H(1) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted 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 eighth C site, C(8) is bonded in a distorted water-like geometry to one C(10) and one N(2) atom. The C(8)-C(10) bond length is 1.35 Å. The C(8)-N(2) bond length is 1.37 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one N(2), one N(3), and one H(7) atom. The C(9)-N(2) bond length is 1.34 Å. The C(9)-N(3) bond length is 1.34 Å. The C(9)-H(7) bond length is 0.96 Å. In the tenth C site, C(10) is bonded in a 3-coordinate geometry to one C(8), one N(3), and one H(8) atom. The C(10)-N(3) bond length is 1.34 Å. The C(10)-H(8) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a distorted trigonal planar geometry to one C(12), one C(13), and one N(2) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-C(13) bond length is 1.37 Å. The C(11)-N(2) bond length is 1.47 Å. In the twelfth C site, C(12) is bonded in a distorted single-bond geometry to one C(11) and one H(5) atom. The C(12)-H(5) bond length is 0.93 Å. In the thirteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(11) and one H(6) atom. The C(13)-H(6) 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 Zn(1), one C(3), and one C(4) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one C(11), one C(8), and one C(9) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Zn(1), one C(10), and one C(9) atom. There are eight 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(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(12) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(13) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(9) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(10) atom. Linkers: 4 [C]1=C(c2ccc(-n3[c]cnc3)cc2)[CH]N=C1. Metal clusters: 2 [Zn]. The MOF has largest included sphere 4.33 A, density 1.30 g/cm3, surface area 4936.44 m2/g, accessible volume 0.23 cm3/g

NIZZOM_clean

(ZnC4H4(NI)2)2ZnC16N5H10I2(C4NH2)3 is Indium-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight C4NH2 clusters, eight ZnC16N5H10I2 clusters, and sixteen ZnC4H4(NI)2 clusters. In each C4NH2 cluster, there are twelve inequivalent C sites. In the first C site, C(20) is bonded in a distorted single-bond geometry to one C(21) and one H(14) atom. The C(20)-C(21) bond length is 1.38 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(25) atom. The C(21)-C(22) bond length is 1.38 Å. The C(21)-C(25) bond length is 1.48 Å. In the third 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 fourth C site, C(24) is bonded in a distorted trigonal planar geometry to one C(29), one N(10), and one N(8) atom. The C(24)-C(29) bond length is 1.48 Å. The C(24)-N(10) bond length is 1.36 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(21), one N(8), and one N(9) atom. The C(25)-N(8) bond length is 1.32 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(34), one N(10), and one N(9) atom. The C(26)-C(34) bond length is 1.48 Å. The C(26)-N(10) bond length is 1.32 Å. The C(26)-N(9) bond length is 1.33 Å. In the seventh C site, C(28) is bonded in a distorted single-bond geometry to one C(29) and one H(18) atom. The C(28)-C(29) bond length is 1.37 Å. The C(28)-H(18) bond length is 0.95 Å. In the eighth C site, C(29) is bonded in a trigonal planar geometry to one C(24), one C(28), and one C(30) atom. The C(29)-C(30) bond length is 1.38 Å. In the ninth C site, C(30) is bonded in a distorted single-bond geometry to one C(29) and one H(19) atom. The C(30)-H(19) bond length is 0.95 Å. In the tenth C site, C(33) is bonded in a distorted single-bond geometry to one C(34) and one H(22) atom. The C(33)-C(34) bond length is 1.38 Å. The C(33)-H(22) bond length is 0.95 Å. In the eleventh C site, C(34) is bonded in a trigonal planar geometry to one C(26), one C(33), and one C(35) atom. The C(34)-C(35) bond length is 1.38 Å. In the twelfth C site, C(35) is bonded in a distorted single-bond geometry to one C(34) and one H(23) atom. The C(35)-H(23) bond length is 0.95 Å. 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(14) is bonded in a single-bond geometry to one C(20) atom. In the second H site, H(15) is bonded in a single-bond geometry to one C(22) atom. In the third H site, H(18) is bonded in a single-bond geometry to one C(28) atom. In the fourth H site, H(19) is bonded in a single-bond geometry to one C(30) atom. In the fifth H site, H(22) is bonded in a single-bond geometry to one C(33) atom. In the sixth H site, H(23) is bonded in a single-bond geometry to one C(35) atom. In each ZnC16N5H10I2 cluster, Zn(2) is bonded in a distorted tetrahedral geometry to one N(6), one N(7), one I(3), and one I(4) atom. The Zn(2)-N(6) bond length is 2.04 Å. The Zn(2)-N(7) bond length is 2.06 Å. The Zn(2)-I(3) bond length is 2.53 Å. The Zn(2)-I(4) bond length is 2.54 Å. There are sixteen inequivalent C sites. In the first C site, C(2) is bonded in a distorted single-bond geometry to one C(3) and one H(2) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-H(2) bond length is 0.95 Å. In the 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 1.39 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 distorted trigonal planar geometry to one C(3), one N(2), and one N(3) atom. The C(6)-N(2) bond length is 1.34 Å. The C(6)-N(3) bond length is 1.33 Å. In the fifth C site, C(7) is bonded in a distorted trigonal planar geometry to one C(11), one N(3), and one N(4) atom. The C(7)-C(11) bond length is 1.48 Å. The C(7)-N(3) bond length is 1.33 Å. The C(7)-N(4) bond length is 1.34 Å. In the sixth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(16), one N(2), and one N(4) atom. The C(8)-C(16) bond length is 1.48 Å. The C(8)-N(2) bond length is 1.33 Å. The C(8)-N(4) bond length is 1.32 Å. In the seventh C site, C(10) is bonded in a distorted single-bond geometry to one C(11) and one H(6) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-H(6) bond length is 0.95 Å. In the eighth C site, C(11) is bonded in a trigonal planar geometry to one C(10), one C(12), and one C(7) atom. The C(11)-C(12) bond length is 1.38 Å. In the ninth C site, C(12) is bonded in a distorted single-bond geometry to one C(11) and one H(7) atom. The C(12)-H(7) bond length is 0.95 Å. In the tenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one N(6) and one H(9) atom. The C(14)-N(6) bond length is 1.34 Å. The C(14)-H(9) bond length is 0.95 Å. In the eleventh C site, C(15) is bonded in a distorted single-bond geometry to one C(16) and one H(10) atom. The C(15)-C(16) bond length is 1.38 Å. The C(15)-H(10) bond length is 0.95 Å. In the twelfth C site, C(16) is bonded in a trigonal planar geometry to one C(15), one C(17), and one C(8) atom. The C(16)-C(17) bond length is 1.38 Å. In the thirteenth C site, C(17) is bonded in a distorted trigonal planar geometry to one C(16), one C(18), and one H(11) atom. The C(17)-C(18) bond length is 1.37 Å. The C(17)-H(11) bond length is 0.95 Å. In the fourteenth C site, C(18) is bonded in a distorted bent 120 degrees geometry to one C(17), one N(6), and one H(12) atom. The C(18)-N(6) bond length is 1.34 Å. The C(18)-H(12) bond length is 0.95 Å. In the fifteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(13) atom. The C(19)-N(7) bond length is 1.33 Å. The C(19)-H(13) bond length is 0.95 Å. In the sixteenth C site, C(23) is bonded in a distorted bent 120 degrees geometry to one N(7) and one H(16) atom. The C(23)-N(7) bond length is 1.34 Å. The C(23)-H(16) bond length is 0.95 Å. There are five 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(8) atom. In the second N site, N(3) is bonded in a bent 120 degrees geometry to one C(6) and one C(7) atom. In the third N site, N(4) is bonded in a bent 120 degrees geometry to one C(7) and one C(8) atom. In the fourth N site, N(6) is bonded in a trigonal planar geometry to one Zn(2), one C(14), and one C(18) atom. In the fifth N site, N(7) is bonded in a trigonal planar geometry to one Zn(2), one C(19), and one C(23) atom. There are ten 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(6) is bonded in a single-bond geometry to one C(10) atom. In the fourth H site, H(7) is bonded in a single-bond geometry to one C(12) atom. In the fifth H site, H(9) is bonded in a single-bond geometry to one C(14) atom. In the sixth H site, H(10) is bonded in a single-bond geometry to one C(15) atom. In the seventh H site, H(11) is bonded in a single-bond geometry to one C(17) atom. In the eighth H site, H(12) is bonded in a single-bond geometry to one C(18) atom. In the ninth H site, H(13) is bonded in a single-bond geometry to one C(19) atom. In the tenth H site, H(16) is bonded in a single-bond geometry to one C(23) atom. There are two inequivalent I sites. In the first I site, I(3) is bonded in a single-bond geometry to one Zn(2) atom. In the second I site, I(4) is bonded in a single-bond geometry to one Zn(2) atom. In each ZnC4H4(NI)2 cluster, Zn(1) is bonded in a 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 2.04 Å. The Zn(1)-N(12) bond length is 2.04 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(32) is bonded in a distorted bent 120 degrees geometry to one N(12) and one H(21) atom. The C(32)-N(12) bond length is 1.34 Å. The C(32)-H(21) bond length is 0.95 Å. In the second C site, C(36) is bonded in a distorted bent 120 degrees geometry to one N(12) and one H(24) atom. The C(36)-N(12) bond length is 1.34 Å. The C(36)-H(24) 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 1.34 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 1.32 Å. The C(1)-H(1) bond length is 0.95 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(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(32), and one C(36) atom. There are four inequivalent H sites. In the first H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(21) is bonded in a single-bond geometry to one C(32) atom. In the third H site, H(24) is bonded in a single-bond geometry to one C(36) 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 8.53 A, density 1.18 g/cm3, surface area 3320.74 m2/g, accessible volume 0.57 cm3/g

DEPYED_clean

Sm2C25H11O14(CH)3 crystallizes in the monoclinic C2/c space group. The structure consists of twenty-four 02329_fluka molecules inside a Sm2C25H11O14 framework. In the Sm2C25H11O14 framework, there are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded in a distorted pentagonal bipyramidal geometry to one O(1), one O(13), one O(3), one O(5), one O(6), one O(8), and one O(9) atom. The Sm(1)-O(1) bond length is 2.36 Å. The Sm(1)-O(13) bond length is 2.51 Å. The Sm(1)-O(3) bond length is 2.36 Å. The Sm(1)-O(5) bond length is 2.69 Å. The Sm(1)-O(6) bond length is 2.46 Å. The Sm(1)-O(8) bond length is 2.33 Å. The Sm(1)-O(9) bond length is 2.34 Å. In the second Sm site, Sm(2) is bonded in a 8-coordinate geometry to one O(11), one O(12), one O(13), one O(14), one O(2), one O(4), one O(5), and one O(7) atom. The Sm(2)-O(11) bond length is 2.44 Å. The Sm(2)-O(12) bond length is 2.48 Å. The Sm(2)-O(13) bond length is 2.64 Å. The Sm(2)-O(14) bond length is 2.51 Å. The Sm(2)-O(2) bond length is 2.36 Å. The Sm(2)-O(4) bond length is 2.35 Å. The Sm(2)-O(5) bond length is 2.45 Å. The Sm(2)-O(7) bond length is 2.42 Å. There are twenty-six inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(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 1.25 Å. The C(1)-O(2) bond length is 1.28 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-C(7) bond length is 1.37 Å. In the third C site, C(3) is bonded in a single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(5) is bonded in a distorted single-bond geometry to one C(6) and one H(3) atom. The C(5)-C(6) bond length is 1.40 Å. The C(5)-H(3) bond length is 0.93 Å. In the fifth C site, C(6) is bonded in a trigonal planar geometry to one C(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 1.52 Å. In the sixth C site, C(7) is bonded in a single-bond geometry to one C(2), one C(6), and one H(4) atom. The C(7)-H(4) bond length is 0.93 Å. In the seventh C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.25 Å. The C(8)-O(4) bond length is 1.27 Å. In the eighth 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 1.50 Å. The C(9)-O(5) bond length is 1.28 Å. The C(9)-O(6) bond length is 1.24 Å. In the ninth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(15), and one C(9) atom. The C(10)-C(11) bond length is 1.38 Å. The C(10)-C(15) bond length is 1.39 Å. In the tenth 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 eleventh C site, C(13) is bonded in a distorted single-bond geometry to one C(14) and one H(7) atom. The C(13)-C(14) bond length is 1.39 Å. The C(13)-H(7) bond length is 0.93 Å. In the twelfth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(16) atom. The C(14)-C(15) bond length is 1.39 Å. The C(14)-C(16) bond length is 1.49 Å. In the thirteenth C site, C(15) is bonded in a single-bond geometry to one C(10), one C(14), and one H(8) atom. The C(15)-H(8) bond length is 0.93 Å. In the fourteenth C site, C(16) is bonded in a bent 120 degrees geometry to one C(14), one O(7), and one O(8) atom. The C(16)-O(7) bond length is 1.24 Å. The C(16)-O(8) bond length is 1.26 Å. In the fifteenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(18), one O(10), and one O(9) atom. The C(17)-C(18) bond length is 1.50 Å. The C(17)-O(10) bond length is 1.23 Å. The C(17)-O(9) bond length is 1.28 Å. In the sixteenth C site, C(18) is bonded in a trigonal planar geometry to one C(17), one C(19), and one C(23) atom. The C(18)-C(19) bond length is 1.41 Å. The C(18)-C(23) bond length is 1.37 Å. In the seventeenth C site, C(19) is bonded in a distorted single-bond geometry to one C(18) and one H(9) atom. The C(19)-H(9) bond length is 0.93 Å. In the eighteenth C site, C(21) is bonded in a single-bond geometry to one C(22) and one H(11) atom. The C(21)-C(22) bond length is 1.38 Å. The C(21)-H(11) bond length is 0.93 Å. In the nineteenth C site, C(22) is bonded in a trigonal planar geometry to one C(21), one C(23), and one C(24) atom. The C(22)-C(23) bond length is 1.40 Å. The C(22)-C(24) bond length is 1.50 Å. In the twentieth C site, C(23) is bonded in a distorted trigonal planar geometry to one C(18), one C(22), and one H(12) atom. The C(23)-H(12) bond length is 0.93 Å. In the twenty-first C site, C(24) is bonded in a distorted bent 120 degrees geometry to one C(22), one O(11), and one O(12) atom. The C(24)-O(11) bond length is 1.26 Å. The C(24)-O(12) bond length is 1.24 Å. In the twenty-second C site, C(25) is bonded in a distorted bent 120 degrees geometry to one C(26), one O(13), and one O(14) atom. The C(25)-C(26) bond length is 1.50 Å. The C(25)-O(13) bond length is 1.29 Å. The C(25)-O(14) bond length is 1.24 Å. In the twenty-third C site, C(26) is bonded in a trigonal planar geometry to one C(25), one C(27), and one C(29) atom. The C(26)-C(27) bond length is 1.39 Å. The C(26)-C(29) bond length is 1.38 Å. In the twenty-fourth C site, C(27) is bonded in a distorted single-bond geometry to one C(26), one C(28), and one H(13) atom. The C(27)-C(28) bond length is 1.37 Å. The C(27)-H(13) bond length is 0.93 Å. In the twenty-fifth C site, C(28) is bonded in a distorted trigonal planar geometry to two equivalent C(27) and one H(14) atom. The C(28)-H(14) bond length is 0.93 Å. In the twenty-sixth C site, C(29) is bonded in a distorted single-bond geometry to two equivalent C(26) and one H(15) atom. The C(29)-H(15) 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(3) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(11) atom. In the fifth H site, H(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(15) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(19) atom. In the eighth H site, H(11) is bonded in a single-bond geometry to one C(21) atom. In the ninth H site, H(12) is bonded in a single-bond geometry to one C(23) atom. In the tenth H site, H(13) is bonded in a single-bond geometry to one C(27) atom. In the eleventh H site, H(14) is bonded in a single-bond geometry to one C(28) atom. In the twelfth H site, H(15) is bonded in a single-bond geometry to one C(29) atom. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Sm(1) and one C(1) atom. In the second O site, O(2) is bonded in a linear geometry to one Sm(2) and one C(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Sm(1) and one C(8) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Sm(2) and one C(8) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Sm(1), one Sm(2), and one C(9) atom. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one Sm(1) and one C(9) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Sm(2) and one C(16) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Sm(1) and one C(16) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Sm(1) and one C(17) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one C(17) atom. In the eleventh O site, O(11) is bonded in an L-shaped geometry to one Sm(2) and one C(24) atom. In the twelfth O site, O(12) is bonded in an L-shaped geometry to one Sm(2) and one C(24) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Sm(1), one Sm(2), and one C(25) atom. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one Sm(2) and one C(25) atom. Linkers: 28 [O]C(=O)c1cccc(C([O])=O)c1. Metal clusters: 16 [Sm]. The MOF has largest included sphere 7.63 A, density 1.31 g/cm3, surface area 3269.97 m2/g, accessible volume 0.33 cm3/g

MUDTEL_clean

CuH4(C3O)4 crystallizes in the cubic Fm-3m space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. All Cu(1)-O(1) bond lengths are 1.95 Å. In the second Cu site, Cu(2) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(2) atoms. All Cu(2)-O(2) bond lengths are 1.94 Å. There are nine inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.47 Å. The C(1)-O(1) bond length is 1.27 Å. The C(1)-O(2) bond length is 1.28 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(5) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(5) 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 1.38 Å. The C(3)-H(1) bond length is 0.95 Å. In the fourth C site, C(9) is bonded in a trigonal planar geometry to two equivalent C(8) and one H(3) atom. Both C(9)-C(8) bond lengths are 1.38 Å. The C(9)-H(3) bond length is 0.95 Å. In the fifth C site, C(4) is bonded in a trigonal planar geometry to one C(6) and two equivalent C(3) atoms. The C(4)-C(6) bond length is 1.47 Å. In the sixth C site, C(5) is bonded in a distorted single-bond geometry to two equivalent C(2) and one H(2) atom. The C(5)-H(2) bond length is 0.95 Å. In the seventh C site, C(6) is bonded in a linear geometry to one C(4) and one C(7) atom. The C(6)-C(7) bond length is 1.15 Å. In the eighth C site, C(7) is bonded in a linear geometry to one C(6) and one C(8) atom. The C(7)-C(8) bond length is 1.43 Å. In the ninth C site, C(8) is bonded in a trigonal planar geometry to one C(7) and two equivalent C(9) atoms. 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(3) is bonded in a single-bond geometry to one C(9) atom. In the third H site, H(2) is bonded in a single-bond geometry to one C(5) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one 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(2) and one C(1) atom. Linkers: 8 [O]C(=O)c1cc(C#Cc2cc(C#Cc3cc(C([O])=O)cc(C([O])=O)c3)cc(C#Cc3cc(C([O])=O)cc(C([O])=O)c3)c2)cc(C([O])=O)c1. Metal clusters: 12 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. The MOF has largest included sphere 19.10 A, density 0.56 g/cm3, surface area 3865.79 m2/g, accessible volume 1.47 cm3/g

FORPUY_clean

Nd2C13H9(NO5)2CH crystallizes in the monoclinic C2/c space group. The structure consists of eight 02329_fluka molecules inside a Nd2C13H9(NO5)2 framework. In the Nd2C13H9(NO5)2 framework, there are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 7-coordinate geometry to one N(1), one O(1), one O(10), one O(3), one O(6), one O(8), and one O(9) atom. The Nd(1)-N(1) bond length is 2.58 Å. The Nd(1)-O(1) bond length is 2.45 Å. The Nd(1)-O(10) bond length is 2.49 Å. The Nd(1)-O(3) bond length is 2.45 Å. The Nd(1)-O(6) bond length is 2.55 Å. The Nd(1)-O(8) bond length is 2.44 Å. The Nd(1)-O(9) bond length is 2.48 Å. In the second Nd site, Nd(2) is bonded in a 5-coordinate geometry to one N(2), one O(2), one O(4), one O(5), and one O(7) atom. The Nd(2)-N(2) bond length is 2.59 Å. The Nd(2)-O(2) bond length is 2.42 Å. The Nd(2)-O(4) bond length is 2.44 Å. The Nd(2)-O(5) bond length is 2.56 Å. The Nd(2)-O(7) bond length is 2.49 Å. There are thirteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.51 Å. The C(1)-O(1) bond length is 1.28 Å. The C(1)-O(2) bond length is 1.23 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one C(3), and one N(1) atom. The C(2)-C(3) bond length is 1.37 Å. The C(2)-N(1) 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(5) atom. The C(3)-H(5) bond length is 0.93 Å. In the fourth C site, C(5) is bonded in a distorted single-bond geometry to one C(6) and one H(7) atom. The C(5)-C(6) bond length is 1.38 Å. The C(5)-H(7) bond length is 0.93 Å. In the fifth 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 1.47 Å. The C(6)-N(1) bond length is 1.31 Å. In the sixth C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(3), and one O(4) atom. The C(7)-O(3) bond length is 1.26 Å. The C(7)-O(4) bond length is 1.25 Å. In the seventh C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(5), and one O(6) atom. The C(8)-C(9) bond length is 1.47 Å. The C(8)-O(5) bond length is 1.28 Å. The C(8)-O(6) bond length is 1.22 Å. In the eighth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(10), one C(8), and one N(2) atom. The C(9)-C(10) bond length is 1.43 Å. The C(9)-N(2) bond length is 1.32 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(11) is bonded in a distorted single-bond geometry to one C(12) and one H(9) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-H(9) bond length is 0.93 Å. In the eleventh C site, C(12) is bonded in a distorted trigonal planar geometry to one C(11), one C(13), and one H(10) atom. The C(12)-C(13) bond length is 1.41 Å. The C(12)-H(10) bond length is 0.93 Å. In the twelfth C site, C(13) is bonded in a distorted single-bond geometry to one C(12) and one N(2) atom. The C(13)-N(2) bond length is 1.31 Å. In the thirteenth C site, C(14) is bonded in a distorted bent 120 degrees geometry to one O(7) and one O(8) atom. The C(14)-O(7) bond length is 1.23 Å. The C(14)-O(8) 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 Nd(1), one C(2), and one C(6) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Nd(2), one C(13), and one C(9) atom. There are nine 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 0.85 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(9) atom. The H(2)-O(9) bond length is 0.85 Å. In the third H site, H(3) is bonded in a single-bond geometry to one O(10) atom. The H(3)-O(10) bond length is 0.85 Å. 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 0.85 Å. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(3) atom. In the sixth H site, H(7) is bonded in a single-bond geometry to one C(5) atom. In the seventh H site, H(8) is bonded in a single-bond geometry to one C(10) atom. In the eighth H site, H(9) is bonded in a single-bond geometry to one C(11) atom. In the ninth H site, H(10) is bonded in a single-bond geometry to one C(12) atom. There are ten inequivalent O sites. In the first O site, O(6) is bonded in a distorted single-bond geometry to one Nd(1) and one C(8) atom. In the second O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Nd(1), one H(3), and one H(4) atom. In the third O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Nd(1) and one C(1) atom. In the fourth O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Nd(2) and one C(1) atom. In the fifth O site, O(7) is bonded in a bent 120 degrees geometry to one Nd(2) and one C(14) atom. In the sixth O site, O(8) is bonded in a bent 150 degrees geometry to one Nd(1) and one C(14) atom. In the seventh O site, O(9) is bonded in a 1-coordinate geometry to one Nd(1), one H(1), and one H(2) atom. In the eighth O site, O(3) is bonded in a bent 120 degrees geometry to one Nd(1) and one C(7) atom. In the ninth O site, O(4) is bonded in a bent 150 degrees geometry to one Nd(2) and one C(7) atom. In the tenth O site, O(5) is bonded in a distorted single-bond geometry to one Nd(2) and one C(8) atom. Linkers: 16 [O]C(=O)c1cccc(C([O])=O)n1. Metal clusters: 16 [Nd]. The MOF has largest included sphere 9.42 A, density 1.13 g/cm3, surface area 3130.04 m2/g, accessible volume 0.55 cm3/g

GAWKEW_clean

W9Cu4C6PN9H6O26 crystallizes in the monoclinic P2_1/c space group. There are eighteen inequivalent W sites. In the first W site, W(1) is bonded to one O(10), one O(23), one O(33), one O(41), and one O(52) atom to form distorted WO5 square pyramids that share a cornercorner with one W(5)O5 square pyramid, a cornercorner with one W(9)O5 square pyramid, a cornercorner with one P(1)O4 tetrahedra, an edgeedge with one W(11)O5 square pyramid, and an edgeedge with one W(3)O5 square pyramid. The W(1)-O(10) bond length is 2.41 Å. The W(1)-O(23) bond length is 1.94 Å. The W(1)-O(33) bond length is 1.94 Å. The W(1)-O(41) bond length is 1.92 Å. The W(1)-O(52) bond length is 1.87 Å. In the second W site, W(2) is bonded to one O(12), one O(32), one O(5), one O(51), and one O(6) atom to form distorted WO5 square pyramids that share a cornercorner with one W(16)O5 square pyramid, a cornercorner with one P(2)O4 tetrahedra, and an edgeedge with one W(6)O5 square pyramid. The W(2)-O(12) bond length is 1.94 Å. The W(2)-O(32) bond length is 1.92 Å. The W(2)-O(5) bond length is 1.88 Å. The W(2)-O(51) bond length is 2.42 Å. The W(2)-O(6) bond length is 1.88 Å. In the third W site, W(3) is bonded to one O(10), one O(3), one O(35), one O(41), and one O(44) atom to form distorted WO5 square pyramids that share a cornercorner with one W(12)O6 octahedra, a cornercorner with one W(7)O5 square pyramid, a cornercorner with one P(1)O4 tetrahedra, an edgeedge with one W(1)O5 square pyramid, and an edgeedge with one W(11)O5 square pyramid. The corner-sharing octahedral tilt angles are 29°. The W(3)-O(10) bond length is 2.37 Å. The W(3)-O(3) bond length is 1.89 Å. The W(3)-O(35) bond length is 1.93 Å. The W(3)-O(41) bond length is 1.93 Å. The W(3)-O(44) bond length is 1.88 Å. In the fourth W site, W(4) is bonded in a 6-coordinate geometry to one O(12), one O(38), one O(4), one O(47), one O(48), and one O(51) atom. The W(4)-O(12) bond length is 1.94 Å. The W(4)-O(38) bond length is 1.91 Å. The W(4)-O(4) bond length is 1.89 Å. The W(4)-O(47) bond length is 1.77 Å. The W(4)-O(48) bond length is 1.90 Å. The W(4)-O(51) bond length is 2.35 Å. In the fifth W site, W(5) is bonded to one O(23), one O(25), one O(30), one O(31), and one O(34) atom to form distorted WO5 square pyramids that share a cornercorner with one W(10)O6 octahedra, a cornercorner with one W(1)O5 square pyramid, a cornercorner with one W(9)O5 square pyramid, a cornercorner with one P(1)O4 tetrahedra, and an edgeedge with one W(7)O5 square pyramid. The corner-sharing octahedral tilt angles are 19°. The W(5)-O(23) bond length is 1.88 Å. The W(5)-O(25) bond length is 1.85 Å. The W(5)-O(30) bond length is 1.92 Å. The W(5)-O(31) bond length is 2.38 Å. The W(5)-O(34) bond length is 1.90 Å. In the sixth W site, W(6) is bonded to one O(22), one O(37), one O(38), one O(51), and one O(6) atom to form distorted WO5 square pyramids that share a cornercorner with one W(10)O6 octahedra, a cornercorner with one W(18)O5 square pyramid, a cornercorner with one P(2)O4 tetrahedra, and an edgeedge with one W(2)O5 square pyramid. The corner-sharing octahedral tilt angles are 32°. The W(6)-O(22) bond length is 1.89 Å. The W(6)-O(37) bond length is 1.87 Å. The W(6)-O(38) bond length is 1.94 Å. The W(6)-O(51) bond length is 2.39 Å. The W(6)-O(6) bond length is 1.98 Å. In the seventh W site, W(7) is bonded to one O(21), one O(3), one O(30), one O(31), and one O(40) atom to form distorted WO5 square pyramids that share a cornercorner with one W(12)O6 octahedra, a cornercorner with one W(3)O5 square pyramid, a cornercorner with one P(1)O4 tetrahedra, and an edgeedge with one W(5)O5 square pyramid. The corner-sharing octahedral tilt angles are 26°. The W(7)-O(21) bond length is 1.88 Å. The W(7)-O(3) bond length is 1.95 Å. The W(7)-O(30) bond length is 1.88 Å. The W(7)-O(31) bond length is 2.32 Å. The W(7)-O(40) bond length is 1.89 Å. In the eighth W site, W(8) is bonded to one O(11), one O(15), one O(16), one O(17), one O(24), and one O(45) atom to form distorted WO6 octahedra that share a cornercorner with one W(13)O6 octahedra, a cornercorner with one W(11)O5 square pyramid, a cornercorner with one W(15)O5 square pyramid, a cornercorner with one P(1)O4 tetrahedra, and an edgeedge with one W(12)O6 octahedra. The corner-sharing octahedral tilt angles are 21°. The W(8)-O(11) bond length is 1.75 Å. The W(8)-O(15) bond length is 1.92 Å. The W(8)-O(16) bond length is 2.32 Å. The W(8)-O(17) bond length is 1.93 Å. The W(8)-O(24) bond length is 1.95 Å. The W(8)-O(45) bond length is 1.85 Å. In the ninth W site, W(9) is bonded to one O(18), one O(25), one O(42), one O(43), and one O(52) atom to form distorted WO5 square pyramids that share a cornercorner with one W(1)O5 square pyramid, a cornercorner with one W(18)O5 square pyramid, a cornercorner with one W(5)O5 square pyramid, a cornercorner with one P(1)O4 tetrahedra, and an edgeedge with one W(15)O5 square pyramid. The W(9)-O(18) bond length is 1.86 Å. The W(9)-O(25) bond length is 1.94 Å. The W(9)-O(42) bond length is 2.32 Å. The W(9)-O(43) bond length is 1.91 Å. The W(9)-O(52) bond length is 1.97 Å. In the tenth W site, W(10) is bonded to one O(20), one O(22), one O(28), one O(34), one O(46), and one O(8) atom to form distorted WO6 octahedra that share a cornercorner with one W(18)O5 square pyramid, a cornercorner with one W(5)O5 square pyramid, a cornercorner with one W(6)O5 square pyramid, and a cornercorner with one P(2)O4 tetrahedra. The W(10)-O(20) bond length is 1.96 Å. The W(10)-O(22) bond length is 1.95 Å. The W(10)-O(28) bond length is 1.84 Å. The W(10)-O(34) bond length is 1.88 Å. The W(10)-O(46) bond length is 1.78 Å. The W(10)-O(8) bond length is 2.27 Å. In the eleventh W site, W(11) is bonded to one O(10), one O(17), one O(33), one O(35), and one O(49) atom to form distorted WO5 square pyramids that share a cornercorner with one W(8)O6 octahedra, a cornercorner with one W(15)O5 square pyramid, a cornercorner with one P(1)O4 tetrahedra, an edgeedge with one W(1)O5 square pyramid, and an edgeedge with one W(3)O5 square pyramid. The corner-sharing octahedral tilt angles are 31°. The W(11)-O(10) bond length is 2.42 Å. The W(11)-O(17) bond length is 1.88 Å. The W(11)-O(33) bond length is 1.95 Å. The W(11)-O(35) bond length is 1.96 Å. The W(11)-O(49) bond length is 1.86 Å. In the twelfth W site, W(12) is bonded to one O(14), one O(16), one O(19), one O(24), one O(40), and one O(44) atom to form distorted WO6 octahedra that share a cornercorner with one W(16)O5 square pyramid, a cornercorner with one W(3)O5 square pyramid, a cornercorner with one W(7)O5 square pyramid, a cornercorner with one P(1)O4 tetrahedra, and an edgeedge with one W(8)O6 octahedra. The W(12)-O(14) bond length is 1.75 Å. The W(12)-O(16) bond length is 2.34 Å. The W(12)-O(19) bond length is 1.87 Å. The W(12)-O(24) bond length is 1.91 Å. The W(12)-O(40) bond length is 1.90 Å. The W(12)-O(44) bond length is 1.96 Å. In the thirteenth W site, W(13) is bonded to one O(15), one O(36), one O(4), one O(50), one O(7), and one O(9) atom to form distorted WO6 octahedra that share a cornercorner with one W(8)O6 octahedra, a cornercorner with one W(17)O5 square pyramid, a cornercorner with one Cu(6)N3O2 square pyramid, a cornercorner with one P(2)O4 tetrahedra, and an edgeedge with one W(16)O5 square pyramid. The corner-sharing octahedral tilt angles are 21°. The W(13)-O(15) bond length is 1.88 Å. The W(13)-O(36) bond length is 1.94 Å. The W(13)-O(4) bond length is 1.96 Å. The W(13)-O(50) bond length is 1.73 Å. The W(13)-O(7) bond length is 2.29 Å. The W(13)-O(9) bond length is 1.87 Å. In the fourteenth W site, W(14) is bonded in a 6-coordinate geometry to one O(13), one O(20), one O(21), one O(27), one O(5), and one O(8) atom. The W(14)-O(13) bond length is 1.71 Å. The W(14)-O(20) bond length is 1.88 Å. The W(14)-O(21) bond length is 1.93 Å. The W(14)-O(27) bond length is 1.86 Å. The W(14)-O(5) bond length is 1.96 Å. The W(14)-O(8) bond length is 2.36 Å. In the fifteenth W site, W(15) is bonded to one O(26), one O(42), one O(43), one O(45), and one O(49) atom to form distorted WO5 square pyramids that share a cornercorner with one W(8)O6 octahedra, a cornercorner with one W(11)O5 square pyramid, a cornercorner with one W(17)O5 square pyramid, a cornercorner with one P(1)O4 tetrahedra, and an edgeedge with one W(9)O5 square pyramid. The corner-sharing octahedral tilt angles are 28°. The W(15)-O(26) bond length is 1.89 Å. The W(15)-O(42) bond length is 2.39 Å. The W(15)-O(43) bond length is 1.90 Å. The W(15)-O(45) bond length is 1.90 Å. The W(15)-O(49) bond length is 1.96 Å. In the sixteenth W site, W(16) is bonded to one O(19), one O(27), one O(32), one O(36), and one O(7) atom to form distorted WO5 square pyramids that share a cornercorner with one W(12)O6 octahedra, a cornercorner with one W(2)O5 square pyramid, a cornercorner with one P(2)O4 tetrahedra, and an edgeedge with one W(13)O6 octahedra. The corner-sharing octahedral tilt angles are 17°. The W(16)-O(19) bond length is 1.93 Å. The W(16)-O(27) bond length is 1.92 Å. The W(16)-O(32) bond length is 1.92 Å. The W(16)-O(36) bond length is 1.91 Å. The W(16)-O(7) bond length is 2.36 Å. In the seventeenth W site, W(17) is bonded to one O(26), one O(29), one O(39), one O(48), and one O(9) atom to form distorted WO5 square pyramids that share a cornercorner with one W(13)O6 octahedra, a cornercorner with one W(15)O5 square pyramid, a cornercorner with one P(2)O4 tetrahedra, and an edgeedge with one W(18)O5 square pyramid. The corner-sharing octahedral tilt angles are 26°. The W(17)-O(26) bond length is 1.87 Å. The W(17)-O(29) bond length is 1.89 Å. The W(17)-O(39) bond length is 2.34 Å. The W(17)-O(48) bond length is 1.95 Å. The W(17)-O(9) bond length is 1.88 Å. In the eighteenth W site, W(18) is bonded to one O(18), one O(28), one O(29), one O(37), and one O(39) atom to form WO5 square pyramids that share a cornercorner with one W(10)O6 octahedra, a cornercorner with one W(6)O5 square pyramid, a cornercorner with one W(9)O5 square pyramid, a cornercorner with one P(2)O4 tetrahedra, and an edgeedge with one W(17)O5 square pyramid. The corner-sharing octahedral tilt angles are 29°. The W(18)-O(18) bond length is 1.91 Å. The W(18)-O(28) bond length is 1.92 Å. The W(18)-O(29) bond length is 1.92 Å. The W(18)-O(37) bond length is 1.95 Å. The W(18)-O(39) bond length is 2.35 Å. There are eight inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a rectangular see-saw-like geometry to one N(16), one N(2), one O(2), and one O(46) atom. The Cu(1)-N(16) bond length is 2.02 Å. The Cu(1)-N(2) bond length is 2.04 Å. The Cu(1)-O(2) bond length is 1.97 Å. The Cu(1)-O(46) bond length is 1.94 Å. In the second Cu site, Cu(2) is bonded in a T-shaped geometry to one N(8), one N(9), and one O(2) atom. The Cu(2)-N(8) bond length is 1.96 Å. The Cu(2)-N(9) bond length is 1.94 Å. The Cu(2)-O(2) bond length is 2.03 Å. In the third Cu site, Cu(3) is bonded in a rectangular see-saw-like geometry to one N(18), one N(3), one O(1), and one O(14) atom. The Cu(3)-N(18) bond length is 1.95 Å. The Cu(3)-N(3) bond length is 1.95 Å. The Cu(3)-O(1) bond length is 2.03 Å. The Cu(3)-O(14) bond length is 1.98 Å. In the fourth Cu site, Cu(4) is bonded in a rectangular see-saw-like geometry to one N(1), one N(11), one O(1), and one O(11) atom. The Cu(4)-N(1) bond length is 2.00 Å. The Cu(4)-N(11) bond length is 1.99 Å. The Cu(4)-O(1) bond length is 1.91 Å. The Cu(4)-O(11) bond length is 2.05 Å. In the fifth Cu site, Cu(5) is bonded in a see-saw-like geometry to one N(17), one N(4), one N(7), and one O(13) atom. The Cu(5)-N(17) bond length is 1.90 Å. The Cu(5)-N(4) bond length is 2.09 Å. The Cu(5)-N(7) bond length is 1.96 Å. The Cu(5)-O(13) bond length is 2.26 Å. In the sixth Cu site, Cu(6) is bonded to one N(12), one N(15), one N(5), one O(1), and one O(50) atom to form CuN3O2 square pyramids that share a cornercorner with one W(13)O6 octahedra. The corner-sharing octahedral tilt angles are 25°. The Cu(6)-N(12) bond length is 1.98 Å. The Cu(6)-N(15) bond length is 2.07 Å. The Cu(6)-N(5) bond length is 1.94 Å. The Cu(6)-O(1) bond length is 2.02 Å. The Cu(6)-O(50) bond length is 2.23 Å. In the seventh Cu site, Cu(7) is bonded in a square co-planar geometry to one N(14), one N(6), one O(2), and one O(47) atom. The Cu(7)-N(14) bond length is 1.94 Å. The Cu(7)-N(6) bond length is 1.96 Å. The Cu(7)-O(2) bond length is 2.01 Å. The Cu(7)-O(47) bond length is 2.00 Å. In the eighth Cu site, Cu(8) is bonded in a bent 150 degrees geometry to one N(10) and one N(13) atom. The Cu(8)-N(10) bond length is 2.00 Å. The Cu(8)-N(13) bond length is 2.00 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(15), one N(2), and one H(1) atom. The C(1)-N(15) bond length is 1.38 Å. The C(1)-N(2) bond length is 1.29 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one N(1), one N(4), and one H(2) atom. The C(2)-N(1) bond length is 1.32 Å. The C(2)-N(4) bond length is 1.28 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(13), one N(16), and one H(3) atom. The C(3)-N(13) bond length is 1.39 Å. The C(3)-N(16) bond length is 1.28 Å. The C(3)-H(3) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one N(7), one N(8), and one H(4) atom. The C(4)-N(7) bond length is 1.34 Å. The C(4)-N(8) bond length is 1.32 Å. The C(4)-H(4) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one N(18), one N(4), and one H(5) atom. The C(5)-N(18) bond length is 1.30 Å. The C(5)-N(4) bond length is 1.35 Å. The C(5)-H(5) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one N(17), one N(5), and one H(6) atom. The C(6)-N(17) bond length is 1.37 Å. The C(6)-N(5) bond length is 1.31 Å. The C(6)-H(6) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one N(15), one N(6), and one H(7) atom. The C(7)-N(15) bond length is 1.32 Å. The C(7)-N(6) bond length is 1.29 Å. The C(7)-H(7) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one N(17), one N(3), and one H(8) atom. The C(8)-N(17) bond length is 1.34 Å. The C(8)-N(3) bond length is 1.33 Å. The C(8)-H(8) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a trigonal planar geometry to one N(10), one N(12), and one H(9) atom. The C(9)-N(10) bond length is 1.36 Å. The C(9)-N(12) bond length is 1.27 Å. The C(9)-H(9) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one N(13), one N(9), and one H(10) atom. The C(10)-N(13) bond length is 1.35 Å. The C(10)-N(9) bond length is 1.32 Å. The C(10)-H(10) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one N(10), one N(11), and one H(11) atom. The C(11)-N(10) bond length is 1.35 Å. The C(11)-N(11) bond length is 1.28 Å. The C(11)-H(11) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one N(14), one N(7), and one H(12) atom. The C(12)-N(14) bond length is 1.32 Å. The C(12)-N(7) bond length is 1.30 Å. The C(12)-H(12) bond length is 0.93 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(16), one O(31), and one O(42) atom to form PO4 tetrahedra that share a cornercorner with one W(12)O6 octahedra, a cornercorner with one W(8)O6 octahedra, a cornercorner with one W(1)O5 square pyramid, a cornercorner with one W(11)O5 square pyramid, a cornercorner with one W(15)O5 square pyramid, a cornercorner with one W(3)O5 square pyramid, a cornercorner with one W(5)O5 square pyramid, a cornercorner with one W(7)O5 square pyramid, and a cornercorner with one W(9)O5 square pyramid. The corner-sharing octahedral tilt angles range from 51-52°. The P(1)-O(10) bond length is 1.55 Å. The P(1)-O(16) bond length is 1.52 Å. The P(1)-O(31) bond length is 1.55 Å. The P(1)-O(42) bond length is 1.54 Å. In the second P site, P(2) is bonded to one O(39), one O(51), one O(7), and one O(8) atom to form PO4 tetrahedra that share a cornercorner with one W(10)O6 octahedra, a cornercorner with one W(13)O6 octahedra, a cornercorner with one W(16)O5 square pyramid, a cornercorner with one W(17)O5 square pyramid, a cornercorner with one W(18)O5 square pyramid, a cornercorner with one W(2)O5 square pyramid, and a cornercorner with one W(6)O5 square pyramid. The corner-sharing octahedral tilt angles range from 52-53°. The P(2)-O(39) bond length is 1.52 Å. The P(2)-O(51) bond length is 1.59 Å. The P(2)-O(7) bond length is 1.55 Å. The P(2)-O(8) bond length is 1.56 Å. There are eighteen inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Cu(4), one C(2), and one N(18) atom. The N(1)-N(18) bond length is 1.33 Å. In the second N site, N(2) is bonded in a 3-coordinate geometry to one Cu(1), one C(1), and one N(6) atom. The N(2)-N(6) bond length is 1.41 Å. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Cu(3), one C(8), and one N(5) atom. The N(3)-N(5) bond length is 1.39 Å. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Cu(5), one C(2), and one C(5) atom. In the fifth N site, N(5) is bonded in a 3-coordinate geometry to one Cu(6), one C(6), and one N(3) atom. In the sixth N site, N(6) is bonded in a 3-coordinate geometry to one Cu(7), one C(7), and one N(2) atom. In the seventh N site, N(7) is bonded in a trigonal planar geometry to one Cu(5), one C(12), and one C(4) atom. In the eighth N site, N(8) is bonded in a distorted trigonal planar geometry to one Cu(2), one C(4), and one N(14) atom. The N(8)-N(14) bond length is 1.34 Å. In the ninth N site, N(9) is bonded in a 3-coordinate geometry to one Cu(2), one C(10), and one N(16) atom. The N(9)-N(16) bond length is 1.38 Å. In the tenth N site, N(10) is bonded in a distorted trigonal planar geometry to one Cu(8), one C(11), and one C(9) atom. In the eleventh N site, N(11) is bonded in a distorted trigonal planar geometry to one Cu(4), one C(11), and one N(12) atom. The N(11)-N(12) bond length is 1.35 Å. In the twelfth N site, N(12) is bonded in a 3-coordinate geometry to one Cu(6), one C(9), and one N(11) atom. In the thirteenth N site, N(13) is bonded in a trigonal planar geometry to one Cu(8), one C(10), and one C(3) atom. In the fourteenth N site, N(14) is bonded in a 3-coordinate geometry to one Cu(7), one C(12), and one N(8) atom. In the fifteenth N site, N(15) is bonded in a distorted trigonal planar geometry to one Cu(6), one C(1), and one C(7) atom. In the sixteenth N site, N(16) is bonded in a 3-coordinate geometry to one Cu(1), one C(3), and one N(9) atom. In the seventeenth N site, N(17) is bonded in a trigonal planar geometry to one Cu(5), one C(6), and one C(8) atom. In the eighteenth N site, N(18) is bonded in a 3-coordinate geometry to one Cu(3), one C(5), and one N(1) atom. There are twelve inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(3) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(5) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(6) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(7) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(8) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(9) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(10) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(11) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(12) atom. There are fifty-two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Cu(3), one Cu(4), and one Cu(6) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Cu(1), one Cu(2), and one Cu(7) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one W(3) and one W(7) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one W(13) and one W(4) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one W(14) and one W(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one W(2) and one W(6) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one W(13), one W(16), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one W(10), one W(14), and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one W(13) and one W(17) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one W(1), one W(11), one W(3), and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one W(8) and one Cu(4) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one W(2) and one W(4) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one W(14) and one Cu(5) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one W(12) and one Cu(3) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one W(13) and one W(8) atom. In the sixteenth O site, O(16) is bonded in a distorted single-bond geometry to one W(12), one W(8), and one P(1) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one W(11) and one W(8) atom. In the eighteenth O site, O(18) is bonded in a linear geometry to one W(18) and one W(9) atom. In the nineteenth O site, O(19) is bonded in a distorted linear geometry to one W(12) and one W(16) atom. In the twentieth O site, O(20) is bonded in a bent 120 degrees geometry to one W(10) and one W(14) atom. In the twenty-first O site, O(21) is bonded in a linear geometry to one W(14) and one W(7) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one W(10) and one W(6) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one W(1) and one W(5) atom. In the twenty-fourth O site, O(24) is bonded in a bent 120 degrees geometry to one W(12) and one W(8) atom. In the twenty-fifth O site, O(25) is bonded in a bent 150 degrees geometry to one W(5) and one W(9) atom. In the twenty-sixth O site, O(26) is bonded in a bent 150 degrees geometry to one W(15) and one W(17) atom. In the twenty-seventh O site, O(27) is bonded in a bent 150 degrees geometry to one W(14) and one W(16) atom. In the twenty-eighth O site, O(28) is bonded in a bent 150 degrees geometry to one W(10) and one W(18) atom. In the twenty-ninth O site, O(29) is bonded in a bent 120 degrees geometry to one W(17) and one W(18) atom. In the thirtieth O site, O(30) is bonded in a bent 120 degrees geometry to one W(5) and one W(7) atom. In the thirty-first O site, O(31) is bonded in a distorted single-bond geometry to one W(5), one W(7), and one P(1) atom. In the thirty-second O site, O(32) is bonded in a bent 150 degrees geometry to one W(16) and one W(2) atom. In the thirty-third O site, O(33) is bonded in a bent 120 degrees geometry to one W(1) and one W(11) atom. In the thirty-fourth O site, O(34) is bonded in a bent 150 degrees geometry to one W(10) and one W(5) atom. In the thirty-fifth O site, O(35) is bonded in a bent 120 degrees geometry to one W(11) and one W(3) atom. In the thirty-sixth O site, O(36) is bonded in a bent 120 degrees geometry to one W(13) and one W(16) atom. In the thirty-seventh O site, O(37) is bonded in a bent 150 degrees geometry to one W(18) and one W(6) atom. In the thirty-eighth O site, O(38) is bonded in a bent 120 degrees geometry to one W(4) and one W(6) atom. In the thirty-ninth O site, O(39) is bonded in a distorted single-bond geometry to one W(17), one W(18), and one P(2) atom. In the fortieth O site, O(40) is bonded in a bent 150 degrees geometry to one W(12) and one W(7) atom. In the forty-first O site, O(41) is bonded in a bent 120 degrees geometry to one W(1) and one W(3) atom. In the forty-second O site, O(42) is bonded in a distorted single-bond geometry to one W(15), one W(9), and one P(1) atom. In the forty-third O site, O(43) is bonded in a bent 120 degrees geometry to one W(15) and one W(9) atom. In the forty-fourth O site, O(44) is bonded in a bent 150 degrees geometry to one W(12) and one W(3) atom. In the forty-fifth O site, O(45) is bonded in a bent 150 degrees geometry to one W(15) and one W(8) atom. In the forty-sixth O site, O(46) is bonded in a distorted bent 150 degrees geometry to one W(10) and one Cu(1) atom. In the forty-seventh O site, O(47) is bonded in a bent 150 degrees geometry to one W(4) and one Cu(7) atom. In the forty-eighth O site, O(48) is bonded in a bent 150 degrees geometry to one W(17) and one W(4) atom. In the forty-ninth O site, O(49) is bonded in a bent 150 degrees geometry to one W(11) and one W(15) atom. In the fiftieth O site, O(50) is bonded in a bent 150 degrees geometry to one W(13) and one Cu(6) atom. In the fifty-first O site, O(51) is bonded in a distorted single-bond geometry to one W(2), one W(4), one W(6), and one P(2) atom. In the fifty-second O site, O(52) is bonded in a bent 150 degrees geometry to one W(1) and one W(9) atom. Linkers: 8 C1=NC=N[N]1 ,10 [N]1=CN=NC=1 ,6 C1=NN=C[N]1. Metal clusters: 32 [Cu] ,72 [W]. The MOF has largest included sphere 5.75 A, density 3.75 g/cm3, surface area 1222.24 m2/g, accessible volume 0.12 cm3/g

GEZYOB_clean

V9P17H26O57 crystallizes in the hexagonal P6_3/m space group. There are three inequivalent V sites. In the first V site, V(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 VO6 octahedra that share a cornercorner with one P(1)HO3 tetrahedra, a cornercorner with one P(3)HO3 tetrahedra, and corners with three equivalent P(2)HO3 tetrahedra. The V(1)-O(1) bond length is 2.00 Å. The V(1)-O(2) bond length is 1.97 Å. The V(1)-O(3) bond length is 2.00 Å. The V(1)-O(4) bond length is 1.99 Å. The V(1)-O(5) bond length is 1.96 Å. The V(1)-O(6) bond length is 2.10 Å. In the second V site, V(2) is bonded to six equivalent O(9) atoms to form VO6 octahedra that share corners with six equivalent P(1)HO3 tetrahedra. All V(2)-O(9) bond lengths are 2.01 Å. In the third V site, V(3) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form VO6 octahedra that share corners with three equivalent P(1)HO3 tetrahedra and corners with three equivalent P(4)HO3 tetrahedra. All V(3)-O(7) bond lengths are 1.99 Å. All V(3)-O(8) bond lengths are 2.01 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one H(2), one O(4), one O(8), and one O(9) atom to form distorted PHO3 tetrahedra that share a cornercorner with one V(1)O6 octahedra, a cornercorner with one V(2)O6 octahedra, and a cornercorner with one V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-46°. The P(1)-H(2) bond length is 1.34 Å. The P(1)-O(4) bond length is 1.52 Å. The P(1)-O(8) bond length is 1.51 Å. The P(1)-O(9) bond length is 1.53 Å. In the second P site, P(2) is bonded to one H(1), one O(1), one O(2), and one O(3) atom to form distorted PHO3 tetrahedra that share corners with three equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-47°. The P(2)-H(1) bond length is 1.34 Å. The P(2)-O(1) bond length is 1.52 Å. The P(2)-O(2) bond length is 1.51 Å. The P(2)-O(3) bond length is 1.52 Å. In the third P site, P(3) is bonded to one H(4) and three equivalent O(5) atoms to form distorted PHO3 tetrahedra that share corners with three equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 31°. The P(3)-H(4) bond length is 1.36 Å. All P(3)-O(5) bond lengths are 1.52 Å. In the fourth P site, P(4) is bonded to one H(6), one O(10), and two equivalent O(7) atoms to form distorted PHO3 tetrahedra that share corners with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles are 39°. The P(4)-H(6) bond length is 1.39 Å. The P(4)-O(10) bond length is 1.53 Å. Both P(4)-O(7) bond lengths are 1.49 Å. There are six 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. In the third H site, H(3) is bonded in a single-bond geometry to one O(6) atom. The H(3)-O(6) bond length is 0.84 Å. In the fourth H site, H(4) is bonded in a single-bond geometry to one P(3) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(10) atom. The H(5)-O(10) bond length is 0.82 Å. In the sixth H site, H(6) is bonded in a single-bond geometry to one P(4) atom. There are ten inequivalent O sites. In the first O site, O(10) is bonded in a water-like geometry to one P(4) and one H(5) atom. In the second O site, O(1) is bonded in a distorted bent 120 degrees geometry to one V(1) and one P(2) atom. In the third O site, O(2) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(2) atom. In the fourth O site, O(3) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(2) atom. In the fifth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the sixth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one P(3) atom. In the seventh O site, O(6) is bonded in a distorted bent 120 degrees geometry to one V(1) and one H(3) atom. In the eighth O site, O(7) is bonded in a bent 150 degrees geometry to one V(3) and one P(4) atom. In the ninth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one V(3) and one P(1) atom. In the tenth O site, O(9) is bonded in a bent 150 degrees geometry to one V(2) and one P(1) atom. Linkers: 28 [O][PH]([O])=O ,6 [O][PH](=O)O. Metal clusters: 18 [V]. The MOF has largest included sphere 5.97 A, density 1.47 g/cm3, surface area 2803.28 m2/g, accessible volume 0.31 cm3/g

XAHPAZ_clean

CuC14H4O5 crystallizes in the tetragonal I4_122 space group. Cu(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(4) atom. The Cu(1)-O(1) bond length is 1.94 Å. The Cu(1)-O(2) bond length is 1.99 Å. The Cu(1)-O(3) bond length is 2.00 Å. The Cu(1)-O(4) bond length is 1.95 Å. There are fourteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(1)-C(2) bond length is 1.41 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(10), and one C(12) atom. The C(2)-C(10) bond length is 1.37 Å. The C(2)-C(12) bond length is 1.50 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(5), one C(8), and one C(9) atom. The C(3)-C(5) bond length is 1.41 Å. The C(3)-C(8) bond length is 1.37 Å. The C(3)-C(9) bond length is 1.51 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(7) atom. The C(4)-C(4) bond length is 1.51 Å. The C(4)-C(6) bond length is 1.41 Å. The C(4)-C(7) bond length is 1.38 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(10), one C(3), and one C(6) atom. The C(5)-C(10) bond length is 1.42 Å. The C(5)-C(6) bond length is 1.44 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(11), one C(4), and one C(5) atom. The C(6)-C(11) bond length is 1.41 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(4), one C(8), and one O(5) atom. The C(7)-C(8) bond length is 1.39 Å. The C(7)-O(5) bond length is 1.37 Å. In the eighth C site, C(8) is bonded in a distorted single-bond geometry to one C(3), one C(7), and one H(2) atom. The C(8)-H(2) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(3), and one O(4) atom. The C(9)-O(3) bond length is 1.25 Å. The C(9)-O(4) bond length is 1.25 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(2), one C(5), and one H(3) atom. The C(10)-H(3) bond length is 0.93 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to 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 bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(12)-O(1) bond length is 1.26 Å. The C(12)-O(2) bond length is 1.25 Å. In the thirteenth C site, C(13) is bonded in a single-bond geometry to one C(14) and one O(5) atom. The C(13)-C(14) bond length is 1.49 Å. The C(13)-O(5) bond length is 1.49 Å. In the fourteenth C site, C(14) is bonded in a single-bond geometry to one C(13) 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(8) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(10) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(11) atom. There are five 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(12) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cu(1) and one C(12) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(9) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Cu(1) and one C(9) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one C(13) and one C(7) atom. Linkers: 6 [C][C]Oc1cc(C([O])=O)c2cc(C([O])=O)ccc2c1-c1c(O[C][C])cc(C([O])=O)c2cc(C([O])=O)ccc12. Metal clusters: 4 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: wbl. The MOF has largest included sphere 8.60 A, density 0.72 g/cm3, surface area 4133.51 m2/g, accessible volume 0.97 cm3/g

NOWGIR_clean

Ag7H16(C6N5)4 crystallizes in the monoclinic Cc space group. There are seven inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a distorted rectangular see-saw-like geometry to one N(1), one N(12), one N(13), and one N(20) atom. The Ag(1)-N(1) bond length is 2.28 Å. The Ag(1)-N(12) bond length is 2.64 Å. The Ag(1)-N(13) bond length is 2.28 Å. The Ag(1)-N(20) bond length is 2.37 Å. In the second Ag site, Ag(2) is bonded in a linear geometry to one N(15) and one N(2) atom. The Ag(2)-N(15) bond length is 2.18 Å. The Ag(2)-N(2) bond length is 2.16 Å. In the third Ag site, Ag(3) is bonded in a bent 150 degrees geometry to one N(16) and one N(3) atom. The Ag(3)-N(16) bond length is 2.12 Å. The Ag(3)-N(3) bond length is 2.13 Å. In the fourth Ag site, Ag(4) is bonded in a distorted trigonal non-coplanar geometry to one N(4), one N(5), and one N(7) atom. The Ag(4)-N(4) bond length is 2.21 Å. The Ag(4)-N(5) bond length is 2.23 Å. The Ag(4)-N(7) bond length is 2.35 Å. In the fifth Ag site, Ag(5) is bonded in a trigonal planar geometry to one N(14), one N(6), and one N(8) atom. The Ag(5)-N(14) bond length is 2.19 Å. The Ag(5)-N(6) bond length is 2.28 Å. The Ag(5)-N(8) bond length is 2.20 Å. In the sixth Ag site, Ag(6) is bonded in a trigonal planar geometry to one N(11), one N(18), and one N(19) atom. The Ag(6)-N(11) bond length is 2.31 Å. The Ag(6)-N(18) bond length is 2.22 Å. The Ag(6)-N(19) bond length is 2.21 Å. In the seventh Ag site, Ag(7) is bonded in a linear geometry to one N(10) and one N(9) atom. The Ag(7)-N(10) bond length is 2.32 Å. The Ag(7)-N(9) bond length is 2.31 Å. There are twenty-four inequivalent C sites. In the first C site, C(23) is bonded in a single-bond geometry to one C(1) and one H(15) atom. The C(23)-C(1) bond length is 1.38 Å. The C(23)-H(15) bond length is 0.93 Å. In the second C site, C(24) is bonded in a distorted water-like geometry to one C(22), one N(15), and one N(5) atom. The C(24)-C(22) bond length is 1.49 Å. The C(24)-N(15) bond length is 1.30 Å. The C(24)-N(5) bond length is 1.31 Å. In the third C site, C(1) is bonded in a distorted trigonal planar geometry to one C(23), one N(10), and one H(12) atom. The C(1)-N(10) bond length is 1.34 Å. The C(1)-H(12) bond length is 0.93 Å. In the fourth C site, C(2) is bonded in a distorted trigonal planar geometry to one C(10), one N(3), and one H(8) atom. The C(2)-C(10) bond length is 1.38 Å. The C(2)-N(3) bond length is 1.38 Å. The C(2)-H(8) bond length is 0.93 Å. In the fifth C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(9), one N(2), and one H(9) atom. The C(3)-C(9) bond length is 1.38 Å. The C(3)-N(2) bond length is 1.35 Å. The C(3)-H(9) bond length is 0.93 Å. In the sixth C site, C(4) is bonded in a trigonal planar geometry to one C(11), one C(17), and one C(20) atom. The C(4)-C(11) bond length is 1.49 Å. The C(4)-C(17) bond length is 1.39 Å. The C(4)-C(20) bond length is 1.39 Å. In the seventh C site, C(5) is bonded in a distorted trigonal planar geometry to one C(13), one N(1), and one N(4) atom. The C(5)-C(13) bond length is 1.46 Å. The C(5)-N(1) bond length is 1.33 Å. The C(5)-N(4) bond length is 1.32 Å. In the eighth C site, C(6) is bonded in a distorted single-bond geometry to one C(15) and one H(2) atom. The C(6)-C(15) bond length is 1.32 Å. The C(6)-H(2) bond length is 0.93 Å. In the ninth C site, C(7) is bonded in a single-bond geometry to one C(13) and one H(16) atom. The C(7)-C(13) bond length is 1.38 Å. The C(7)-H(16) bond length is 0.93 Å. In the tenth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(13), one N(3), and one H(6) atom. The C(8)-C(13) bond length is 1.38 Å. The C(8)-N(3) bond length is 1.35 Å. The C(8)-H(6) bond length is 0.93 Å. In the eleventh C site, C(9) is bonded in a trigonal planar geometry to one C(16), one C(18), and one C(3) atom. The C(9)-C(16) bond length is 1.37 Å. The C(9)-C(18) bond length is 1.50 Å. In the twelfth C site, C(10) is bonded in a distorted single-bond geometry to one C(2) and one H(14) atom. The C(10)-H(14) bond length is 0.93 Å. In the thirteenth C site, C(11) is bonded in a distorted trigonal planar geometry to one C(4), one N(16), and one N(17) atom. The C(11)-N(16) bond length is 1.33 Å. The C(11)-N(17) bond length is 1.33 Å. In the fourteenth C site, C(12) is bonded in a 2-coordinate geometry to one C(22), one N(10), and one H(3) atom. The C(12)-C(22) bond length is 1.37 Å. The C(12)-N(10) bond length is 1.34 Å. The C(12)-H(3) bond length is 0.93 Å. In the fifteenth C site, C(13) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(8) atom. In the sixteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(21) and one H(7) atom. The C(14)-C(21) bond length is 1.41 Å. The C(14)-H(7) bond length is 0.93 Å. In the seventeenth C site, C(15) is bonded in a distorted trigonal planar geometry to one C(6), one N(2), and one H(10) atom. The C(15)-N(2) bond length is 1.37 Å. The C(15)-H(10) bond length is 0.93 Å. In the eighteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(9) and one H(5) atom. The C(16)-H(5) bond length is 0.93 Å. In the nineteenth C site, C(17) is bonded in a distorted trigonal planar geometry to one C(4), one N(13), and one H(11) atom. The C(17)-N(13) bond length is 1.36 Å. The C(17)-H(11) bond length is 0.93 Å. In the twentieth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(9), one N(19), and one N(8) atom. The C(18)-N(19) bond length is 1.28 Å. The C(18)-N(8) bond length is 1.31 Å. In the twenty-first C site, C(19) is bonded in a distorted single-bond geometry to one C(22) and one H(13) atom. The C(19)-C(22) bond length is 1.47 Å. The C(19)-H(13) bond length is 0.93 Å. In the twenty-second C site, C(20) is bonded in a distorted single-bond geometry to one C(4) and one H(4) atom. The C(20)-H(4) bond length is 0.93 Å. In the twenty-third C site, C(21) is bonded in a distorted trigonal planar geometry to one C(14), one N(13), and one H(1) atom. The C(21)-N(13) bond length is 1.33 Å. The C(21)-H(1) bond length is 0.93 Å. In the twenty-fourth C site, C(22) is bonded in a trigonal planar geometry to one C(12), one C(19), and one C(24) atom. There are twenty inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Ag(1), one C(5), and one N(6) atom. The N(1)-N(6) bond length is 1.36 Å. In the second N site, N(2) is bonded in a trigonal planar geometry to one Ag(2), one C(15), and one C(3) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Ag(3), one C(2), and one C(8) atom. In the fourth N site, N(4) is bonded in a 3-coordinate geometry to one Ag(4), one C(5), and one N(11) atom. The N(4)-N(11) bond length is 1.40 Å. In the fifth N site, N(5) is bonded in a distorted trigonal planar geometry to one Ag(4), one C(24), and one N(12) atom. The N(5)-N(12) bond length is 1.35 Å. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one Ag(5), one N(1), and one N(11) atom. The N(6)-N(11) bond length is 1.31 Å. In the seventh N site, N(7) is bonded in a distorted trigonal planar geometry to one Ag(4), one N(19), and one N(20) atom. The N(7)-N(19) bond length is 1.38 Å. The N(7)-N(20) bond length is 1.30 Å. In the eighth N site, N(8) is bonded in a 3-coordinate geometry to one Ag(5), one C(18), and one N(20) atom. The N(8)-N(20) bond length is 1.37 Å. In the ninth N site, N(9) is bonded in a trigonal planar geometry to one Ag(7), one N(12), and one N(15) atom. The N(9)-N(12) bond length is 1.36 Å. The N(9)-N(15) bond length is 1.32 Å. In the tenth N site, N(10) is bonded in a trigonal planar geometry to one Ag(7), one C(1), and one C(12) atom. In the eleventh N site, N(11) is bonded in a distorted trigonal planar geometry to one Ag(6), one N(4), and one N(6) atom. In the twelfth N site, N(12) is bonded in a trigonal planar geometry to one Ag(1), one N(5), and one N(9) atom. In the thirteenth N site, N(13) is bonded in a trigonal planar geometry to one Ag(1), one C(17), and one C(21) atom. In the fourteenth N site, N(14) is bonded in a trigonal planar geometry to one Ag(5), one N(16), and one N(18) atom. The N(14)-N(16) bond length is 1.34 Å. The N(14)-N(18) bond length is 1.30 Å. In the fifteenth N site, N(15) is bonded in a 3-coordinate geometry to one Ag(2), one C(24), and one N(9) atom. In the sixteenth N site, N(16) is bonded in a 3-coordinate geometry to one Ag(3), one C(11), and one N(14) atom. In the seventeenth N site, N(17) is bonded in a distorted single-bond geometry to one C(11) and one N(18) atom. The N(17)-N(18) bond length is 1.34 Å. In the eighteenth N site, N(18) is bonded in a distorted trigonal planar geometry to one Ag(6), one N(14), and one N(17) atom. In the nineteenth N site, N(19) is bonded in a 3-coordinate geometry to one Ag(6), one C(18), and one N(7) atom. In the twentieth N site, N(20) is bonded in a distorted trigonal planar geometry to one Ag(1), one N(7), and one N(8) atom. There are sixteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(21) 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(12) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(20) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(16) 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(14) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(2) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(3) 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(1) 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(10) 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(7) atom. Linkers: 2 c1cncc(C2=N[N]N=N2)c1 ,5 c1cncc(C2=NN=N[N]2)c1. Metal clusters: 14 [Ag]. The MOF has largest included sphere 9.36 A, density 1.44 g/cm3, surface area 2766.66 m2/g, accessible volume 0.45 cm3/g

AWEZOS01_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 1.94 Å. The Cu(1)-N(14) bond length is 1.97 Å. The Cu(1)-N(17) bond length is 1.95 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 1.87 Å. The Cu(2)-N(2) bond length is 1.86 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 1.91 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 1.89 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 1.89 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 1.91 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 1.86 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(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 second 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 1.33 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 1.40 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 1.38 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(33,35) atom. The C(17)-H(33,35) 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(33,35) atom. The C(19)-H(33,35) 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(41,42) atom. The C(30)-H(41,42) 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(41,42) atom. The C(31)-H(41,42) 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 1.36 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 1.38 Å. The C(36)-C(39) bond length is 1.39 Å. The C(36)-C(40) bond length is 1.46 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 1.36 Å. The C(40)-N(18) bond length is 1.33 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 1.37 Å. The C(43)-N(3) bond length is 1.33 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 1.40 Å. The C(44)-C(47) bond length is 1.38 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 1.39 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 1.33 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 1.40 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) atom. The C(59)-H(58) 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 1.37 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 1.32 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(61) atom. The C(65)-C(70) bond length is 1.39 Å. The C(65)-H(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 1.39 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 1.47 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 1.37 Å. The C(72)-C(74) bond length is 1.37 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 1.39 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-two 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(33,35) is bonded in a single-bond geometry to one C(17) atom. In the sixth H site, H(37) is bonded in a single-bond geometry to one C(23) atom. In the seventh H site, H(39) is bonded in a single-bond geometry to one C(26) atom. In the eighth H site, H(41,42) is bonded in a single-bond geometry to one C(30) atom. In the ninth H site, H(45) is bonded in a single-bond geometry to one C(37) atom. In the tenth H site, H(47) is bonded in a single-bond geometry to one C(39) atom. In the eleventh H site, H(49) is bonded in a single-bond geometry to one C(45) atom. In the twelfth H site, H(50) is bonded in a single-bond geometry to one C(47) atom. In the thirteenth H site, H(53) is bonded in a single-bond geometry to one C(50) atom. In the fourteenth H site, H(55) is bonded in a single-bond geometry to one C(54) atom. In the fifteenth H site, H(57) is bonded in a single-bond geometry to one C(58) atom. In the sixteenth H site, H(58) is bonded in a single-bond geometry to one C(59) atom. In the seventeenth H site, H(61) is bonded in a single-bond geometry to one C(65) atom. In the eighteenth H site, H(64) is bonded in a single-bond geometry to one C(69) atom. In the nineteenth H site, H(65) is bonded in a single-bond geometry to one C(73) atom. In the twentieth H site, H(66) is bonded in a single-bond geometry to one C(74) atom. In the twenty-first H site, H(69) is bonded in a single-bond geometry to one C(79) atom. In the twenty-second 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 4444.20 m2/g, accessible volume 0.20 cm3/g

RAZJIM_clean

AgH8(C2N)4AgH8(CS)10 is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two AgH8(C2N)4 clusters and one AgH8(CS)10 cluster. In each AgH8(C2N)4 cluster, Ag(2) is bonded in a distorted trigonal pyramidal geometry to one N(1), one N(2), one N(3), and one N(4) atom. The Ag(2)-N(1) bond length is 2.34 Å. The Ag(2)-N(2) bond length is 2.22 Å. The Ag(2)-N(3) bond length is 2.21 Å. The Ag(2)-N(4) bond length is 2.33 Å. There are eight inequivalent C sites. In the first C site, C(5) is bonded in a water-like geometry to one C(6), one H(3), and one H(4) atom. The C(5)-C(6) bond length is 1.46 Å. The C(5)-H(3) bond length is 0.92 Å. The C(5)-H(4) bond length is 0.94 Å. In the second C site, C(6) is bonded in a linear geometry to one C(5) and one N(1) atom. The C(6)-N(1) bond length is 1.14 Å. In the third C site, C(8) is bonded in a water-like geometry to one C(9), one H(7), and one H(8) atom. The C(8)-C(9) bond length is 1.46 Å. The C(8)-H(7) bond length is 0.90 Å. The C(8)-H(8) bond length is 0.95 Å. In the fourth C site, C(9) is bonded in a linear geometry to one C(8) and one N(2) atom. The C(9)-N(2) bond length is 1.13 Å. In the fifth C site, C(14) is bonded in a distorted water-like geometry to one C(15), one H(11), and one H(12) atom. The C(14)-C(15) bond length is 1.47 Å. The C(14)-H(11) bond length is 0.93 Å. The C(14)-H(12) bond length is 0.91 Å. In the sixth C site, C(15) is bonded in a linear geometry to one C(14) and one N(3) atom. The C(15)-N(3) bond length is 1.13 Å. In the seventh C site, C(17) is bonded in a water-like geometry to one C(18), one H(15), and one H(16) atom. The C(17)-C(18) bond length is 1.46 Å. The C(17)-H(15) bond length is 0.92 Å. The C(17)-H(16) bond length is 0.94 Å. In the eighth C site, C(18) is bonded in a linear geometry to one C(17) and one N(4) atom. The C(18)-N(4) bond length is 1.13 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a linear geometry to one Ag(2) and one C(6) atom. In the second N site, N(2) is bonded in a linear geometry to one Ag(2) and one C(9) atom. In the third N site, N(3) is bonded in a linear geometry to one Ag(2) and one C(15) atom. In the fourth N site, N(4) is bonded in a bent 150 degrees geometry to one Ag(2) and one C(18) atom. There are eight 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(4) is bonded in a single-bond geometry to one C(5) 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(8) atom. In the fifth H site, H(11) is bonded in a single-bond geometry to one C(14) atom. In the sixth H site, H(12) is bonded in a single-bond geometry to one C(14) atom. In the seventh H site, H(15) is bonded in a single-bond geometry to one C(17) atom. In the eighth H site, H(16) is bonded in a single-bond geometry to one C(17) atom. In the AgH8(CS)10 cluster, Ag(1) is bonded in a 3-coordinate geometry to one S(8) and two equivalent S(3) atoms. The Ag(1)-S(8) bond length is 2.53 Å. There is one shorter (2.65 Å) and one longer (2.73 Å) Ag(1)-S(3) bond length. There are ten inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one S(1), one S(2), and one S(3) atom. The C(1)-S(1) bond length is 1.70 Å. The C(1)-S(2) bond length is 1.72 Å. The C(1)-S(3) bond length is 1.68 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(3), one S(2), and one S(4) atom. The C(2)-C(3) bond length is 1.36 Å. The C(2)-S(2) bond length is 1.74 Å. The C(2)-S(4) bond length is 1.75 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one S(1), and one S(5) atom. The C(3)-S(1) bond length is 1.74 Å. The C(3)-S(5) bond length is 1.75 Å. In the fourth C site, C(4) is bonded in a water-like geometry to one H(1), one H(2), and one S(4) atom. The C(4)-H(1) bond length is 1.00 Å. The C(4)-H(2) bond length is 0.96 Å. The C(4)-S(4) bond length is 1.81 Å. In the fifth C site, C(7) is bonded in a water-like geometry to one H(5), one H(6), and one S(5) atom. The C(7)-H(5) bond length is 0.95 Å. The C(7)-H(6) bond length is 0.91 Å. The C(7)-S(5) bond length is 1.82 Å. In the sixth C site, C(10) is bonded in a trigonal planar geometry to one S(6), one S(7), and one S(8) atom. The C(10)-S(6) bond length is 1.71 Å. The C(10)-S(7) bond length is 1.72 Å. The C(10)-S(8) bond length is 1.68 Å. In the seventh C site, C(11) is bonded in a trigonal planar geometry to one C(12), one S(7), and one S(9) atom. The C(11)-C(12) bond length is 1.35 Å. The C(11)-S(7) bond length is 1.74 Å. The C(11)-S(9) bond length is 1.76 Å. In the eighth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one S(10), and one S(6) atom. The C(12)-S(10) bond length is 1.75 Å. The C(12)-S(6) bond length is 1.75 Å. In the ninth C site, C(13) is bonded in a distorted water-like geometry to one H(10), one H(9), and one S(9) atom. The C(13)-H(10) bond length is 0.94 Å. The C(13)-H(9) bond length is 0.97 Å. The C(13)-S(9) bond length is 1.82 Å. In the tenth C site, C(16) is bonded in a distorted water-like geometry to one H(13), one H(14), and one S(10) atom. The C(16)-H(13) bond length is 1.04 Å. The C(16)-H(14) bond length is 0.91 Å. The C(16)-S(10) bond length is 1.82 Å. There are 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(4) atom. In the third H site, H(5) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(9) is bonded in a single-bond geometry to one C(13) atom. In the sixth H site, H(10) is bonded in a single-bond geometry to one C(13) atom. In the seventh H site, H(13) is bonded in a single-bond geometry to one C(16) atom. In the eighth H site, H(14) is bonded in a single-bond geometry to one C(16) atom. There are ten inequivalent S sites. In the first S site, S(1) is bonded in a water-like geometry to one C(1) and one C(3) atom. In the second S site, S(2) is bonded in a water-like geometry to one C(1) and one C(2) atom. In the third S site, S(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ag(1) and one C(1) atom. In the fourth S site, S(4) is bonded in a distorted water-like geometry to one C(2) and one C(4) atom. In the fifth S site, S(5) is bonded in a water-like geometry to one C(3) and one C(7) atom. In the sixth S site, S(6) is bonded in a water-like geometry to one C(10) and one C(12) atom. In the seventh S site, S(7) is bonded in a water-like geometry to one C(10) and one C(11) atom. In the eighth S site, S(8) is bonded in a water-like geometry to one Ag(1) and one C(10) atom. In the ninth S site, S(9) is bonded in a water-like geometry to one C(11) and one C(13) atom. In the tenth S site, S(10) is bonded in a water-like geometry to one C(12) and one C(16) atom. Linkers: 4 N#CCCSc1sc(=S)sc1SCCC#N. Metal clusters: 4 [Ag]. The MOF has largest included sphere 5.21 A, density 1.39 g/cm3, surface area 3956.43 m2/g, accessible volume 0.32 cm3/g

ZIJVOF01_clean

CuC6H6(NO)2 crystallizes in the tetragonal P4_1 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one N(1), one N(3), one O(3), and one O(4) atom. The Cu(1)-N(1) bond length is 1.94 Å. The Cu(1)-N(3) bond length is 1.94 Å. The Cu(1)-O(3) bond length is 1.98 Å. The Cu(1)-O(4) bond length is 2.02 Å. In the second Cu site, Cu(2) is bonded in a distorted square co-planar geometry to one N(2), one N(4), one O(1), and one O(2) atom. The Cu(2)-N(2) bond length is 1.96 Å. The Cu(2)-N(4) bond length is 1.96 Å. The Cu(2)-O(1) bond length is 2.02 Å. The Cu(2)-O(2) bond length is 2.00 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a trigonal non-coplanar geometry to one C(3); one H(3); and two equivalent H(1,2) atoms. The C(1)-C(3) bond length is 1.48 Å. The C(1)-H(3) bond length is 0.96 Å. Both C(1)-H(1,2) bond lengths are 0.96 Å. In the second C site, C(2) is bonded in a trigonal non-coplanar geometry to one C(4), one H(4), one H(5), and one H(6) atom. The C(2)-C(4) bond length is 1.45 Å. The C(2)-H(4) bond length is 0.96 Å. The C(2)-H(5) bond length is 0.96 Å. The C(2)-H(6) bond length is 0.96 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 1.37 Å. The C(3)-N(1) bond length is 1.32 Å. In the fourth C site, C(4) is bonded in a 3-coordinate geometry to one C(2), one C(5), and one N(2) atom. The C(4)-C(5) bond length is 1.44 Å. The C(4)-N(2) bond length is 1.37 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(3), one C(4), and one C(6) atom. The C(5)-C(6) bond length is 1.44 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(1), and one O(2) atom. The C(6)-O(1) bond length is 1.27 Å. The C(6)-O(2) bond length is 1.29 Å. In the seventh C site, C(7) is bonded in a trigonal non-coplanar geometry to one C(9); one H(8); and two equivalent H(7,9) atoms. The C(7)-C(9) bond length is 1.49 Å. The C(7)-H(8) bond length is 0.96 Å. Both C(7)-H(7,9) bond lengths are 0.96 Å. In the eighth C site, C(8) is bonded in a trigonal non-coplanar geometry to one C(10) and three equivalent H(10,11,12) atoms. The C(8)-C(10) bond length is 1.51 Å. All C(8)-H(10,11,12) bond lengths are 0.96 Å. In the ninth C site, C(9) is bonded in a 3-coordinate geometry to one C(11), one C(7), and one N(3) atom. The C(9)-C(11) bond length is 1.43 Å. The C(9)-N(3) bond length is 1.34 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(11), one C(8), and one N(4) atom. The C(10)-C(11) bond length is 1.40 Å. The C(10)-N(4) bond length is 1.31 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(9) atom. The C(11)-C(12) bond length is 1.45 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(3), and one O(4) atom. The C(12)-O(3) bond length is 1.29 Å. The C(12)-O(4) bond length is 1.24 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a 3-coordinate geometry to one Cu(1), one C(3), and one N(2) atom. The N(1)-N(2) bond length is 1.39 Å. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Cu(2), one C(4), and one N(1) atom. In the third N site, N(3) is bonded in a 3-coordinate geometry to one Cu(1), one C(9), and one N(4) atom. The N(3)-N(4) bond length is 1.41 Å. In the fourth N site, N(4) is bonded in a 3-coordinate geometry to one Cu(2), one C(10), and one N(3) atom. There are eight inequivalent H sites. In the first H site, H(1,2) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(1) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(2) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(2) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(2) atom. In the sixth H site, H(7,9) is bonded in a single-bond geometry to one C(7) 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(10,11,12) 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 an L-shaped geometry to one Cu(2) and one C(6) atom. In the second O site, O(2) is bonded in an L-shaped geometry to one Cu(2) and one C(6) atom. In the third O site, O(3) is bonded in an L-shaped geometry to one Cu(1) and one C(12) atom. In the fourth O site, O(4) is bonded in an L-shaped geometry to one Cu(1) and one C(12) atom. Linkers: 7 C[C]1N=NC(C)=C1C([O])=O ,1 CC1=NN=C(C)[C]1C([O])=O. Metal clusters: 4 [C]1O[Cu]2(N=N[Cu]3(N=N2)O[C]O3)O1. The MOF has largest included sphere 5.28 A, density 1.23 g/cm3, surface area 4013.06 m2/g, accessible volume 0.47 cm3/g

POSFOU_clean

CdH20(C3N)8CdH8(C2O)8 is Indium-like structured and crystallizes in the tetragonal P-4n2 space group. The structure is zero-dimensional and consists of two CdH20(C3N)8 clusters and two CdH8(C2O)8 clusters. In each CdH20(C3N)8 cluster, Cd(2) is bonded in a rectangular see-saw-like geometry to four equivalent N(1) atoms. All Cd(2)-N(1) bond lengths are 2.27 Å. There are six inequivalent C sites. In the first C site, C(4) is bonded in a distorted single-bond geometry to one C(1) and one H(2) atom. The C(4)-C(1) bond length is 1.37 Å. The C(4)-H(2) bond length is 0.93 Å. In the second C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(9), one N(1), and one H(4) atom. The C(5)-C(9) bond length is 1.38 Å. The C(5)-N(1) bond length is 1.37 Å. The C(5)-H(4) bond length is 0.93 Å. In the third C site, C(7) is bonded in a trigonal planar geometry to one N(1), one N(2), and one H(7) atom. The C(7)-N(1) bond length is 1.31 Å. The C(7)-N(2) bond length is 1.34 Å. The C(7)-H(7) bond length is 0.93 Å. In the fourth C site, C(9) is bonded in a distorted single-bond geometry to one C(1), one C(5), and one N(2) atom. The C(9)-C(1) bond length is 1.47 Å. The C(9)-N(2) bond length is 1.37 Å. In the fifth C site, C(10) is bonded in a distorted single-bond geometry to one C(1) and one H(1) atom. The C(10)-C(1) bond length is 1.36 Å. The C(10)-H(1) bond length is 0.93 Å. In the sixth C site, C(1) is bonded in a trigonal planar geometry to one C(10), one C(4), and one C(9) atom. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Cd(2), one C(5), and one C(7) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one C(7), one C(9), and one H(5) atom. The N(2)-H(5) bond length is 0.86 Å. There are five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(10) 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(5) 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(7) is bonded in a single-bond geometry to one C(7) atom. In each CdH8(C2O)8 cluster, Cd(1) is bonded in a distorted hexagonal bipyramidal geometry to four equivalent O(1) and four equivalent O(2) atoms. All Cd(1)-O(1) bond lengths are 2.62 Å. All Cd(1)-O(2) bond lengths are 2.29 Å. There are four inequivalent C sites. In the first C site, C(6) is bonded in a single-bond geometry to one C(2) and one H(3) atom. The C(6)-C(2) bond length is 1.38 Å. The C(6)-H(3) bond length is 0.93 Å. In the second C site, C(8) is bonded in a distorted single-bond geometry to one C(2) and one H(6) atom. The C(8)-C(2) bond length is 1.38 Å. The C(8)-H(6) bond length is 0.93 Å. In the third C site, C(2) is bonded in a trigonal planar geometry to one C(3), one C(6), and one C(8) atom. The C(2)-C(3) bond length is 1.49 Å. In the fourth C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(3)-O(1) bond length is 1.24 Å. The C(3)-O(2) bond length is 1.26 Å. There are two inequivalent H sites. In the first H site, H(3) 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(8) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Cd(1) and one C(3) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Cd(1) and one C(3) atom. Linkers: 2 [O]C(=O)c1ccc(C2=CN([Cd](N3[CH]NC(c4ccc(C([O])=O)cc4)=C3)(N3[CH]NC(c4ccc(C([O])=O)cc4)=C3)N3[CH]NC(c4ccc(C([O])=O)cc4)=C3)[CH]N2)cc1 ,4 [CH]=[C]C1=CN([Cd](N2[CH]NC(c3ccc(C([O])=O)cc3)=C2)(N2[CH]NC(c3ccc(C([O])=O)cc3)=C2)N2[CH]NC(c3ccc(C([O])=O)cc3)=C2)[CH]N1. Metal clusters: 2 O=[C]O[Cd](O[C]=O)(O[C]=O)O[C]=O. The MOF has largest included sphere 4.74 A, density 1.32 g/cm3, surface area 4434.58 m2/g, accessible volume 0.32 cm3/g

YOGKIQ_clean

Zn3C55H15(NO5)3(CH)6 crystallizes in the trigonal R-3c space group. The structure consists of seventy-two 02329_fluka molecules inside a Zn3C55H15(NO5)3 framework. In the Zn3C55H15(NO5)3 framework, Zn(1) is bonded in a trigonal bipyramidal geometry to one O(1), one O(2), one O(3), one O(4), and one O(5) atom. The Zn(1)-O(1) bond length is 2.04 Å. The Zn(1)-O(2) bond length is 2.02 Å. The Zn(1)-O(3) bond length is 2.01 Å. The Zn(1)-O(4) bond length is 2.05 Å. The Zn(1)-O(5) bond length is 1.98 Å. There are nineteen inequivalent C sites. In the first C site, C(21) is bonded in a 9-coordinate geometry to three equivalent C(19), three equivalent C(20), and three equivalent N(1) atoms. All C(21)-C(19) bond lengths are 1.23 Å. All C(21)-C(20) bond lengths are 1.48 Å. All C(21)-N(1) bond lengths are 1.52 Å. In the second 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 1.37 Å. The C(1)-C(7) bond length is 1.51 Å. In the third C site, C(2) is bonded in a distorted trigonal planar 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 fourth C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(8) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-C(8) bond length is 1.50 Å. In the fifth C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one H(2) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-H(2) bond length is 0.95 Å. In the sixth 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 1.41 Å. The C(5)-C(9) bond length is 1.48 Å. In the seventh C site, C(6) is bonded in a distorted single-bond geometry to one C(1), one C(5), and one H(3) atom. The C(6)-H(3) bond length is 0.95 Å. In the eighth 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 ninth C site, C(8) is bonded in a bent 120 degrees geometry to one C(3), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.26 Å. The C(8)-O(4) bond length is 1.25 Å. In the tenth C site, C(9) is bonded in a trigonal planar geometry to one C(10), one C(13), and one C(5) atom. The C(9)-C(10) bond length is 1.40 Å. The C(9)-C(13) bond length is 1.41 Å. In the eleventh 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 1.43 Å. The C(10)-C(13) bond length is 1.43 Å. In the twelfth C site, C(11) is bonded in a single-bond geometry to one C(10) and one H(4) atom. The C(11)-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(10), one C(14), and one C(9) atom. The C(13)-C(14) bond length is 1.43 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13) and one H(6) atom. The C(14)-H(6) bond length is 0.95 Å. In the fifteenth C site, C(16) is bonded in a distorted water-like geometry to one N(1) and one O(5) atom. The C(16)-N(1) bond length is 1.45 Å. The C(16)-O(5) bond length is 1.22 Å. In the sixteenth C site, C(17) is bonded in a 2-coordinate geometry to one C(20) and one N(1) atom. The C(17)-C(20) bond length is 1.19 Å. The C(17)-N(1) bond length is 1.52 Å. In the seventeenth C site, C(18) is bonded in a distorted water-like geometry to one N(1) and one O(5) atom. The C(18)-N(1) bond length is 1.45 Å. The C(18)-O(5) bond length is 1.22 Å. In the eighteenth C site, C(19) is bonded in a 3-coordinate geometry to one C(21) and two equivalent N(1) atoms. There is one shorter (1.43 Å) and one longer (1.52 Å) C(19)-N(1) bond length. In the nineteenth C site, C(20) is bonded in a 1-coordinate geometry to one C(17), one C(21), and one N(1) atom. The C(20)-N(1) bond length is 1.52 Å. N(1) is bonded in a 7-coordinate geometry to one C(16), one C(17), one C(18), one C(20), one C(21), and two equivalent C(19) atoms. There are five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(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(6) is bonded in a single-bond geometry to one C(14) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(7) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(7) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(8) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Zn(1) and one C(8) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Zn(1), one C(16), and one C(18) atom. Linkers: 20 [O]C(=O)c1cc(C([O])=O)cc(-c2c3ccccc3c(-c3cc(C([O])=O)cc(C([O])=O)c3)c3ccccc23)c1 ,1 [C]1[C][C@@]23[N@@]41[C]1[C@@]4(O1)[C@@]14[C@]53[C@@]36[N@@]7([C@@]82O[C]78)[C][C@@]53[C]1[C][N@@]14[C@]26[C]1O2 ,1 [C][C][N@]12[C]3[C@]45O[C]4[N@@]45[C@]56[C@@]3([C@]3([C@@]72[C]1O7)[C][C][N@@]13[C@]26[C]1O2)[C]5[C]4 ,1 O1[C]2[C@@]31[N@]12[C][C][C@@]21[C@@]14[C]3[N@]3([C][C]1)[C]1[C@@]3([C@@]34[N@]4([C@]52O[C]45)[C][C]3)O1 ,1 [C]1[C][N@]23[C]4[C@@]3([C]3[C@@]56[C@]71[C][N@@]13[C]3[C@@]1([C@]16[C]7[C][N@]61[C@]1([C]25)O[C]61)O3)O4 ,1 [C][C][N@@]12[C]3[C@@]2(O3)[C]2[C@@]34[C]1[C@]15O[C]1[N@@]15[C@]4([C]3[C]1)[C@@]13[N@]2([C][C])[C]1O3 ,1 [C]1[C][C@@]23[N@@]41[C]1[C@@]4(O1)[C]1[C@]43[C@@]35[N@@]6([C@@]72O[C]67)[C][C@@]43[C][C][N@@]21[C@]15[C]2O1 ,2 [C][C][N@]12[C]3[C@]45O[C]4[N@@]45[C]5[C@@]3([C@]3([C@@]62[C]1O6)[C][C][N@@]13[C@]25[C]1O2)[C][C]4 ,1 O1[C]2[C@@]31[N@]12[C][C][C@@]21[C@@]14[C]3[N@]35[C][C]1[C]1[C@@]4([C@]45[C]3O4)[N@]3([C@]42O[C]34)[C]1 ,2 [C][C][N@]12[C]3[C@]2(O3)[C]2[C@]34[C]1[C@@]15O[C]1[N@]5([C]4[C@]14[N@@]2([C][C])[C]1O4)[C][C]3 ,1 [C][C][N@]12[C]3[C@]2(O3)[C]2[C@]34[C]1[C@@]15O[C]1[N@]15[C@@]4([C]3[C]1)[C@]13[N@@]2([C][C])[C]1O3. Metal clusters: 18 [C]1O[Zn]23O[C]O[Zn](O1)(O[C]O2)O[C]O3. RCSR code: nbo. The MOF has largest included sphere 6.92 A, density 1.05 g/cm3, surface area 3777.12 m2/g, accessible volume 0.53 cm3/g

OHIHUJ_clean

LaH6(C7O4)2(CH)2 crystallizes in the orthorhombic Pna2_1 space group. The structure consists of eight 02329_fluka molecules inside a LaH6(C7O4)2 framework. In the LaH6(C7O4)2 framework, 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 2.87 Å. The La(1)-O(2) bond length is 2.57 Å. The La(1)-O(3) bond length is 2.41 Å. The La(1)-O(4) bond length is 2.47 Å. The La(1)-O(5) bond length is 2.44 Å. The La(1)-O(6) bond length is 2.44 Å. The La(1)-O(7) bond length is 2.62 Å. The La(1)-O(8) bond length is 2.67 Å. There are fourteen inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(6), and one C(7) atom. The C(1)-C(2) bond length is 1.39 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 single-bond geometry to one C(1), one C(3), and one H(1) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(8) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-C(8) bond length is 1.52 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3) and one H(2) atom. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(6) is bonded in a distorted single-bond geometry to one C(1) and one H(4) atom. The C(6)-H(4) bond length is 0.93 Å. In the sixth C site, C(7) is bonded in a 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 1.29 Å. The C(7)-O(2) bond length is 1.25 Å. In the seventh 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 1.24 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(15) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-C(14) bond length is 1.40 Å. The C(9)-C(15) bond length is 1.49 Å. In the ninth C site, C(10) is bonded in a single-bond geometry to one C(11), one C(9), and one H(5) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-H(5) bond length is 0.93 Å. In the tenth 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 1.39 Å. The C(11)-C(16) bond length is 1.51 Å. In the eleventh C site, C(12) is bonded in a distorted single-bond geometry to one C(11) and one H(6) atom. The C(12)-H(6) bond length is 0.93 Å. In the twelfth C site, C(14) is bonded in a distorted single-bond geometry to one C(9) and one H(8) atom. The C(14)-H(8) bond length is 0.93 Å. In the thirteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(5), and one O(6) atom. The C(15)-O(5) bond length is 1.27 Å. The C(15)-O(6) bond length is 1.24 Å. In the fourteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(11), one O(7), and one O(8) atom. The C(16)-O(7) bond length is 1.27 Å. The C(16)-O(8) bond length is 1.25 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(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(10) atom. In the fifth H site, H(6) is bonded in a single-bond geometry to one C(12) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(14) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one La(1) and one C(7) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one La(1) and one C(7) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one La(1) and one C(8) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one La(1) and one C(8) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one La(1) and one C(15) atom. In the sixth O site, O(6) is bonded in a distorted linear geometry to one La(1) and one C(15) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one La(1) and one C(16) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one La(1) and one C(16) atom. Linkers: 8 [O]C(=O)c1cccc(C([O])=O)c1. Metal clusters: 4 [La]. The MOF has largest included sphere 4.46 A, density 1.59 g/cm3, surface area 3713.00 m2/g, accessible volume 0.26 cm3/g

QULMOA_clean

In2C16H8(SO7)3 crystallizes in the trigonal R-3m space group. There are two inequivalent In sites. In the first In site, In(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedral tilt angles are 60°. Both In(1)-O(1) bond lengths are 2.14 Å. Both In(1)-O(3) bond lengths are 2.09 Å. Both In(1)-O(4) bond lengths are 2.22 Å. In the second In site, In(2) is bonded to two equivalent O(10), two equivalent O(2), and two equivalent O(3) atoms to form distorted corner-sharing InO6 octahedra. The corner-sharing octahedral tilt angles are 60°. Both In(2)-O(10) bond lengths are 2.22 Å. Both In(2)-O(2) bond lengths are 2.14 Å. Both In(2)-O(3) bond lengths are 2.09 Å. There are ten inequivalent C sites. In the first C site, C(9) is bonded in a distorted single-bond geometry to two equivalent C(4) and one H(5) atom. Both C(9)-C(4) bond lengths are 1.38 Å. The C(9)-H(5) bond length is 0.93 Å. In the second C site, C(10) is bonded in a distorted trigonal planar geometry to two equivalent C(2) and one S(3) atom. Both C(10)-C(2) bond lengths are 1.39 Å. The C(10)-S(3) bond length is 1.76 Å. In the third C site, C(1) is bonded in a distorted single-bond geometry to one C(5), one C(7), and one H(1) atom. The C(1)-C(5) bond length is 1.38 Å. The C(1)-C(7) bond length is 1.36 Å. The C(1)-H(1) bond length is 0.93 Å. In the fourth C site, C(2) is bonded in a distorted single-bond geometry to one C(10), one C(4), and one H(2) atom. The C(2)-C(4) bond length is 1.39 Å. The C(2)-H(2) bond length is 0.93 Å. In the fifth C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(2), and one O(4) atom. The C(3)-C(4) bond length is 1.50 Å. The C(3)-O(2) bond length is 1.26 Å. The C(3)-O(4) bond length is 1.26 Å. In the sixth C site, C(4) is bonded in a trigonal planar geometry to one C(2), one C(3), and one C(9) atom. In the seventh C site, C(5) is bonded to one C(1), one C(6), one C(8), and one O(5) atom to form distorted corner-sharing CC3O tetrahedra. The C(5)-C(6) bond length is 1.57 Å. The C(5)-C(8) bond length is 1.37 Å. The C(5)-O(5) bond length is 1.89 Å. In the eighth C site, C(6) is bonded in a 3-coordinate geometry to one C(5), one O(1), one O(10), and one O(5) atom. The C(6)-O(1) bond length is 1.34 Å. The C(6)-O(10) bond length is 1.31 Å. The C(6)-O(5) bond length is 1.40 Å. In the ninth C site, C(7) is bonded in a trigonal planar geometry to two equivalent C(1) and one S(1) atom. The C(7)-S(1) bond length is 1.80 Å. In the tenth C site, C(8) is bonded in a distorted single-bond geometry to two equivalent C(5) and one H(4) atom. The C(8)-H(4) bond length is 0.93 Å. There are five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(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 O(3) atom. The H(3)-O(3) bond length is 0.82 Å. 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. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted tetrahedral geometry to one C(7), one O(11), and two equivalent O(9) atoms. The S(1)-O(11) bond length is 1.52 Å. Both S(1)-O(9) bond lengths are 1.37 Å. In the second S site, S(2) is bonded in a distorted T-shaped geometry to one S(3) and two equivalent O(7) atoms. The S(2)-S(3) bond length is 1.11 Å. Both S(2)-O(7) bond lengths are 1.07 Å. In the third S site, S(3) is bonded in a 8-coordinate geometry to one C(10), one S(2), two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms. Both S(3)-O(6) bond lengths are 1.43 Å. Both S(3)-O(7) bond lengths are 1.47 Å. Both S(3)-O(8) bond lengths are 1.41 Å. There are eleven inequivalent O sites. In the first O site, O(11) is bonded in a single-bond geometry to one S(1) atom. In the second O site, O(1) is bonded in a distorted bent 120 degrees geometry to one In(1) and one C(6) atom. In the third O site, O(2) is bonded in a bent 120 degrees geometry to one In(2) and one C(3) atom. In the fourth O site, O(3) is bonded in a distorted trigonal planar geometry to one In(1), one In(2), and one H(3) atom. In the fifth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one In(1) and one C(3) atom. In the sixth O site, O(5) is bonded in a single-bond geometry to one C(5) and one C(6) atom. In the seventh O site, O(6) is bonded in a 2-coordinate geometry to one S(3) and one O(7) atom. The O(6)-O(7) bond length is 0.96 Å. In the eighth O site, O(7) is bonded in a 3-coordinate geometry to one S(2), one S(3), and one O(6) atom. In the ninth O site, O(8) is bonded in a distorted single-bond geometry to one S(3) atom. In the tenth O site, O(9) is bonded in a single-bond geometry to one S(1) atom. In the eleventh O site, O(10) is bonded in a 3-coordinate geometry to one In(2), one C(6), and one O(10) atom. The O(10)-O(10) bond length is 0.82 Å. Linkers: 8 [O]S([O])([O])c1cc2cc(c1)C1(OO1)OOC1(OO1)c1cc(cc(S([O])([O])[O])c1)C1(OO1)OOC21OO1 ,11 [O]C(=O)c1c[c]cc(C([O])=O)c1.[O]OS[S](O[O])O[O] ,1 [O]OSS(O[O])(O[O])c1cc(C([O])=O)cc(C([O])=O)c1 ,6 [O]C(=O)c1c[c]cc(C([O])=O)c1.[O]O[S]1OOOOS1. Metal clusters: 36 [In]. The MOF has largest included sphere 10.25 A, density 1.94 g/cm3, surface area 2527.88 m2/g, accessible volume 0.23 cm3/g

XAPCOJ04_clean

VC8H4O5 crystallizes in the tetragonal I4_122 space group. V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 50°. Both V(1)-O(1) bond lengths are 2.03 Å. Both V(1)-O(2) bond lengths are 2.04 Å. Both V(1)-O(3) bond lengths are 1.92 Å. There are five inequivalent C sites. In the first C site, C(4) is bonded in a distorted single-bond geometry to two equivalent C(2) and one H(3) atom. Both C(4)-C(2) bond lengths are 1.38 Å. The C(4)-H(3) bond length is 0.93 Å. In the second C site, C(5) is bonded in a trigonal planar geometry to one C(5) and two equivalent C(3) atoms. The C(5)-C(5) bond length is 1.53 Å. Both C(5)-C(3) bond lengths are 1.41 Å. In the third C site, C(1) is bonded in a 2-coordinate 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 1.20 Å. In the fourth C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. The C(2)-C(3) bond length is 1.44 Å. In the fifth C site, C(3) is bonded in a single-bond geometry to one C(2), one C(5), and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(3) atom. The H(2)-O(3) bond length is 0.91 Å. In the third H site, H(3) is bonded in a single-bond geometry to one C(4) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one V(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one V(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent V(1) and one H(2) atom. Linkers: 4 [O]C(=O)c1cc(C([O])=O)cc(-c2cc(C([O])=O)cc(C([O])=O)c2)c1. Metal clusters: 8 [V]. The MOF has largest included sphere 7.32 A, density 1.12 g/cm3, surface area 3408.24 m2/g, accessible volume 0.48 cm3/g

MARPOL_clean

Fe2Ni3H48(C9N8)3(CH2)9 crystallizes in the orthorhombic Pbca space group. The structure consists of seventy-two 02329_fluka molecules inside a Fe2Ni3H48(C9N8)3 framework. In each Fe2Ni3H48(C9N8)3 framework, there are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in an octahedral geometry to one C(10), one C(11), one C(12), one C(13), one C(14), and one C(9) atom. The Fe(1)-C(10) bond length is 1.94 Å. The Fe(1)-C(11) bond length is 1.93 Å. The Fe(1)-C(12) bond length is 1.95 Å. The Fe(1)-C(13) bond length is 1.94 Å. The Fe(1)-C(14) bond length is 1.95 Å. The Fe(1)-C(9) bond length is 1.93 Å. In the second Fe site, Fe(2) is bonded in an octahedral geometry to one C(23), one C(24), one C(25), one C(26), one C(27), and one C(28) atom. The Fe(2)-C(23) bond length is 1.96 Å. The Fe(2)-C(24) bond length is 1.94 Å. The Fe(2)-C(25) bond length is 1.95 Å. The Fe(2)-C(26) bond length is 1.94 Å. The Fe(2)-C(27) bond length is 1.95 Å. The Fe(2)-C(28) bond length is 1.96 Å. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in an octahedral geometry to one N(1), one N(2), one N(3), one N(4), one N(5), and one N(9) atom. The Ni(1)-N(1) bond length is 2.10 Å. The Ni(1)-N(2) bond length is 2.11 Å. The Ni(1)-N(3) bond length is 2.14 Å. The Ni(1)-N(4) bond length is 2.10 Å. The Ni(1)-N(5) bond length is 2.09 Å. The Ni(1)-N(9) bond length is 2.07 Å. In the second Ni site, Ni(2) is bonded in an octahedral geometry to one N(11), one N(12), one N(13), one N(14), one N(15), and one N(7) atom. The Ni(2)-N(11) bond length is 2.11 Å. The Ni(2)-N(12) bond length is 2.11 Å. The Ni(2)-N(13) bond length is 2.12 Å. The Ni(2)-N(14) bond length is 2.09 Å. The Ni(2)-N(15) bond length is 2.16 Å. The Ni(2)-N(7) bond length is 2.08 Å. In the third Ni site, Ni(3) is bonded in an octahedral geometry to one N(18), one N(20), one N(21), one N(22), one N(23), and one N(24) atom. The Ni(3)-N(18) bond length is 2.12 Å. The Ni(3)-N(20) bond length is 2.12 Å. The Ni(3)-N(21) bond length is 2.08 Å. The Ni(3)-N(22) bond length is 2.12 Å. The Ni(3)-N(23) bond length is 2.12 Å. The Ni(3)-N(24) bond length is 2.10 Å. There are twenty-seven inequivalent C sites. In the first C site, C(4) is bonded in a 3-coordinate geometry to one N(2), one H(11), and one H(12) atom. The C(4)-N(2) bond length is 1.49 Å. The C(4)-H(11) bond length is 1.04 Å. The C(4)-H(12) bond length is 1.01 Å. In the second C site, C(5) is bonded in a 3-coordinate geometry to one N(3), one H(13), and one H(14) atom. The C(5)-N(3) bond length is 1.48 Å. The C(5)-H(13) bond length is 1.04 Å. The C(5)-H(14) bond length is 0.97 Å. In the third C site, C(6) is bonded in a 3-coordinate geometry to one N(3), one H(16), and one H(17) atom. The C(6)-N(3) bond length is 1.48 Å. The C(6)-H(16) bond length is 1.04 Å. The C(6)-H(17) bond length is 0.95 Å. In the fourth C site, C(8) is bonded in a 3-coordinate geometry to one N(4), one H(20), and one H(21) atom. The C(8)-N(4) bond length is 1.48 Å. The C(8)-H(20) bond length is 1.09 Å. The C(8)-H(21) bond length is 0.99 Å. In the fifth C site, C(19) is bonded in a 3-coordinate geometry to one N(13), one H(35), and one H(36) atom. The C(19)-N(13) bond length is 1.47 Å. The C(19)-H(35) bond length is 0.94 Å. The C(19)-H(36) bond length is 1.04 Å. In the sixth C site, C(20) is bonded in a 3-coordinate geometry to one N(13), one H(38), and one H(39) atom. The C(20)-N(13) bond length is 1.46 Å. The C(20)-H(38) bond length is 1.04 Å. The C(20)-H(39) bond length is 1.05 Å. In the seventh C site, C(22) is bonded in a 3-coordinate geometry to one N(14), one H(42), and one H(43) atom. The C(22)-N(14) bond length is 1.48 Å. The C(22)-H(42) bond length is 1.13 Å. The C(22)-H(43) bond length is 1.06 Å. In the eighth C site, C(23) is bonded in a linear geometry to one Fe(2) and one N(15) atom. The C(23)-N(15) bond length is 1.15 Å. In the ninth C site, C(24) is bonded in a linear geometry to one Fe(2) and one N(16) atom. The C(24)-N(16) bond length is 1.15 Å. In the tenth C site, C(25) is bonded in a linear geometry to one Fe(2) and one N(17) atom. The C(25)-N(17) bond length is 1.16 Å. In the eleventh C site, C(26) is bonded in a linear geometry to one Fe(2) and one N(18) atom. The C(26)-N(18) bond length is 1.15 Å. In the twelfth C site, C(27) is bonded in a linear geometry to one Fe(2) and one N(19) atom. The C(27)-N(19) bond length is 1.16 Å. In the thirteenth C site, C(28) is bonded in a linear geometry to one Fe(2) and one N(20) atom. The C(28)-N(20) bond length is 1.15 Å. In the fourteenth C site, C(29) is bonded in a 3-coordinate geometry to one N(21), one H(48), and one H(49) atom. The C(29)-N(21) bond length is 1.48 Å. The C(29)-H(48) bond length is 1.10 Å. The C(29)-H(49) bond length is 1.01 Å. In the fifteenth C site, C(31) is bonded in a 3-coordinate geometry to one N(22), one H(52), and one H(53) atom. The C(31)-N(22) bond length is 1.49 Å. The C(31)-H(52) bond length is 1.06 Å. The C(31)-H(53) bond length is 1.01 Å. In the sixteenth C site, C(32) is bonded in a 3-coordinate geometry to one N(22), one H(55), and one H(56) atom. The C(32)-N(22) bond length is 1.47 Å. The C(32)-H(55) bond length is 1.01 Å. The C(32)-H(56) bond length is 1.05 Å. In the seventeenth C site, C(9) is bonded in a linear geometry to one Fe(1) and one N(5) atom. The C(9)-N(5) bond length is 1.14 Å. In the eighteenth C site, C(10) is bonded in a linear geometry to one Fe(1) and one N(6) atom. The C(10)-N(6) bond length is 1.17 Å. In the nineteenth C site, C(11) is bonded in a linear geometry to one Fe(1) and one N(7) atom. The C(11)-N(7) bond length is 1.15 Å. In the twentieth C site, C(12) is bonded in a linear geometry to one Fe(1) and one N(8) atom. The C(12)-N(8) bond length is 1.14 Å. In the twenty-first C site, C(13) is bonded in a linear geometry to one Fe(1) and one N(9) atom. The C(13)-N(9) bond length is 1.15 Å. In the twenty-second C site, C(14) is bonded in a linear geometry to one Fe(1) and one N(10) atom. The C(14)-N(10) bond length is 1.15 Å. In the twenty-third C site, C(15) is bonded in a 3-coordinate geometry to one N(11), one H(26), and one H(27) atom. The C(15)-N(11) bond length is 1.48 Å. The C(15)-H(26) bond length is 1.09 Å. The C(15)-H(27) bond length is 0.96 Å. In the twenty-fourth C site, C(18) is bonded in a 3-coordinate geometry to one N(12), one H(33), and one H(34) atom. The C(18)-N(12) bond length is 1.48 Å. The C(18)-H(33) bond length is 1.00 Å. The C(18)-H(34) bond length is 1.06 Å. In the twenty-fifth C site, C(33) is bonded in a 3-coordinate geometry to one N(23), one H(57), and one H(58) atom. The C(33)-N(23) bond length is 1.48 Å. The C(33)-H(57) bond length is 0.92 Å. The C(33)-H(58) bond length is 1.02 Å. In the twenty-sixth C site, C(34) is bonded in a 3-coordinate geometry to one N(23), one H(59), and one H(60) atom. The C(34)-N(23) bond length is 1.46 Å. The C(34)-H(59) bond length is 1.09 Å. The C(34)-H(60) bond length is 1.17 Å. In the twenty-seventh C site, C(36) is bonded in a distorted trigonal non-coplanar geometry to one N(24), one H(63), and one H(64) atom. The C(36)-N(24) bond length is 1.49 Å. The C(36)-H(63) bond length is 1.16 Å. The C(36)-H(64) bond length is 1.20 Å. There are twenty-four inequivalent N sites. In the first N site, N(1) is bonded in a distorted bent 120 degrees geometry to one Ni(1), one H(2), and one H(3) atom. The N(1)-H(2) bond length is 0.81 Å. The N(1)-H(3) bond length is 0.92 Å. In the second N site, N(2) is bonded in a distorted single-bond geometry to one Ni(1), one C(4), and one H(10) atom. The N(2)-H(10) bond length is 0.75 Å. In the third N site, N(3) is bonded in a distorted single-bond geometry to one Ni(1), one C(5), one C(6), and one H(15) atom. The N(3)-H(15) bond length is 0.83 Å. In the fourth N site, N(4) is bonded in a 2-coordinate geometry to one Ni(1), one C(8), one H(22), and one H(23) atom. The N(4)-H(22) bond length is 0.91 Å. The N(4)-H(23) bond length is 0.93 Å. In the fifth N site, N(5) is bonded in a bent 150 degrees geometry to one Ni(1) and one C(9) atom. In the sixth N site, N(6) is bonded in a single-bond geometry to one C(10) atom. In the seventh N site, N(7) is bonded in a linear geometry to one Ni(2) and one C(11) atom. In the eighth N site, N(8) is bonded in a single-bond geometry to one C(12) atom. In the ninth N site, N(9) is bonded in a linear geometry to one Ni(1) and one C(13) atom. In the tenth N site, N(10) is bonded in a single-bond geometry to one C(14) atom. In the eleventh N site, N(11) is bonded in a distorted water-like geometry to one Ni(2), one C(15), one H(24), and one H(25) atom. The N(11)-H(24) bond length is 0.82 Å. The N(11)-H(25) bond length is 0.93 Å. In the twelfth N site, N(12) is bonded in a distorted single-bond geometry to one Ni(2), one C(18), and one H(32) atom. The N(12)-H(32) bond length is 0.85 Å. In the thirteenth N site, N(13) is bonded in a distorted single-bond geometry to one Ni(2), one C(19), one C(20), and one H(37) atom. The N(13)-H(37) bond length is 0.89 Å. In the fourteenth N site, N(14) is bonded in a distorted water-like geometry to one Ni(2), one C(22), one H(44), and one H(45) atom. The N(14)-H(44) bond length is 0.88 Å. The N(14)-H(45) bond length is 0.90 Å. In the fifteenth N site, N(15) is bonded in a bent 150 degrees geometry to one Ni(2) and one C(23) atom. In the sixteenth N site, N(16) is bonded in a single-bond geometry to one C(24) atom. In the seventeenth N site, N(17) is bonded in a single-bond geometry to one C(25) atom. In the eighteenth N site, N(18) is bonded in a bent 150 degrees geometry to one Ni(3) and one C(26) atom. In the nineteenth N site, N(19) is bonded in a single-bond geometry to one C(27) atom. In the twentieth N site, N(20) is bonded in a linear geometry to one Ni(3) and one C(28) atom. In the twenty-first N site, N(21) is bonded in a distorted water-like geometry to one Ni(3), one C(29), one H(46), and one H(47) atom. The N(21)-H(46) bond length is 0.87 Å. The N(21)-H(47) bond length is 0.86 Å. In the twenty-second N site, N(22) is bonded in a distorted single-bond geometry to one Ni(3), one C(31), one C(32), and one H(54) atom. The N(22)-H(54) bond length is 0.80 Å. In the twenty-third N site, N(23) is bonded in a distorted single-bond geometry to one Ni(3), one C(33), one C(34), and one H(1) atom. The N(23)-H(1) bond length is 0.93 Å. In the twenty-fourth N site, N(24) is bonded in a distorted water-like geometry to one Ni(3), one C(36), one H(65), and one H(66) atom. The N(24)-H(65) bond length is 0.98 Å. The N(24)-H(66) bond length is 0.90 Å. There are forty-eight inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(23) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(1) atom. In the third H site, H(3) is bonded in a single-bond geometry to one N(1) atom. In the fourth H site, H(10) is bonded in a single-bond geometry to one N(2) atom. In the fifth H site, H(11) is bonded in a single-bond geometry to one C(4) atom. In the sixth H site, H(12) is bonded in a single-bond geometry to one C(4) atom. In the seventh H site, H(13) is bonded in a single-bond geometry to one C(5) atom. In the eighth H site, H(14) is bonded in a single-bond geometry to one C(5) atom. In the ninth H site, H(15) is bonded in a single-bond geometry to one N(3) atom. In the tenth H site, H(16) is bonded in a single-bond geometry to one C(6) atom. In the eleventh H site, H(17) is bonded in a single-bond geometry to one C(6) atom. In the twelfth H site, H(20) is bonded in a single-bond geometry to one C(8) atom. In the thirteenth H site, H(21) is bonded in a single-bond geometry to one C(8) atom. In the fourteenth H site, H(22) is bonded in a single-bond geometry to one N(4) atom. In the fifteenth H site, H(23) is bonded in a single-bond geometry to one N(4) atom. In the sixteenth H site, H(24) is bonded in a single-bond geometry to one N(11) atom. In the seventeenth H site, H(25) is bonded in a single-bond geometry to one N(11) atom. In the eighteenth H site, H(26) is bonded in a single-bond geometry to one C(15) atom. In the nineteenth H site, H(27) is bonded in a single-bond geometry to one C(15) atom. In the twentieth H site, H(32) is bonded in a single-bond geometry to one N(12) atom. In the twenty-first H site, H(33) is bonded in a single-bond geometry to one C(18) atom. In the twenty-second H site, H(34) is bonded in a single-bond geometry to one C(18) atom. In the twenty-third H site, H(35) is bonded in a single-bond geometry to one C(19) atom. In the twenty-fourth H site, H(37) is bonded in a single-bond geometry to one N(13) atom. In the twenty-fifth H site, H(42) is bonded in a single-bond geometry to one C(22) atom. In the twenty-sixth H site, H(43) is bonded in a single-bond geometry to one C(22) atom. In the twenty-seventh H site, H(44) is bonded in a single-bond geometry to one N(14) atom. In the twenty-eighth H site, H(45) is bonded in a single-bond geometry to one N(14) atom. In the twenty-ninth H site, H(46) is bonded in a single-bond geometry to one N(21) atom. In the thirtieth H site, H(47) is bonded in a single-bond geometry to one N(21) atom. In the thirty-first H site, H(48) is bonded in a single-bond geometry to one C(29) atom. In the thirty-second H site, H(49) is bonded in a single-bond geometry to one C(29) atom. In the thirty-third H site, H(52) is bonded in a single-bond geometry to one C(31) atom. In the thirty-fourth H site, H(53) is bonded in a single-bond geometry to one C(31) atom. In the thirty-fifth H site, H(54) is bonded in a single-bond geometry to one N(22) atom. In the thirty-sixth H site, H(55) is bonded in a single-bond geometry to one C(32) atom. In the thirty-seventh H site, H(56) is bonded in a single-bond geometry to one C(32) atom. In the thirty-eighth H site, H(57) is bonded in a single-bond geometry to one C(33) atom. In the thirty-ninth H site, H(58) is bonded in a single-bond geometry to one C(33) atom. In the fortieth H site, H(59) is bonded in a single-bond geometry to one C(34) atom. In the forty-first H site, H(60) is bonded in a single-bond geometry to one C(34) atom. In the forty-second H site, H(63) is bonded in a single-bond geometry to one C(36) atom. In the forty-third H site, H(64) is bonded in a single-bond geometry to one C(36) atom. In the forty-fourth H site, H(65) is bonded in a single-bond geometry to one N(24) atom. In the forty-fifth H site, H(66) is bonded in a single-bond geometry to one N(24) atom. In the forty-sixth H site, H(36) is bonded in a single-bond geometry to one C(19) atom. In the forty-seventh H site, H(38) is bonded in a single-bond geometry to one C(20) atom. In the forty-eighth H site, H(39) is bonded in a single-bond geometry to one C(20) atom. Linkers: 10 NCCCNCCNCCCN. Metal clusters: 16 [Fe] ,24 [Ni]. The MOF has largest included sphere 5.60 A, density 1.22 g/cm3, surface area 4948.58 m2/g, accessible volume 0.37 cm3/g

DIBQUC_clean

Co3C54H30O13 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four Co3C54H30O13 clusters. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one O(4), one O(6), and one O(7) atom to form distorted corner-sharing CoO5 square pyramids. The Co(1)-O(1) bond length is 2.18 Å. The Co(1)-O(2) bond length is 2.16 Å. The Co(1)-O(4) bond length is 1.96 Å. The Co(1)-O(6) bond length is 2.03 Å. The Co(1)-O(7) bond length is 1.95 Å. In the second Co site, Co(2) is bonded to one O(7), two equivalent O(3), and two equivalent O(5) atoms to form corner-sharing CoO5 square pyramids. The Co(2)-O(7) bond length is 2.10 Å. Both Co(2)-O(3) bond lengths are 2.00 Å. Both Co(2)-O(5) bond lengths are 2.06 Å. There are twenty-seven inequivalent C sites. In the first C site, C(1) is bonded in a 2-coordinate 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 1.18 Å. The C(1)-O(2) bond length is 1.18 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 1.28 Å. The C(2)-C(7) bond length is 1.32 Å. In the third C site, C(3) is bonded in a single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(5) and one H(2) atom. The C(4)-C(5) bond length is 1.35 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(22), one C(4), and one C(6) atom. The C(5)-C(22) bond length is 1.54 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) and one H(3) atom. The C(6)-H(3) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(2) and one H(4) atom. The C(7)-H(4) bond length is 0.93 Å. In the eighth C site, C(18) is bonded in a distorted single-bond geometry to one C(19) and one H(10) atom. The C(18)-C(19) bond length is 1.44 Å. The C(18)-H(10) bond length is 0.93 Å. In the ninth C site, C(19) is bonded in a trigonal planar geometry to one C(18), one C(20), and one C(26) atom. The C(19)-C(20) bond length is 1.46 Å. The C(19)-C(26) bond length is 1.43 Å. In the tenth C site, C(20) is bonded in a single-bond geometry to one C(19) and one H(11) atom. The C(20)-H(11) bond length is 0.93 Å. In the eleventh C site, C(22) is bonded in a trigonal planar geometry to one C(23), one C(27), and one C(5) atom. The C(22)-C(23) bond length is 1.38 Å. The C(22)-C(27) bond length is 1.34 Å. In the twelfth C site, C(23) is bonded in a single-bond geometry to one C(22), one C(24), and one H(13) atom. The C(23)-C(24) bond length is 1.41 Å. The C(23)-H(13) bond length is 0.93 Å. In the thirteenth C site, C(24) is bonded in a trigonal planar geometry to one C(12), one C(23), and one C(25) atom. The C(24)-C(12) bond length is 1.48 Å. The C(24)-C(25) bond length is 1.34 Å. In the fourteenth C site, C(25) is bonded in a single-bond geometry to one C(24), one C(26), and one H(14) atom. The C(25)-C(26) bond length is 1.45 Å. The C(25)-H(14) bond length is 0.93 Å. In the fifteenth C site, C(26) is bonded in a trigonal planar geometry to one C(19), one C(25), and one C(27) atom. The C(26)-C(27) bond length is 1.40 Å. In the sixteenth C site, C(27) is bonded in a single-bond geometry to one C(22), one C(26), and one H(15) atom. The C(27)-H(15) bond length is 0.93 Å. In the seventeenth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(9), one O(3), and one O(4) atom. The C(8)-C(9) bond length is 1.60 Å. The C(8)-O(3) bond length is 1.11 Å. The C(8)-O(4) bond length is 1.38 Å. In the eighteenth 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 1.30 Å. The C(9)-C(14) bond length is 1.40 Å. In the nineteenth C site, C(10) is bonded in a distorted single-bond geometry to one C(11), one C(9), and one H(5) atom. The C(10)-C(11) bond length is 1.42 Å. The C(10)-H(5) bond length is 0.93 Å. In the twentieth C site, C(11) is bonded in a distorted trigonal planar geometry to one C(10), one C(12), and one H(6) atom. The C(11)-C(12) bond length is 1.40 Å. The C(11)-H(6) bond length is 0.93 Å. In the twenty-first C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(24) atom. The C(12)-C(13) bond length is 1.37 Å. In the twenty-second C site, C(13) is bonded in a distorted single-bond geometry to one C(12) and one H(7) atom. The C(13)-H(7) bond length is 0.93 Å. In the twenty-third C site, C(14) is bonded in a distorted single-bond geometry to one C(9) and one H(8) atom. The C(14)-H(8) bond length is 0.93 Å. In the twenty-fourth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one C(16), one O(5), and one O(6) atom. The C(15)-C(16) bond length is 1.46 Å. The C(15)-O(5) bond length is 1.25 Å. The C(15)-O(6) bond length is 1.29 Å. In the twenty-fifth 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 1.43 Å. The C(16)-C(21) bond length is 1.35 Å. In the twenty-sixth C site, C(17) is bonded in a distorted single-bond geometry to one C(16) and one H(9) atom. The C(17)-H(9) bond length is 0.93 Å. In the twenty-seventh C site, C(21) is bonded in a distorted single-bond geometry to one C(16) and one H(12) atom. The C(21)-H(12) bond length is 0.93 Å. There are fifteen 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(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(13) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(14) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(17) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(18) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(20) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(21) atom. In the thirteenth H site, H(13) is bonded in a single-bond geometry to one C(23) atom. In the fourteenth H site, H(14) is bonded in a single-bond geometry to one C(25) atom. In the fifteenth H site, H(15) is bonded in a single-bond geometry to one C(27) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in an L-shaped geometry to one Co(1) and one C(1) atom. In the second O site, O(2) is bonded in an L-shaped geometry to one Co(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Co(2) and one C(8) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Co(1) and one C(8) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Co(2) and one C(15) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Co(1) and one C(15) atom. In the seventh O site, O(7) is bonded in a trigonal non-coplanar geometry to one Co(2) and two equivalent Co(1) atoms. Linkers: 8 [O]C(=O)c1ccc(-c2cc(-c3ccc(C([O])=O)cc3)cc(-c3ccc(C([O])=O)cc3)c2)cc1. Metal clusters: 4 [C]1O[Co]23O[C]O[Co]4(O1)(O[C]O4)O[Co]1(O[C]O2)(O[C]O3)O[C]O1. RCSR code: sit. The MOF has largest included sphere 9.45 A, density 0.75 g/cm3, surface area 4475.27 m2/g, accessible volume 0.90 cm3/g

UMODEH23_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 1.96 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 1.50 Å. Both C(10)-C(9) bond lengths are 1.39 Å. In the second C site, C(11) is bonded in a single-bond geometry to two equivalent C(8) and one O(3) atom. Both C(11)-C(8) bond lengths are 1.40 Å. The C(11)-O(3) bond length is 1.40 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 1.42 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 1.27 Å. The C(1)-O(2) bond length is 1.24 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 1.38 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 1.39 Å. The C(5)-C(8) bond length is 1.49 Å. In the ninth C site, C(6) is bonded in a distorted single-bond geometry to one C(5), one C(7), and one H(3) atom. The C(6)-C(7) bond length is 1.39 Å. The C(6)-H(3) bond length is 0.95 Å. In the tenth C site, C(7) is bonded in a distorted trigonal planar geometry to one C(2), one C(6), and one H(4) atom. The C(7)-H(4) bond length is 0.95 Å. In the eleventh C site, C(8) is bonded in a trigonal planar geometry to one C(11), one C(5), and one C(9) atom. The C(8)-C(9) bond length is 1.38 Å. In the twelfth C site, C(9) is bonded in a distorted single-bond geometry to one C(10), one C(8), and one H(5) atom. The C(9)-H(5) bond length is 0.95 Å. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(12) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 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 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 11.16 A, density 0.54 g/cm3, surface area 4646.34 m2/g, accessible volume 1.42 cm3/g

NAHNES_clean

CuH14(C13O2)2(CuC10NH6O4)2 is Indium-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of eight CuC10NH6O4 clusters and four CuH14(C13O2)2 clusters. In each CuC10NH6O4 cluster, Cu(1) is bonded in a square pyramidal geometry to one N(1), two equivalent O(1), and two equivalent O(2) atoms. The Cu(1)-N(1) bond length is 2.15 Å. Both Cu(1)-O(1) bond lengths are 1.95 Å. Both Cu(1)-O(2) bond lengths are 1.96 Å. There are five inequivalent C sites. In the first C site, C(2) is bonded in a trigonal planar geometry to one C(4), one C(7), and one C(8) atom. The C(2)-C(4) bond length is 1.49 Å. The C(2)-C(7) bond length is 1.39 Å. The C(2)-C(8) bond length is 1.38 Å. In the second C site, C(4) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(4)-O(1) bond length is 1.25 Å. The C(4)-O(2) bond length is 1.26 Å. In the third C site, C(7) is bonded in a distorted single-bond geometry to one C(2) and one H(3) atom. The C(7)-H(3) bond length is 0.95 Å. In the fourth C site, C(8) is bonded in a distorted single-bond geometry to one C(2) and one H(4) atom. The C(8)-H(4) bond length is 0.95 Å. In the fifth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(6) atom. The C(10)-N(1) bond length is 1.31 Å. The C(10)-H(6) bond length is 0.95 Å. N(1) is bonded in a trigonal planar geometry to one Cu(1) and two equivalent C(10) atoms. There are three inequivalent H sites. In the first H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the third H site, H(6) is bonded in a single-bond geometry to one C(10) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 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(4) atom. In each CuH14(C13O2)2 cluster, Cu(2) is bonded in a distorted square co-planar geometry to four equivalent O(3) atoms. All Cu(2)-O(3) bond lengths are 1.95 Å. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(11), one C(3), and one C(5) atom. The C(1)-C(11) bond length is 1.39 Å. The C(1)-C(3) bond length is 1.48 Å. The C(1)-C(5) bond length is 1.39 Å. In the second C site, C(3) is bonded in a trigonal planar geometry to one C(1), one C(6), and one C(9) atom. The C(3)-C(6) bond length is 1.39 Å. The C(3)-C(9) bond length is 1.39 Å. In the third C site, C(5) is bonded in a distorted single-bond geometry to one C(1), one C(12), and one H(1) atom. The C(5)-C(12) bond length is 1.39 Å. The C(5)-H(1) bond length is 0.95 Å. In the fourth C site, C(6) is bonded in a distorted single-bond geometry to one C(3) and one H(2,5) atom. The C(6)-H(2,5) bond length is 0.95 Å. In the fifth C site, C(11) is bonded in a single-bond geometry to two equivalent C(1) and one H(7) atom. The C(11)-H(7) bond length is 0.95 Å. In the sixth C site, C(12) is bonded in a trigonal planar geometry to one C(13) and two equivalent C(5) atoms. The C(12)-C(13) bond length is 1.49 Å. In the seventh C site, C(9) is bonded in a distorted single-bond geometry to one C(3) and one H(2,5) atom. The C(9)-H(2,5) bond length is 0.95 Å. In the eighth C site, C(13) is bonded in a bent 120 degrees geometry to one C(12) and two equivalent O(3) atoms. Both C(13)-O(3) bond lengths are 1.26 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(2,5) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(7) is bonded in a single-bond geometry to one C(11) atom. O(3) is bonded in a distorted single-bond geometry to one Cu(2) and one C(13) atom. Linkers: 8 c1cnccn1 ,16 [O]C(=O)c1ccc(-c2cc(C([O])=O)cc(-c3ccc(C([O])=O)cc3)c2)cc1. Metal clusters: 12 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: iab. The MOF has largest included sphere 12.53 A, density 0.58 g/cm3, surface area 4178.91 m2/g, accessible volume 1.33 cm3/g

NAYZOE_clean

Cu3C42H24(NO6)2 crystallizes in the cubic Pm-3n space group. Cu(1) is bonded in a distorted square co-planar geometry to four equivalent O(1) atoms. All Cu(1)-O(1) bond lengths are 1.95 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(4), and one H(1) atom. The C(1)-C(2) bond length is 1.40 Å. The C(1)-C(4) bond length is 1.36 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(5), and one H(2) atom. The C(2)-C(5) bond length is 1.36 Å. The C(2)-H(2) bond length is 0.93 Å. In the third C site, C(3) is bonded in a bent 120 degrees geometry to one C(4) and two equivalent O(1) atoms. The C(3)-C(4) bond length is 1.42 Å. Both C(3)-O(1) bond lengths are 1.26 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3) and two equivalent C(1) atoms. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to two equivalent C(2) and one N(1) atom. The C(5)-N(1) bond length is 1.41 Å. N(1) is bonded in a trigonal planar geometry to three equivalent C(5) 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(2) is bonded in a single-bond geometry to one C(2) atom. O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(3) atom. Linkers: 8 [O]C(=O)c1ccc(N(c2ccc(C([O])=O)cc2)c2ccc(C([O])=O)cc2)cc1. Metal clusters: 6 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: pto. The MOF has largest included sphere 15.82 A, density 0.50 g/cm3, surface area 4087.53 m2/g, accessible volume 1.66 cm3/g

XINRAP_clean

CoC4N3H5O2 crystallizes in the tetragonal I4_1/a space group. Co(1) is bonded in a 6-coordinate geometry to one N(1), one N(2), one N(3), one H(5), one O(1), and one O(2) atom. The Co(1)-N(1) bond length is 2.06 Å. The Co(1)-N(2) bond length is 2.07 Å. The Co(1)-N(3) bond length is 2.05 Å. The Co(1)-H(5) bond length is 2.17 Å. The Co(1)-O(1) bond length is 2.29 Å. The Co(1)-O(2) bond length is 2.26 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(3), one N(1), and one N(2) atom. The C(1)-C(3) bond length is 1.50 Å. The C(1)-N(1) bond length is 1.35 Å. The C(1)-N(2) bond length is 1.32 Å. In the second C site, C(2) is bonded in a distorted trigonal planar geometry to one C(4), one N(1), and one N(3) atom. The C(2)-C(4) bond length is 1.49 Å. The C(2)-N(1) bond length is 1.36 Å. The C(2)-N(3) bond length is 1.32 Å. In the third C site, C(3) is bonded in a distorted trigonal non-coplanar geometry to one C(1); two equivalent H(1,2); and one O(1) atom. Both C(3)-H(1,2) bond lengths are 0.97 Å. The C(3)-O(1) bond length is 1.41 Å. In the fourth C site, C(4) is bonded in a distorted trigonal non-coplanar geometry to one C(2), one H(3), one H(4), and one O(2) atom. The C(4)-H(3) bond length is 0.97 Å. The C(4)-H(4) bond length is 0.97 Å. The C(4)-O(2) bond length is 1.41 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Co(1), one C(1), and one C(2) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Co(1), one C(1), and one N(3) atom. The N(2)-N(3) bond length is 1.39 Å. In the third N site, N(3) is bonded in a 3-coordinate geometry to one Co(1), one C(2), and one N(2) atom. There are four inequivalent H sites. In the first H site, H(1,2) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one Co(1) and one O(1) atom. The H(5)-O(1) bond length is 0.84 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Co(1), one C(3), and one H(5) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Co(1) and one C(4) atom. Linkers: 2 [O]CC1=NC(CO)=N[N]1 ,3 [O]CC1=[N]=C(N=N1)CO ,3 [O]CC1=N[N]C(CO)=N1. Metal clusters: 8 [Co]. The MOF has largest included sphere 7.73 A, density 1.00 g/cm3, surface area 3509.51 m2/g, accessible volume 0.64 cm3/g

UMOBEF03_clean

Cu(OOCC6H4COO)C13H9O is Indium-derived structured and crystallizes in the trigonal R-3m space group. The structure is zero-dimensional and consists of nine C13H9O clusters and nine Cu(OOCC6H4COO) clusters. In each C13H9O cluster, there are eight inequivalent C sites. In the first C site, C(5) is bonded in a trigonal planar geometry to one C(4), one C(6), and one C(8) atom. The C(5)-C(4) bond length is 1.38 Å. The C(5)-C(6) bond length is 1.44 Å. The C(5)-C(8) bond length is 1.50 Å. In the second C site, C(6) is bonded in a distorted single-bond geometry to one C(5) and one H(3) atom. The C(6)-H(3) bond length is 0.93 Å. In the third C site, C(8) is bonded in a trigonal planar geometry to one C(11), one C(5), and one C(9) atom. The C(8)-C(11) bond length is 1.39 Å. The C(8)-C(9) bond length is 1.37 Å. In the fourth C site, C(9) is bonded in a distorted single-bond geometry to one C(10), one C(8), and one H(5) atom. The C(9)-C(10) bond length is 1.41 Å. The C(9)-H(5) bond length is 0.93 Å. In the fifth C site, C(10) is bonded in a trigonal planar geometry to one C(10) and two equivalent C(9) atoms. The C(10)-C(10) bond length is 1.46 Å. In the sixth C site, C(11) is bonded in a single-bond geometry to two equivalent C(8) and one O(3) atom. The C(11)-O(3) bond length is 1.45 Å. In the seventh C site, C(12) is bonded in a tetrahedral geometry to one H(7), two equivalent H(6), and one O(3) atom. The C(12)-H(7) bond length is 0.96 Å. Both C(12)-H(6) bond lengths are 0.96 Å. The C(12)-O(3) bond length is 1.43 Å. In the eighth C site, C(4) is bonded in a distorted single-bond geometry to one C(5) and one H(2) atom. The C(4)-H(2) bond length is 0.93 Å. There are five inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the fourth H site, H(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(12) atom. O(3) is bonded in a water-like geometry to one C(11) and one C(12) atom. In each Cu(OOCC6H4COO) cluster, Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Cu(1)-O(1) bond lengths are 1.95 Å. Both Cu(1)-O(2) bond lengths are 1.95 Å. There are four inequivalent C sites. In the first C site, C(7) is bonded in a distorted single-bond geometry to one C(2) and one H(4) atom. The C(7)-C(2) bond length is 1.39 Å. The C(7)-H(4) bond length is 0.93 Å. In the second C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.48 Å. The C(1)-O(1) bond length is 1.28 Å. The C(1)-O(2) bond length is 1.25 Å. In the third 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. In the fourth C site, C(3) is bonded in a distorted single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(7) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(1) atom. Linkers: 9 COc1c(-c2ccc(C([O])=O)cc2)cc(-c2cc(-c3ccc(C([O])=O)cc3)c(OC)c(-c3ccc(C([O])=O)cc3)c2)cc1-c1ccc(C([O])=O)cc1. Metal clusters: 9 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: nbo. The MOF has largest included sphere 11.19 A, density 0.54 g/cm3, surface area 4460.38 m2/g, accessible volume 1.25 cm3/g

OHUMIP_clean

Mo12Zn4H7(CO2)15 crystallizes in the monoclinic C2/c space group. There are twelve inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 4-coordinate geometry to one O(10), one O(15), one O(17), and one O(7) atom. The Mo(1)-O(10) bond length is 1.96 Å. The Mo(1)-O(15) bond length is 2.06 Å. The Mo(1)-O(17) bond length is 1.97 Å. The Mo(1)-O(7) bond length is 2.00 Å. In the second Mo site, Mo(2) is bonded in a 4-coordinate geometry to one O(10), one O(12), one O(17), and one O(19) atom. The Mo(2)-O(10) bond length is 1.96 Å. The Mo(2)-O(12) bond length is 2.07 Å. The Mo(2)-O(17) bond length is 1.95 Å. The Mo(2)-O(19) bond length is 1.99 Å. In the third Mo site, Mo(3) is bonded in a 3-coordinate geometry to one O(11), one O(12), one O(20), and one O(21) atom. The Mo(3)-O(11) bond length is 1.95 Å. The Mo(3)-O(12) bond length is 2.08 Å. The Mo(3)-O(20) bond length is 1.95 Å. The Mo(3)-O(21) bond length is 2.00 Å. In the fourth Mo site, Mo(4) is bonded in a 4-coordinate geometry to one O(11), one O(18), one O(20), and one O(9) atom. The Mo(4)-O(11) bond length is 1.95 Å. The Mo(4)-O(18) bond length is 2.05 Å. The Mo(4)-O(20) bond length is 1.95 Å. The Mo(4)-O(9) bond length is 1.99 Å. In the fifth Mo site, Mo(5) is bonded in a 4-coordinate geometry to one O(14), one O(16), one O(8), and one O(9) atom. The Mo(5)-O(14) bond length is 2.01 Å. The Mo(5)-O(16) bond length is 1.81 Å. The Mo(5)-O(8) bond length is 2.01 Å. The Mo(5)-O(9) bond length is 1.84 Å. In the sixth Mo site, Mo(6) is bonded in a 4-coordinate geometry to one O(13), one O(14), one O(7), and one O(8) atom. The Mo(6)-O(13) bond length is 1.81 Å. The Mo(6)-O(14) bond length is 2.01 Å. The Mo(6)-O(7) bond length is 1.84 Å. The Mo(6)-O(8) bond length is 2.00 Å. In the seventh Mo site, Mo(7) is bonded in a 4-coordinate geometry to one O(13), one O(15), one O(22), and one O(23) atom. The Mo(7)-O(13) bond length is 2.01 Å. The Mo(7)-O(15) bond length is 2.08 Å. The Mo(7)-O(22) bond length is 1.95 Å. The Mo(7)-O(23) bond length is 1.96 Å. In the eighth Mo site, Mo(8) is bonded in a distorted square co-planar geometry to one O(16), one O(18), one O(24), and one O(25) atom. The Mo(8)-O(16) bond length is 2.00 Å. The Mo(8)-O(18) bond length is 2.08 Å. The Mo(8)-O(24) bond length is 1.96 Å. The Mo(8)-O(25) bond length is 1.96 Å. In the ninth Mo site, Mo(9) is bonded in a distorted rectangular see-saw-like geometry to one O(19), one O(21), one O(26), and one O(27) atom. The Mo(9)-O(19) bond length is 1.82 Å. The Mo(9)-O(21) bond length is 1.83 Å. The Mo(9)-O(26) bond length is 1.99 Å. The Mo(9)-O(27) bond length is 2.00 Å. In the tenth Mo site, Mo(10) is bonded in a distorted rectangular see-saw-like geometry to one O(26), one O(27), one O(29), and one O(30) atom. The Mo(10)-O(26) bond length is 2.03 Å. The Mo(10)-O(27) bond length is 2.02 Å. The Mo(10)-O(29) bond length is 1.81 Å. The Mo(10)-O(30) bond length is 1.81 Å. In the eleventh Mo site, Mo(11) is bonded in a distorted square co-planar geometry to one O(24), one O(25), one O(28), and one O(30) atom. The Mo(11)-O(24) bond length is 1.96 Å. The Mo(11)-O(25) bond length is 1.96 Å. The Mo(11)-O(28) bond length is 2.01 Å. The Mo(11)-O(30) bond length is 2.02 Å. In the twelfth Mo site, Mo(12) is bonded in a distorted square co-planar geometry to one O(22), one O(23), one O(28), and one O(29) atom. The Mo(12)-O(22) bond length is 1.96 Å. The Mo(12)-O(23) bond length is 1.96 Å. The Mo(12)-O(28) bond length is 2.00 Å. The Mo(12)-O(29) bond length is 2.02 Å. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a tetrahedral geometry to one O(1), one O(10), one O(11), and one O(8) atom. The Zn(1)-O(1) bond length is 1.90 Å. The Zn(1)-O(10) bond length is 1.98 Å. The Zn(1)-O(11) bond length is 1.98 Å. The Zn(1)-O(8) bond length is 1.95 Å. In the second Zn site, Zn(2) is bonded in a tetrahedral geometry to one O(17), one O(23), one O(26), and one O(3) atom. The Zn(2)-O(17) bond length is 1.99 Å. The Zn(2)-O(23) bond length is 1.97 Å. The Zn(2)-O(26) bond length is 1.95 Å. The Zn(2)-O(3) bond length is 1.93 Å. In the third Zn site, Zn(3) is bonded in a tetrahedral geometry to one O(20), one O(25), one O(27), and one O(5) atom. The Zn(3)-O(20) bond length is 1.99 Å. The Zn(3)-O(25) bond length is 1.97 Å. The Zn(3)-O(27) bond length is 1.95 Å. The Zn(3)-O(5) bond length is 1.93 Å. In the fourth Zn site, Zn(4) is bonded in a tetrahedral geometry to one O(14), one O(22), one O(24), and one O(28) atom. The Zn(4)-O(14) bond length is 1.96 Å. The Zn(4)-O(22) bond length is 1.99 Å. The Zn(4)-O(24) bond length is 1.98 Å. The Zn(4)-O(28) bond length is 1.95 Å. There are fifteen inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.51 Å. The C(1)-O(1) bond length is 1.29 Å. The C(1)-O(2) bond length is 1.24 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.38 Å. The C(2)-C(7) bond length is 1.41 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(9) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-C(9) bond length is 1.49 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4), one C(6), and one H(2) atom. The C(5)-C(6) bond length is 1.37 Å. The C(5)-H(2) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(8) atom. The C(6)-C(7) bond length is 1.40 Å. The C(6)-C(8) bond length is 1.51 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(2), one C(6), and one H(3) atom. The C(7)-H(3) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.28 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(14), and one C(4) atom. The C(9)-C(10) bond length is 1.38 Å. The C(9)-C(14) bond length is 1.40 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(11), one C(9), and one H(4) atom. The C(10)-C(11) bond length is 1.37 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 1.39 Å. The C(11)-H(5) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one C(11), one C(13), and one C(15) atom. The C(12)-C(13) bond length is 1.37 Å. The C(12)-C(15) bond length is 1.49 Å. In the thirteenth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(12), one C(14), and one H(6) atom. The C(13)-C(14) bond length is 1.39 Å. The C(13)-H(6) bond length is 0.93 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13), one C(9), and one H(7) atom. The C(14)-H(7) bond length is 0.93 Å. In the fifteenth C site, C(15) is bonded in a bent 120 degrees geometry to one C(12), one O(5), and one O(6) atom. The C(15)-O(5) bond length is 1.29 Å. The C(15)-O(6) bond length is 1.24 Å. There are seven inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(1) 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(10) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(11) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(13) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(14) atom. There are thirty inequivalent O sites. In the first O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Mo(6) and one Mo(7) atom. In the second O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Mo(4) and one Mo(5) atom. In the third O site, O(10) is bonded in a 3-coordinate geometry to one Mo(1), one Mo(2), and one Zn(1) atom. In the fourth O site, O(11) is bonded in a 3-coordinate geometry to one Mo(3), one Mo(4), and one Zn(1) atom. In the fifth O site, O(14) is bonded in a single-bond geometry to one Mo(5), one Mo(6), and one Zn(4) atom. In the sixth O site, O(1) is bonded in a bent 120 degrees geometry to one Zn(1) and one C(1) atom. In the seventh O site, O(2) is bonded in a single-bond geometry to one C(1) atom. In the eighth O site, O(3) is bonded in a water-like geometry to one Zn(2) and one C(8) atom. In the ninth O site, O(4) is bonded in a single-bond geometry to one C(8) atom. In the tenth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(15) atom. In the eleventh O site, O(6) is bonded in a single-bond geometry to one C(15) atom. In the twelfth O site, O(7) is bonded in a bent 120 degrees geometry to one Mo(1) and one Mo(6) atom. In the thirteenth O site, O(8) is bonded in a distorted single-bond geometry to one Mo(5), one Mo(6), and one Zn(1) atom. In the fourteenth O site, O(15) is bonded in a bent 120 degrees geometry to one Mo(1) and one Mo(7) atom. In the fifteenth O site, O(16) is bonded in a distorted bent 120 degrees geometry to one Mo(5) and one Mo(8) atom. In the sixteenth O site, O(17) is bonded in a 3-coordinate geometry to one Mo(1), one Mo(2), and one Zn(2) atom. In the seventeenth O site, O(18) is bonded in a bent 120 degrees geometry to one Mo(4) and one Mo(8) atom. In the eighteenth O site, O(19) is bonded in a bent 120 degrees geometry to one Mo(2) and one Mo(9) atom. In the nineteenth O site, O(20) is bonded in a 3-coordinate geometry to one Mo(3), one Mo(4), and one Zn(3) atom. In the twentieth O site, O(21) is bonded in a bent 120 degrees geometry to one Mo(3) and one Mo(9) atom. In the twenty-first O site, O(22) is bonded in a 3-coordinate geometry to one Mo(12), one Mo(7), and one Zn(4) atom. In the twenty-second O site, O(23) is bonded in a 3-coordinate geometry to one Mo(12), one Mo(7), and one Zn(2) atom. In the twenty-third O site, O(24) is bonded in a 3-coordinate geometry to one Mo(11), one Mo(8), and one Zn(4) atom. In the twenty-fourth O site, O(25) is bonded in a 3-coordinate geometry to one Mo(11), one Mo(8), and one Zn(3) atom. In the twenty-fifth O site, O(26) is bonded in a single-bond geometry to one Mo(10), one Mo(9), and one Zn(2) atom. In the twenty-sixth O site, O(27) is bonded in a single-bond geometry to one Mo(10), one Mo(9), and one Zn(3) atom. In the twenty-seventh O site, O(28) is bonded in a trigonal planar geometry to one Mo(11), one Mo(12), and one Zn(4) atom. In the twenty-eighth O site, O(29) is bonded in a bent 120 degrees geometry to one Mo(10) and one Mo(12) atom. In the twenty-ninth O site, O(30) is bonded in a distorted single-bond geometry to one Mo(10) and one Mo(11) atom. In the thirtieth O site, O(12) is bonded in a bent 120 degrees geometry to one Mo(2) and one Mo(3) atom. Linkers: 8 [O]C(=O)c1ccc(-c2cc(C([O])=O)cc(C([O])=O)c2)cc1. Metal clusters: 4 O=[C]O[Zn]O[Mo]1(O[Zn]O[C]=O)O[Mo]234O[Mo]56(O1)O[Mo]51(O[Mo]O[Mo]57(O1)O[Mo@]5(O[Mo]O[Mo]158O[Zn]O[Mo@]9(O[Zn]O[C]=O)O[Mo]%10%11%12O[Mo]%10(O[Zn]O[Mo@@]%10(O[Zn]O[C]=O)O[Mo]1(O5)(O8)O[Mo]2(O%10)(O3)O4)(O[Mo]O[Mo@]12O[Mo]13(O[Mo]O[Mo]14(O[Mo]15(O[Mo](O[Zn]O[C]=O)(O[Zn]O[C]=O)O[Mo]18(O5)O[Mo]1(O9)(O8)O%11)O4)O3)O2)O%12)O7)O6. The MOF has largest included sphere 9.17 A, density 1.35 g/cm3, surface area 1993.27 m2/g, accessible volume 0.52 cm3/g

HOWQAM_clean

CdC12H7(NO2)2 crystallizes in the orthorhombic Pbca space group. Cd(1) is bonded in a distorted pentagonal pyramidal geometry to one N(1), one N(2), one O(1), one O(2), one O(3), and one O(4) atom. The Cd(1)-N(1) bond length is 2.36 Å. The Cd(1)-N(2) bond length is 2.32 Å. The Cd(1)-O(1) bond length is 2.58 Å. The Cd(1)-O(2) bond length is 2.32 Å. The Cd(1)-O(3) bond length is 2.66 Å. The Cd(1)-O(4) bond length is 2.25 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one 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 1.23 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(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 trigonal planar geometry to one C(2), one C(4), and one C(5) atom. The C(3)-C(4) bond length is 1.50 Å. The C(3)-C(5) bond length is 1.38 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(3), and one O(4) atom. The C(4)-O(3) bond length is 1.24 Å. The C(4)-O(4) bond length is 1.26 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(3), one N(1), and one H(1) atom. The C(5)-N(1) bond length is 1.35 Å. The C(5)-H(1) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(2) atom. The C(6)-N(1) 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 distorted single-bond geometry to one C(2) and one H(3) atom. The C(7)-H(3) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(9), one N(2), and one H(4) atom. The C(8)-C(9) bond length is 1.41 Å. The C(8)-N(2) bond length is 1.31 Å. The C(8)-H(4) bond length is 0.93 Å. In the ninth C site, C(9) is bonded in a distorted trigonal planar geometry to one C(10), one C(8), and one H(5) atom. The C(9)-C(10) bond length is 1.35 Å. The C(9)-H(5) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(10), one C(11), and one C(9) atom. The C(10)-C(10) bond length is 1.47 Å. The C(10)-C(11) bond length is 1.35 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(10) and one H(6) atom. The C(11)-H(6) bond length is 0.93 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(7) atom. The C(12)-N(2) bond length is 1.29 Å. The C(12)-H(7) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cd(1), one C(5), and one C(6) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cd(1), one C(12), and one C(8) atom. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(8) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(11) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(12) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Cd(1) and one C(1) atom. In the second O site, O(2) is bonded in a distorted water-like geometry to one Cd(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Cd(1) and one C(4) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one Cd(1) and one C(4) atom. Linkers: 5 c1cc(-c2ccncc2)ccn1 ,8 [O]C(=O)c1ccncc1C([O])=O. Metal clusters: 8 O=[C]O[Cd]O[C]=O. The MOF has largest included sphere 6.83 A, density 1.01 g/cm3, surface area 3727.66 m2/g, accessible volume 0.55 cm3/g

JAHXUM_clean

Gd4H21(C7O4)7(CH)7 crystallizes in the monoclinic C2/c space group. The structure consists of twenty-eight 02329_fluka molecules inside a Gd4H21(C7O4)7 framework. In the Gd4H21(C7O4)7 framework, there are two inequivalent Gd sites. In the first Gd site, Gd(1) is bonded in a distorted pentagonal bipyramidal geometry to one O(1), one O(13), one O(3), one O(5), one O(6), one O(8), and one O(9) atom. The Gd(1)-O(1) bond length is 2.33 Å. The Gd(1)-O(13) bond length is 2.50 Å. The Gd(1)-O(3) bond length is 2.35 Å. The Gd(1)-O(5) bond length is 2.67 Å. The Gd(1)-O(6) bond length is 2.44 Å. The Gd(1)-O(8) bond length is 2.30 Å. The Gd(1)-O(9) bond length is 2.33 Å. In the second Gd site, Gd(2) is bonded in a 8-coordinate geometry to one O(11), one O(12), one O(13), one O(14), one O(2), one O(4), one O(5), and one O(7) atom. The Gd(2)-O(11) bond length is 2.42 Å. The Gd(2)-O(12) bond length is 2.46 Å. The Gd(2)-O(13) bond length is 2.64 Å. The Gd(2)-O(14) bond length is 2.49 Å. The Gd(2)-O(2) bond length is 2.34 Å. The Gd(2)-O(4) bond length is 2.32 Å. The Gd(2)-O(5) bond length is 2.43 Å. The Gd(2)-O(7) bond length is 2.40 Å. There are twenty-five inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.51 Å. The C(1)-O(1) bond length is 1.25 Å. The C(1)-O(2) bond length is 1.25 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-C(7) bond length is 1.38 Å. In the third C site, C(3) is bonded in a single-bond geometry to one C(2) and one H(1) atom. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(5) is bonded in a distorted single-bond geometry to one C(6) and one H(3) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-H(3) bond length is 0.93 Å. In the fifth C site, C(6) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(8) atom. The C(6)-C(7) bond length is 1.39 Å. The C(6)-C(8) bond length is 1.51 Å. In the sixth C site, C(7) is bonded in a single-bond geometry to one C(2), one C(6), and one H(4) atom. The C(7)-H(4) bond length is 0.93 Å. In the seventh C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.25 Å. The C(8)-O(4) bond length is 1.26 Å. In the eighth 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 1.28 Å. The C(9)-O(6) bond length is 1.24 Å. In the ninth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(15), and one C(9) atom. The C(10)-C(11) bond length is 1.39 Å. The C(10)-C(15) bond length is 1.39 Å. In the tenth 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 eleventh C site, C(13) is bonded in a distorted single-bond geometry to one C(14) and one H(7) atom. The C(13)-C(14) bond length is 1.38 Å. The C(13)-H(7) bond length is 0.93 Å. In the twelfth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(16) atom. The C(14)-C(15) bond length is 1.38 Å. The C(14)-C(16) bond length is 1.50 Å. In the thirteenth C site, C(15) is bonded in a single-bond geometry to one C(10), one C(14), and one H(8) atom. The C(15)-H(8) bond length is 0.93 Å. In the fourteenth C site, C(16) is bonded in a bent 120 degrees geometry to one C(14), one O(7), and one O(8) atom. The C(16)-O(7) bond length is 1.25 Å. The C(16)-O(8) bond length is 1.25 Å. In the fifteenth C site, C(17) is bonded in a distorted bent 120 degrees geometry to one C(18), one O(10), and one O(9) atom. The C(17)-C(18) bond length is 1.51 Å. The C(17)-O(10) bond length is 1.24 Å. The C(17)-O(9) bond length is 1.26 Å. In the sixteenth C site, C(18) is bonded in a trigonal planar geometry to one C(17), one C(19), and one C(23) atom. The C(18)-C(19) bond length is 1.39 Å. The C(18)-C(23) bond length is 1.39 Å. In the seventeenth C site, C(19) is bonded in a distorted single-bond geometry to one C(18) and one H(9) atom. The C(19)-H(9) bond length is 0.93 Å. In the eighteenth C site, C(21) is bonded in a single-bond geometry to one C(22) and one H(11) atom. The C(21)-C(22) bond length is 1.38 Å. The C(21)-H(11) bond length is 0.93 Å. In the nineteenth 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 1.50 Å. In the twentieth C site, C(23) is bonded in a distorted trigonal planar geometry to one C(18), one C(22), and one H(12) atom. The C(23)-H(12) bond length is 0.93 Å. In the twenty-first C site, C(24) is bonded in a bent 120 degrees geometry to one C(22), 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 1.26 Å. In the twenty-second C site, C(25) is bonded in a distorted bent 120 degrees geometry to one C(26), one O(13), and one O(14) atom. The C(25)-C(26) bond length is 1.50 Å. The C(25)-O(13) bond length is 1.28 Å. The C(25)-O(14) bond length is 1.25 Å. In the twenty-third C site, C(26) is bonded in a trigonal planar geometry to one C(25), one C(27), and one C(29) atom. The C(26)-C(27) bond length is 1.39 Å. The C(26)-C(29) bond length is 1.40 Å. In the twenty-fourth C site, C(27) is bonded in a distorted single-bond geometry to one C(26) and one H(13) atom. The C(27)-H(13) bond length is 0.93 Å. In the twenty-fifth C site, C(29) is bonded in a single-bond geometry to two equivalent C(26) and one H(15) atom. The C(29)-H(15) bond length is 0.93 Å. There are eleven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the fourth H site, H(5) is bonded in a single-bond geometry to one C(11) atom. In the fifth H site, H(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(15) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(19) atom. In the eighth H site, H(11) is bonded in a single-bond geometry to one C(21) atom. In the ninth H site, H(12) is bonded in a single-bond geometry to one C(23) atom. In the tenth H site, H(13) is bonded in a single-bond geometry to one C(27) atom. In the eleventh H site, H(15) is bonded in a single-bond geometry to one C(29) atom. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Gd(1) and one C(1) atom. In the second O site, O(2) is bonded in a linear geometry to one 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(1) and one C(8) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Gd(2) and one C(8) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Gd(1), one Gd(2), and one C(9) atom. In the sixth O site, O(6) is bonded in a distorted water-like geometry to one Gd(1) and one C(9) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Gd(2) and one C(16) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Gd(1) and one C(16) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Gd(1) and one C(17) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to one C(17) atom. In the eleventh O site, O(11) is bonded in an L-shaped geometry to one Gd(2) and one C(24) atom. In the twelfth O site, O(12) is bonded in an L-shaped geometry to one Gd(2) and one C(24) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Gd(1), one Gd(2), and one C(25) atom. In the fourteenth O site, O(14) is bonded in a distorted single-bond geometry to one Gd(2) and one C(25) atom. Linkers: 14 [O]C(=O)c1cccc(C([O])=O)c1. Metal clusters: 8 [Gd]. The MOF has largest included sphere 7.72 A, density 1.34 g/cm3, surface area 3135.26 m2/g, accessible volume 0.34 cm3/g

GUMBIA_clean

Cu3C30H20(N3O4)2(CH)12 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of forty-eight 02329_fluka molecules and four Cu3C30H20(N3O4)2 clusters. In each Cu3C30H20(N3O4)2 cluster, there are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted rectangular see-saw-like geometry to one N(1), one N(2), one O(1), and one O(3) atom. The Cu(1)-N(1) bond length is 1.99 Å. The Cu(1)-N(2) bond length is 2.01 Å. The Cu(1)-O(1) bond length is 1.94 Å. The Cu(1)-O(3) bond length is 1.97 Å. In the second Cu site, Cu(2) is bonded in a distorted octahedral geometry to two equivalent N(3), two equivalent O(2), and two equivalent O(3) atoms. Both Cu(2)-N(3) bond lengths are 1.99 Å. Both Cu(2)-O(2) bond lengths are 1.94 Å. Both Cu(2)-O(3) bond lengths are 2.58 Å. There are fifteen 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 0.94 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1) and one H(2) atom. The C(2)-H(2) bond length is 0.94 Å. In the third C site, C(4) is bonded in a distorted single-bond geometry to one C(5) and one H(4) atom. The C(4)-C(5) bond length is 1.38 Å. The C(4)-H(4) bond length is 0.94 Å. In the fourth 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 1.47 Å. The C(5)-N(1) bond length is 1.35 Å. In the fifth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(5), one C(7), and one N(2) atom. The C(6)-C(7) bond length is 1.38 Å. The C(6)-N(2) bond length is 1.35 Å. In the sixth C site, C(9) is bonded in a single-bond geometry to one C(10) and one H(7) atom. The C(9)-C(10) bond length is 1.38 Å. The C(9)-H(7) bond length is 0.94 Å. In the seventh C site, C(10) is bonded in a distorted trigonal planar geometry to one C(9), one N(2), and one H(8) atom. The C(10)-N(2) bond length is 1.34 Å. The C(10)-H(8) bond length is 0.94 Å. In the eighth C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(12), one N(3), and one H(9) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-N(3) bond length is 1.34 Å. The C(11)-H(9) bond length is 0.94 Å. In the ninth C site, C(14) is bonded in a distorted single-bond geometry to one C(15) and one H(12) atom. The C(14)-C(15) bond length is 1.39 Å. The C(14)-H(12) bond length is 0.94 Å. In the tenth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(11), one C(13), and one H(10) atom. The C(12)-C(13) bond length is 1.36 Å. The C(12)-H(10) bond length is 0.94 Å. In the eleventh C site, C(15) is bonded in a distorted trigonal planar geometry to one C(14), one C(15), and one N(3) atom. The C(15)-C(15) bond length is 1.46 Å. The C(15)-N(3) bond length is 1.35 Å. In the twelfth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(16)-O(1) bond length is 1.25 Å. The C(16)-O(2) bond length is 1.27 Å. In the thirteenth C site, C(19) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(19)-O(3) bond length is 1.28 Å. The C(19)-O(4) bond length is 1.24 Å. In the fourteenth C site, C(13) is bonded in a distorted single-bond geometry to one C(12) and one H(11) atom. The C(13)-H(11) bond length is 0.94 Å. In the fifteenth 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 0.94 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(10), and one C(6) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Cu(2), one C(11), and one C(15) atom. There are ten inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(8) is bonded in a single-bond geometry to one C(10) atom. In the fourth H site, H(7) is bonded in a single-bond geometry to one C(9) atom. In the fifth H site, H(9) is bonded in a single-bond geometry to one C(11) atom. In the sixth H site, H(10) is bonded in a single-bond geometry to one C(12) atom. In the seventh H site, H(12) is bonded in a single-bond geometry to one C(14) atom. In the eighth H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the ninth H site, H(5) is bonded in a single-bond geometry to one C(7) atom. In the tenth H site, H(11) is bonded in a single-bond geometry to one C(13) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Cu(1) and one C(16) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one C(16) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Cu(1), one Cu(2), and one C(19) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(19) atom. Linkers: 6 c1ccc(-c2ccccn2)nc1 ,7 [O]C(=O)/C=C/C=C/C([O])=O ,1 [O]C(=O)/C=C/C=C/[C]=O. Metal clusters: 4 O=[C]O[Cu]O[C]O[Cu]O[C]O[Cu]O[C]=O. The MOF has largest included sphere 4.73 A, density 1.18 g/cm3, surface area 4472.42 m2/g, accessible volume 0.47 cm3/g

IQUCOO_clean

MgH8(C9O4)2 crystallizes in the monoclinic C2/c space group. Mg(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(2) and two equivalent O(4) atoms. Both Mg(1)-O(2) bond lengths are 2.07 Å. Both Mg(1)-O(4) bond lengths are 2.10 Å. There are nine inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.49 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 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 third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(4), and one H(2) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-H(2) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(7), and one C(9) atom. The C(4)-C(7) bond length is 1.40 Å. The C(4)-C(9) bond length is 1.43 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(6), one C(7), and one C(8) atom. The C(5)-C(6) bond length is 1.38 Å. The C(5)-C(7) bond length is 1.39 Å. The C(5)-C(8) bond length is 1.50 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(2), one C(5), and one H(3) atom. The C(6)-H(3) bond length is 0.93 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(4), one C(5), and one H(4) atom. The C(7)-H(4) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(3), and one O(4) atom. The C(8)-O(3) bond length is 1.28 Å. The C(8)-O(4) bond length is 1.23 Å. In the ninth C site, C(9) is bonded in a linear geometry to one C(4) and one C(9) atom. The C(9)-C(9) bond length is 1.20 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to one O(1) and one O(3) atom. The H(1)-O(1) bond length is 0.82 Å. The H(1)-O(3) bond length is 1.64 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. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(7) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one C(1) and one H(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Mg(1) and one C(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one C(8) and one H(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Mg(1) and one C(8) atom. Linkers: 4 [O]C(=O)c1cc(C#Cc2cc(C([O])=O)cc(C(=O)O)c2)cc(C(=O)O)c1. Metal clusters: 4 O[C]O[Mg]O[C]O.[O][C]=O.[O][C]=O. RCSR code: pts. The MOF has largest included sphere 6.47 A, density 1.04 g/cm3, surface area 4619.06 m2/g, accessible volume 0.49 cm3/g

KULMEK_clean

Zn4C42H12O13 crystallizes in the trigonal R-3m space group. The structure consists of a Zn4C42H12O13 framework. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(2) and three equivalent O(4) atoms to form corner-sharing ZnO4 tetrahedra. The Zn(1)-O(2) bond length is 1.94 Å. All Zn(1)-O(4) bond lengths are 1.91 Å. In the second Zn site, Zn(2) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form corner-sharing ZnO4 tetrahedra. The Zn(2)-O(2) bond length is 1.93 Å. The Zn(2)-O(3) bond length is 1.92 Å. Both Zn(2)-O(1) bond lengths are 1.95 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(10) and one C(2) atom. The C(1)-C(10) bond length is 1.40 Å. The C(1)-C(2) bond length is 1.39 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(11), and one H(1) atom. The C(2)-C(11) bond length is 1.35 Å. The C(2)-H(1) bond length is 0.93 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(3), and one O(4) atom. The C(3)-C(4) bond length is 1.42 Å. The C(3)-O(3) bond length is 1.27 Å. The C(3)-O(4) bond length is 1.21 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(3), one C(5), and one C(9) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-C(9) bond length is 1.40 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 1.40 Å. The C(5)-H(2) bond length is 0.93 Å. In the sixth C site, C(6) is bonded in a bent 120 degrees geometry to one C(5) and one C(7) atom. The C(6)-C(7) bond length is 1.43 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one C(10), one C(6), and one C(8) atom. The C(7)-C(10) bond length is 1.48 Å. The C(7)-C(8) bond length is 1.40 Å. In the eighth C site, C(8) is bonded in a bent 120 degrees geometry to one C(7) and one C(9) atom. The C(8)-C(9) bond length is 1.41 Å. In the ninth C site, C(9) is bonded in a single-bond geometry to one C(4), one C(8), and one H(3) atom. The C(9)-H(3) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(7) and two equivalent C(1) atoms. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one C(12) and two equivalent C(2) atoms. The C(11)-C(12) bond length is 1.53 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(11) and two equivalent O(1) atoms. Both C(12)-O(1) bond lengths are 1.22 Å. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(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(9) 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(12) atom. In the second O site, O(2) is bonded in a tetrahedral geometry to one Zn(1) and three equivalent Zn(2) atoms. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(3) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one C(3) atom. Linkers: 18 [O]C(=O)c1c[c]c(-c2[c]cc(C([O])=O)c[c]2)[c]c1. Metal clusters: 6 [C]1O[Zn]2O[C]O[Zn@]34O[C]O[Zn](O1)O[C]O[Zn@](O[C]O2)(O[C]O3)O4. RCSR code: pcu. The MOF has largest included sphere 13.20 A, density 0.66 g/cm3, surface area 4183.40 m2/g, accessible volume 1.08 cm3/g

DOJXIK_clean

LaH6(C7O4)2(CH)2 crystallizes in the orthorhombic Pnna space group. The structure consists of eight 02329_fluka molecules inside a LaH6(C7O4)2 framework. In the LaH6(C7O4)2 framework, La(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 La(1)-O(1) bond lengths are 2.44 Å. Both La(1)-O(2) bond lengths are 2.43 Å. Both La(1)-O(3) bond lengths are 2.70 Å. Both La(1)-O(4) bond lengths are 2.61 Å. There are seven inequivalent C sites. In the first C site, C(1) is bonded in a single-bond geometry to one C(2), one C(5), and one H(4) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-C(5) bond length is 1.39 Å. The C(1)-H(4) bond length is 0.93 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(6), and one C(8) atom. The C(2)-C(6) bond length is 1.39 Å. The C(2)-C(8) bond length is 1.50 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(5), one O(1), and one O(2) atom. The C(3)-C(5) bond length is 1.50 Å. The C(3)-O(1) bond length is 1.23 Å. The C(3)-O(2) bond length is 1.25 Å. In the fourth C site, C(5) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(7) atom. The C(5)-C(7) bond length is 1.38 Å. In the fifth C site, C(6) is bonded in a single-bond geometry to one C(2) and one H(2) atom. The C(6)-H(2) bond length is 0.88 Å. In the sixth C site, C(7) is bonded in a distorted single-bond geometry to one C(5) and one H(3) atom. The C(7)-H(3) bond length is 0.92 Å. In the seventh 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 1.28 Å. The C(8)-O(4) bond length is 1.25 Å. There are three inequivalent H sites. In the first H site, H(2) is bonded in a single-bond geometry to one C(6) atom. In the second H site, H(3) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(4) is bonded in a single-bond geometry to one C(1) atom. There are four inequivalent O sites. In the first O site, O(2) is bonded in a bent 150 degrees geometry to one La(1) and one C(3) atom. In the second O site, O(3) is bonded in a single-bond geometry to one La(1) and one C(8) atom. In the third O site, O(4) is bonded in a distorted single-bond geometry to one La(1) and one C(8) atom. In the fourth O site, O(1) is bonded in a distorted linear geometry to one La(1) and one C(3) atom. Linkers: 8 [O]C(=O)c1cccc(C([O])=O)c1. Metal clusters: 4 [La]. The MOF has largest included sphere 4.88 A, density 1.62 g/cm3, surface area 3660.78 m2/g, accessible volume 0.23 cm3/g

SIVJIS_clean

Cd6C68N11H40O23 is Indium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Cd6C68N11H40O23 cluster. There are four inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one N(5), one N(6), one O(10), one O(2), one O(3), and one O(9) atom to form distorted corner-sharing CdN2O4 octahedra. The corner-sharing octahedral tilt angles range from 73-74°. The Cd(1)-N(5) bond length is 2.38 Å. The Cd(1)-N(6) bond length is 2.30 Å. The Cd(1)-O(10) bond length is 2.22 Å. The Cd(1)-O(2) bond length is 2.33 Å. The Cd(1)-O(3) bond length is 2.40 Å. The Cd(1)-O(9) bond length is 2.26 Å. In the second Cd site, Cd(2,5) is bonded to one N(1,7); one N(4,10); one O(3); one O(5,17); one O(7,19); and one O(8,20) atom to form corner-sharing CdN2O4 octahedra. The corner-sharing octahedral tilt angles are 73°. The Cd(2,5)-N(1,7) bond length is 2.35 Å. The Cd(2,5)-N(4,10) bond length is 2.35 Å. The Cd(2,5)-O(3) bond length is 2.40 Å. The Cd(2,5)-O(5,17) bond length is 2.27 Å. The Cd(2,5)-O(7,19) bond length is 2.26 Å. The Cd(2,5)-O(8,20) bond length is 2.24 Å. In the third Cd site, Cd(3,6) is bonded to one N(2,8); one N(3,9); one O(1,13); one O(2); one O(4,16); and one O(6,18) atom to form corner-sharing CdN2O4 octahedra. The corner-sharing octahedral tilt angles are 74°. The Cd(3,6)-N(2,8) bond length is 2.36 Å. The Cd(3,6)-N(3,9) bond length is 2.34 Å. The Cd(3,6)-O(1,13) bond length is 2.27 Å. The Cd(3,6)-O(2) bond length is 2.40 Å. The Cd(3,6)-O(4,16) bond length is 2.25 Å. The Cd(3,6)-O(6,18) bond length is 2.24 Å. In the fourth Cd site, Cd(4) is bonded to one N(11), one O(12), one O(14), one O(15), one O(21), and one O(22) atom to form distorted corner-sharing CdNO5 octahedra. The corner-sharing octahedral tilt angles range from 73-74°. The Cd(4)-N(11) bond length is 2.38 Å. The Cd(4)-O(12) bond length is 2.30 Å. The Cd(4)-O(14) bond length is 2.33 Å. The Cd(4)-O(15) bond length is 2.40 Å. The Cd(4)-O(21) bond length is 2.26 Å. The Cd(4)-O(22) bond length is 2.22 Å. There are thirty-eight inequivalent C sites. In the first C site, C(1,35) is bonded in a distorted bent 120 degrees geometry to one C(2,36); one O(2); and one O(5,17) atom. The C(1,35)-C(2,36) bond length is 1.52 Å. The C(1,35)-O(2) bond length is 1.27 Å. The C(1,35)-O(5,17) bond length is 1.24 Å. In the second C site, C(2,36) is bonded in a trigonal planar geometry to one C(1,35); one C(6,40); and one C(9,43) atom. The C(2,36)-C(6,40) bond length is 1.39 Å. The C(2,36)-C(9,43) bond length is 1.38 Å. In the third C site, C(3,37) is bonded in a trigonal planar geometry to one C(11,45); one C(14,48); and one C(4,38) atom. The C(3,37)-C(11,45) bond length is 1.38 Å. The C(3,37)-C(14,48) bond length is 1.38 Å. The C(3,37)-C(4,38) bond length is 1.50 Å. In the fourth C site, C(4,38) is bonded in a distorted bent 120 degrees geometry to one C(3,37); one O(1,13); and one O(3) atom. The C(4,38)-O(1,13) bond length is 1.24 Å. The C(4,38)-O(3) bond length is 1.28 Å. In the fifth C site, C(5,39) is bonded in a distorted bent 120 degrees geometry to one C(7,41); one O(6,18); and one O(7,19) atom. The C(5,39)-C(7,41) bond length is 1.49 Å. The C(5,39)-O(6,18) bond length is 1.25 Å. The C(5,39)-O(7,19) bond length is 1.26 Å. In the sixth C site, C(6,40) is bonded in a distorted single-bond geometry to one C(2,36) and one H(1,21) atom. The C(6,40)-H(1,21) bond length is 0.93 Å. In the seventh C site, C(7,41) is bonded in a trigonal planar geometry to one C(27,61); one C(29,63); and one C(5,39) atom. The C(7,41)-C(27,61) bond length is 1.38 Å. The C(7,41)-C(29,63) bond length is 1.40 Å. In the eighth C site, C(8,42) is bonded in a distorted bent 120 degrees geometry to one N(3,9) and one H(2,22) atom. The C(8,42)-N(3,9) bond length is 1.34 Å. The C(8,42)-H(2,22) bond length is 0.93 Å. In the ninth C site, C(9,43) is bonded in a distorted single-bond geometry to one C(2,36) and one H(3,23) atom. The C(9,43)-H(3,23) bond length is 0.93 Å. In the tenth C site, C(10,44) is bonded in a distorted bent 120 degrees geometry to one C(19,53); one O(4,16); and one O(9) atom. The C(10,44)-C(19,53) bond length is 1.52 Å. The C(10,44)-O(4,16) bond length is 1.24 Å. The C(10,44)-O(9) bond length is 1.25 Å. In the eleventh C site, C(11,45) is bonded in a distorted single-bond geometry to one C(3,37) and one H(4,24) atom. The C(11,45)-H(4,24) bond length is 0.93 Å. In the twelfth C site, C(12,46) is bonded in a distorted bent 120 degrees geometry to one N(1,7) and one H(5,25) atom. The C(12,46)-N(1,7) bond length is 1.34 Å. The C(12,46)-H(5,25) bond length is 0.93 Å. In the thirteenth C site, C(13,47) is bonded in a distorted bent 120 degrees geometry to one C(15,49); one O(10); and one O(8,20) atom. The C(13,47)-C(15,49) bond length is 1.51 Å. The C(13,47)-O(10) bond length is 1.26 Å. The C(13,47)-O(8,20) bond length is 1.24 Å. In the fourteenth C site, C(14,48) is bonded in a distorted single-bond geometry to one C(3,37) and one H(6,26) atom. The C(14,48)-H(6,26) bond length is 0.93 Å. In the fifteenth C site, C(15,49) is bonded in a trigonal planar geometry to one C(13,47); one C(17,51); and one C(25,59) atom. The C(15,49)-C(17,51) bond length is 1.38 Å. The C(15,49)-C(25,59) bond length is 1.38 Å. In the sixteenth C site, C(16,50) is bonded in a distorted bent 120 degrees geometry to one N(3,9) and one H(7,27) atom. The C(16,50)-N(3,9) bond length is 1.34 Å. The C(16,50)-H(7,27) bond length is 0.93 Å. In the seventeenth C site, C(17,51) is bonded in a distorted single-bond geometry to one C(15,49) and one H(8,15,28,35) atom. The C(17,51)-H(8,15,28,35) bond length is 0.93 Å. In the eighteenth C site, C(18,52) is bonded in a distorted bent 120 degrees geometry to one N(1,7) and one H(9,29) atom. The C(18,52)-N(1,7) bond length is 1.34 Å. The C(18,52)-H(9,29) bond length is 0.93 Å. In the nineteenth C site, C(19,53) is bonded in a trigonal planar geometry to one C(10,44); one C(22,56); and one C(23,57) atom. The C(19,53)-C(22,56) bond length is 1.38 Å. The C(19,53)-C(23,57) bond length is 1.39 Å. In the twentieth C site, C(20,54) is bonded in a distorted bent 120 degrees geometry to one N(2,8) and one H(10,30) atom. The C(20,54)-N(2,8) bond length is 1.33 Å. The C(20,54)-H(10,30) bond length is 0.93 Å. In the twenty-first C site, C(21,55) is bonded in a distorted bent 120 degrees geometry to one N(2,8) and one H(11,31) atom. The C(21,55)-N(2,8) bond length is 1.34 Å. The C(21,55)-H(11,31) bond length is 0.93 Å. In the twenty-second C site, C(22,56) is bonded in a distorted single-bond geometry to one C(19,53) and one H(12,32) atom. The C(22,56)-H(12,32) bond length is 0.93 Å. In the twenty-third C site, C(23,57) is bonded in a distorted single-bond geometry to one C(19,53) and one H(13,33) atom. The C(23,57)-H(13,33) bond length is 0.93 Å. In the twenty-fourth C site, C(24,58) is bonded in a distorted bent 120 degrees geometry to one N(4,10) and one H(14,34) atom. The C(24,58)-N(4,10) bond length is 1.35 Å. The C(24,58)-H(14,34) bond length is 0.93 Å. In the twenty-fifth C site, C(25,59) is bonded in a distorted single-bond geometry to one C(15,49) and one H(8,15,28,35) atom. The C(25,59)-H(8,15,28,35) bond length is 0.93 Å. In the twenty-sixth C site, C(26,60) is bonded in a distorted bent 120 degrees geometry to one N(4,10) and one H(16,36) atom. The C(26,60)-N(4,10) bond length is 1.34 Å. The C(26,60)-H(16,36) bond length is 0.93 Å. In the twenty-seventh C site, C(27,61) is bonded in a distorted single-bond geometry to one C(7,41) and one H(17,37) atom. The C(27,61)-H(17,37) bond length is 0.93 Å. In the twenty-eighth C site, C(28,62) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(18,38) atom. The C(28,62)-N(5) bond length is 1.32 Å. The C(28,62)-H(18,38) bond length is 0.93 Å. In the twenty-ninth C site, C(29,63) is bonded in a single-bond geometry to one C(7,41) and one H(19,39) atom. The C(29,63)-H(19,39) bond length is 0.93 Å. In the thirtieth C site, C(30,64) is bonded in a distorted bent 120 degrees geometry to one N(5) and one H(20,40) atom. The C(30,64)-N(5) bond length is 1.34 Å. The C(30,64)-H(20,40) bond length is 0.93 Å. In the thirty-first C site, C(31) is bonded in a distorted bent 120 degrees geometry to one C(32), one N(6), and one O(11) atom. The C(31)-C(32) bond length is 1.49 Å. The C(31)-N(6) bond length is 1.29 Å. The C(31)-O(11) bond length is 1.15 Å. In the thirty-second C site, C(32) is bonded in a trigonal planar geometry to one C(31), one C(66), and one C(68) atom. The C(32)-C(66) bond length is 1.35 Å. The C(32)-C(68) bond length is 1.23 Å. In the thirty-third C site, C(33) is bonded in a single-bond geometry to one C(34) and one N(6) atom. The C(33)-C(34) bond length is 1.42 Å. The C(33)-N(6) bond length is 1.24 Å. In the thirty-fourth C site, C(34) is bonded in a bent 120 degrees geometry to one C(33) and one C(66) atom. The C(34)-C(66) bond length is 1.23 Å. In the thirty-fifth C site, C(65) is bonded in a bent 120 degrees geometry to one C(66), one O(12), and one O(23) atom. The C(65)-C(66) bond length is 1.49 Å. The C(65)-O(12) bond length is 1.29 Å. The C(65)-O(23) bond length is 1.15 Å. In the thirty-sixth C site, C(66) is bonded in a trigonal planar geometry to one C(32), one C(34), and one C(65) atom. In the thirty-seventh C site, C(67) is bonded in a single-bond geometry to one C(68) and one O(12) atom. The C(67)-C(68) bond length is 1.42 Å. The C(67)-O(12) bond length is 1.24 Å. In the thirty-eighth C site, C(68) is bonded in a bent 120 degrees geometry to one C(32) and one C(67) atom. There are seven inequivalent N sites. In the first N site, N(1,7) is bonded in a trigonal planar geometry to one Cd(2,5); one C(12,46); and one C(18,52) atom. In the second N site, N(2,8) is bonded in a trigonal planar geometry to one Cd(3,6); one C(20,54); and one C(21,55) atom. In the third N site, N(3,9) is bonded in a trigonal planar geometry to one Cd(3,6); one C(16,50); and one C(8,42) atom. In the fourth N site, N(4,10) is bonded in a trigonal planar geometry to one Cd(2,5); one C(24,58); and one C(26,60) atom. In the fifth N site, N(5) is bonded in a trigonal planar geometry to one Cd(1); one C(28,62); and one C(30,64) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Cd(1), one C(31), and one C(33) atom. In the seventh N site, N(11) is bonded in a trigonal planar geometry to one Cd(4); one C(28,62); and one C(30,64) atom. The N(11)-C(28,62) bond length is 1.32 Å. The N(11)-C(30,64) bond length is 1.34 Å. There are nineteen inequivalent H sites. In the first H site, H(1,21) is bonded in a single-bond geometry to one C(6,40) atom. In the second H site, H(2,22) is bonded in a single-bond geometry to one C(8,42) atom. In the third H site, H(3,23) is bonded in a single-bond geometry to one C(9,43) atom. In the fourth H site, H(4,24) is bonded in a single-bond geometry to one C(11,45) atom. In the fifth H site, H(5,25) is bonded in a single-bond geometry to one C(12,46) atom. In the sixth H site, H(6,26) is bonded in a single-bond geometry to one C(14,48) atom. In the seventh H site, H(7,27) is bonded in a single-bond geometry to one C(16,50) atom. In the eighth H site, H(8,15,28,35) is bonded in a single-bond geometry to one C(17,51) atom. In the ninth H site, H(9,29) is bonded in a single-bond geometry to one C(18,52) atom. In the tenth H site, H(10,30) is bonded in a single-bond geometry to one C(20,54) atom. In the eleventh H site, H(11,31) is bonded in a single-bond geometry to one C(21,55) atom. In the twelfth H site, H(12,32) is bonded in a single-bond geometry to one C(22,56) atom. In the thirteenth H site, H(13,33) is bonded in a single-bond geometry to one C(23,57) atom. In the fourteenth H site, H(14,34) is bonded in a single-bond geometry to one C(24,58) atom. In the fifteenth H site, H(16,36) is bonded in a single-bond geometry to one C(26,60) atom. In the sixteenth H site, H(17,37) is bonded in a single-bond geometry to one C(27,61) atom. In the seventeenth H site, H(18,38) is bonded in a single-bond geometry to one C(28,62) atom. In the eighteenth H site, H(19,39) is bonded in a single-bond geometry to one C(29,63) atom. In the nineteenth H site, H(20,40) is bonded in a single-bond geometry to one C(30,64) atom. There are seventeen inequivalent O sites. In the first O site, O(1,13) is bonded in a distorted bent 120 degrees geometry to one Cd(3,6) and one C(4,38) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Cd(1); one Cd(3,6); and one C(1,35) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Cd(1); one Cd(2,5); and one C(4,38) atom. In the fourth O site, O(4,16) is bonded in a bent 120 degrees geometry to one Cd(3,6) and one C(10,44) atom. In the fifth O site, O(5,17) is bonded in a distorted bent 120 degrees geometry to one Cd(2,5) and one C(1,35) atom. In the sixth O site, O(6,18) is bonded in a bent 150 degrees geometry to one Cd(3,6) and one C(5,39) atom. In the seventh O site, O(7,19) is bonded in a distorted bent 120 degrees geometry to one Cd(2,5) and one C(5,39) atom. In the eighth O site, O(8,20) is bonded in a bent 120 degrees geometry to one Cd(2,5) and one C(13,47) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Cd(1) and one C(10,44) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Cd(1) and one C(13,47) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one C(31) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Cd(4), one C(65), and one C(67) atom. In the thirteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Cd(3,6); one Cd(4); and one C(1,35) atom. The O(14)-Cd(3,6) bond length is 2.40 Å. The O(14)-C(1,35) bond length is 1.27 Å. In the fourteenth O site, O(15) is bonded in a distorted single-bond geometry to one Cd(2,5); one Cd(4); and one C(4,38) atom. The O(15)-Cd(2,5) bond length is 2.40 Å. The O(15)-C(4,38) bond length is 1.28 Å. In the fifteenth O site, O(21) is bonded in a distorted bent 120 degrees geometry to one Cd(4) and one C(10,44) atom. The O(21)-C(10,44) bond length is 1.25 Å. In the sixteenth O site, O(22) is bonded in a bent 150 degrees geometry to one Cd(4) and one C(13,47) atom. The O(22)-C(13,47) bond length is 1.26 Å. In the seventeenth O site, O(23) is bonded in a single-bond geometry to one C(65) atom. Linkers: 10 [O]C(=O)c1ccncc1 ,1 O=C1N=[C][C]=C2C(=O)O[C][C]=C12. 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 6.48 A, density 1.39 g/cm3, surface area 3500.86 m2/g, accessible volume 0.33 cm3/g

JOFKIA_clean

CuC3H2(N2O)2 crystallizes in the trigonal R-3 space group. Cu(1) is bonded in a rectangular see-saw-like geometry to one N(1), one N(3), one N(4), and one O(1) atom. The Cu(1)-N(1) bond length is 2.02 Å. The Cu(1)-N(3) bond length is 1.98 Å. The Cu(1)-N(4) bond length is 2.00 Å. The Cu(1)-O(1) bond length is 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 N(1) and one N(4) atom. The C(1)-N(1) bond length is 1.35 Å. The C(1)-N(4) bond length is 1.31 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(2)-O(1) bond length is 1.28 Å. The C(2)-O(2) bond length is 1.23 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(3) atom. The C(3)-N(1) bond length is 1.35 Å. The C(3)-N(2) bond length is 1.36 Å. The C(3)-N(3) bond length is 1.33 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(1), and one C(3) atom. In the second N site, N(2) is bonded in a trigonal non-coplanar geometry to one C(3), one H(1), and one H(2) atom. The N(2)-H(1) bond length is 0.86 Å. The N(2)-H(2) bond length is 0.85 Å. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(3), 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 Cu(1), one C(1), and one N(3) atom. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(2) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(2) atom. 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(2) atom. In the second O site, O(2) is bonded in a single-bond geometry to one C(2) atom. Linkers: 1 NC1=NC(C([O])=O)=N[N]1 ,2 NC1=NN=C(C([O])=O)[N]1 ,3 NC1=[N]=C(N=N1)C(=O)[O]. Metal clusters: 6 [Cu]. The MOF has largest included sphere 6.96 A, density 1.58 g/cm3, surface area 3341.52 m2/g, accessible volume 0.32 cm3/g

APACAX_clean

ZnH6(C2O)8 crystallizes in the tetragonal I-42d space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted tetrahedral geometry to four equivalent O(1) atoms. All Zn(1)-O(1) bond lengths are 1.96 Å. In the second Zn site, Zn(2) is bonded in a 6-coordinate geometry to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. Both Zn(2)-O(3) bond lengths are 2.04 Å. Both Zn(2)-O(4) bond lengths are 2.41 Å. Both Zn(2)-O(5) bond lengths are 2.00 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.49 Å. The C(1)-O(1) bond length is 1.26 Å. The C(1)-O(2) bond length is 1.25 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(4) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-C(4) bond length is 1.37 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(2), one C(5), and one H(1) atom. The C(3)-C(5) bond length is 1.39 Å. The C(3)-H(1) bond length is 0.93 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(2), one C(6), and one H(2) atom. The C(4)-C(6) bond length is 1.42 Å. The C(4)-H(2) bond length is 0.93 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one C(3), one C(7), and one C(8) atom. The C(5)-C(7) bond length is 1.38 Å. The C(5)-C(8) bond length is 1.52 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(4), one C(7), and one C(9) atom. The C(6)-C(7) bond length is 1.38 Å. The C(6)-C(9) bond length is 1.51 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(5), one C(6), and one H(3) atom. The C(7)-H(3) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(10), one C(5), and one C(8) atom. The C(8)-C(10) bond length is 1.40 Å. The C(8)-C(8) bond length is 1.35 Å. In the ninth C site, C(9) is bonded in a bent 120 degrees geometry to one C(6), one O(3), and one O(4) atom. The C(9)-O(3) bond length is 1.27 Å. The C(9)-O(4) bond length is 1.21 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(11), one C(8), and one H(4) atom. The C(10)-C(11) bond length is 1.37 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(11), and one C(12) atom. The C(11)-C(11) bond length is 1.44 Å. 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(5), and one O(6) atom. The C(12)-O(5) bond length is 1.23 Å. The C(12)-O(6) bond length is 1.26 Å. There are five inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(4) atom. In the third H site, H(3) 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 linear geometry to two equivalent O(6) atoms. Both H(5)-O(6) bond lengths are 1.18 Å. 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(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 water-like geometry to one Zn(2) and one C(9) atom. In the fourth O site, O(4) is bonded in a distorted L-shaped geometry to one Zn(2) and one C(9) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(12) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one C(12) and one H(5) atom. Linkers: 1 O=[C]O.O=[C]O[Zn].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH]=[C]/C=[C]/C([O])=O.[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]/C=[C]\C=[C].[C]/[C]=C/[C].[C]/[C]=C/[C]=C\[C].[C]/[C]=[C]\C([C])=[CH].[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=[CH].[C]=[C][C]=[C].[C]C(=[CH])C([O])=O.[C]C=[C].[C]O.[C]O[Zn].[C][CH].[C][CH].[C][C].[C][C].[C][C].[C][C].[C][C].[C][C].[C][C].[C][C].[C][C].[C][C]=[CH].[C][C]=[CH].[C][C]=[C].[C][C]=[C].[C][C]=[C].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[OH].[OH].[OH].[OH].[OH].[OH].[OH].[OH].[OH].[OH].[OH].[OH].[OH].[OH].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O][C]=O.[O][C]=O.[O][C]=O.[O][Zn].[O][Zn]([O])([O])O[C]=O.[O][Zn]([O])([O])O[C]O.[O][Zn]([O])[O].[O][Zn]([O])[O].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn] ,1 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O=[C]O.O=[C]O[Zn].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH]C(=[CH])C([O])=O.[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]/[C]=C\[C].[C]/[C]=C\[C]([C])[C]=[C].[C]/[C]=[C]\C([C])=[CH].[C]/[C]=[C]\[C]([C])[C].[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=[CH].[C]=[CH].[C]=[CH].[C]=[CH].[C]=[CH].[C]=[C][C]=[CH].[C]=[C][C]=[CH].[C]=[C][C]=[C].[C]C([C])=[CH].[C]C=C([C])[C].[C]O[Zn].[C]O[Zn].[C]O[Zn].[C]O[Zn]OC(=O)C([C])=[C].[C][CH].[C][CH].[C][CH][C]=[CH].[C][C].[C][C].[C][C].[C][C].[C][C].[C][C]=O.[C][C]=[CH].[C][C]=[CH].[C][C]=[C].[C][C]=[C].[C][C]=[C].[C][C]C=[C].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[OH].[OH].[OH].[OH].[OH].[OH].[OH].[OH].[OH].[OH].[OH].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O][C]=O.[O][C]=O.[O][C]=O.[O][Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn] ,1 O=[C]O.O=[C]O[Zn].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH]=[C]C([O])=O.[CH]C(=[CH])C([O])=O.[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]#[C].[C]/C=C(\[C])[C]=[C].[C]/[C]=C(/[C])[CH].[C]/[C]=[C]/C([O])=O.[C]/[C]=[C]\O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=[C][C]=[C].[C]C(=O)O.[C]C(=[CH])/[C]=[C]/[C]=O.[C]C=[C].[C]O[Zn]([O])O[C]O.[C][CH].[C][CH].[C][CH].[C][CH].[C][CH][C].[C][C].[C][C].[C][C].[C][C]=[CH].[C][C]=[C].[C][C]=[C].[C][C]=[C].[C][C]=[C].[C][C]=[C].[C][C]=[C].[C][C][C].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[OH].[OH].[OH].[OH].[OH].[OH].[OH].[OH].[OH].[OH].[OH].[OH].[OH].[OH].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O][C]=O.[O][C]=O.[O][Zn].[O][Zn].[O][Zn][O].[O][Zn][O].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn].[Zn]. Metal clusters: 4 O=[C]O[Zn](O[C]=O)(O[C]=O)O[C]=O ,4 [O][Zn]([O])(O[C]=O)O[C]=O. The MOF has largest included sphere 5.64 A, density 1.01 g/cm3, surface area 4125.23 m2/g, accessible volume 0.48 cm3/g

TIQHAD_clean

Na6GdC40N8H24S8O36Cl crystallizes in the tetragonal P-4 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(6), one O(8), one O(9), two equivalent O(4), and one Cl(1) atom to form distorted NaClO5 pentagonal pyramids that share a cornercorner with one Na(1)ClO5 pentagonal pyramid, an edgeedge with one Na(2)O6 octahedra, and edges with two equivalent Na(1)ClO5 pentagonal pyramids. The Na(1)-O(6) bond length is 2.55 Å. The Na(1)-O(8) bond length is 2.72 Å. The Na(1)-O(9) bond length is 2.48 Å. There is one shorter (2.39 Å) and one longer (2.40 Å) Na(1)-O(4) bond length. The Na(1)-Cl(1) bond length is 2.74 Å. In the second Na site, Na(2) is bonded to two equivalent O(3), two equivalent O(6), and two equivalent O(9) atoms to form edge-sharing NaO6 octahedra. Both Na(2)-O(3) bond lengths are 2.32 Å. Both Na(2)-O(6) bond lengths are 2.49 Å. Both Na(2)-O(9) bond lengths are 2.38 Å. Gd(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. All Gd(1)-O(1) bond lengths are 2.36 Å. All Gd(1)-O(2) bond lengths are 2.38 Å. There are ten inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(1) atom. The C(1)-N(1) bond length is 1.36 Å. The C(1)-H(1) bond length is 0.93 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(3) and one H(2) atom. The C(2)-C(3) bond length is 1.41 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 S(1) atom. The C(3)-C(4) bond length is 1.39 Å. The C(3)-S(1) bond length is 1.78 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 0.93 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 1.48 Å. The C(5)-N(1) bond length is 1.36 Å. In the sixth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(5), one C(7), and one N(2) atom. The C(6)-C(7) bond length is 1.37 Å. The C(6)-N(2) bond length is 1.37 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(6), one C(8), and one H(4) atom. The C(7)-C(8) bond length is 1.39 Å. The C(7)-H(4) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(7), one C(9), and one S(2) atom. The C(8)-C(9) bond length is 1.41 Å. The C(8)-S(2) bond length is 1.77 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(8) and one H(5) atom. The C(9)-H(5) bond length is 0.93 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(6) atom. The C(10)-N(2) bond length is 1.33 Å. The C(10)-H(6) bond length is 0.93 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one C(1), one C(5), and one O(1) atom. The N(1)-O(1) bond length is 1.32 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 1.31 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(4) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(7) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(10) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted trigonal non-coplanar geometry to one C(3), one O(3), one O(4), and one O(5) atom. The S(1)-O(3) bond length is 1.44 Å. The S(1)-O(4) bond length is 1.47 Å. The S(1)-O(5) bond length is 1.44 Å. In the second S site, S(2) is bonded in a distorted trigonal non-coplanar geometry to one C(8), one O(6), one O(7), and one O(8) atom. The S(2)-O(6) bond length is 1.44 Å. The S(2)-O(7) bond length is 1.44 Å. The S(2)-O(8) bond length is 1.47 Å. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Gd(1) and one N(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Gd(1) and one N(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Na(2) and one S(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Na(1) and one S(1) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one S(1) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Na(1), one Na(2), and 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 distorted single-bond geometry to one Na(1) and one S(2) atom. In the ninth O site, O(9) is bonded in an L-shaped geometry to one Na(1) and one Na(2) atom. Cl(1) is bonded in a rectangular see-saw-like geometry to four equivalent Na(1) atoms. Linkers: 4 [O]S([O])([O])c1cc[n+]([O-])c(-c2cc(S([O])([O])[O])cc[n+]2[O-])c1. Metal clusters: 6 [Na] ,1 [O].[O].[O][Gd]([O])([O])([O])([O])[O]. The MOF has largest included sphere 4.94 A, density 1.60 g/cm3, surface area 3324.57 m2/g, accessible volume 0.16 cm3/g

JAVSUV_clean

Al3P3O12F crystallizes in the triclinic P-1 space group. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent F(1) atoms to form AlO4F2 octahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and an edgeedge with one Al(1)O4F2 octahedra. The Al(1)-O(1) bond length is 1.83 Å. The Al(1)-O(2) bond length is 1.83 Å. The Al(1)-O(3) bond length is 1.89 Å. The Al(1)-O(5) bond length is 1.88 Å. There is one shorter (1.86 Å) and one longer (1.89 Å) Al(1)-F(1) bond length. In the second Al site, Al(2) is bonded to one O(10), one O(11), one O(4), and one O(9) atom to form AlO4 tetrahedra that share a cornercorner with one P(2)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The Al(2)-O(10) bond length is 1.74 Å. The Al(2)-O(11) bond length is 1.74 Å. The Al(2)-O(4) bond length is 1.72 Å. The Al(2)-O(9) bond length is 1.73 Å. In the third Al site, Al(3) is bonded to one O(12), one O(6), one O(7), and one O(8) atom to form AlO4 tetrahedra that share a cornercorner with one P(1)O4 tetrahedra, a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Al(3)-O(12) bond length is 1.74 Å. The Al(3)-O(6) bond length is 1.73 Å. The Al(3)-O(7) bond length is 1.73 Å. The Al(3)-O(8) bond length is 1.73 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(8), and one O(9) atom to form PO4 tetrahedra that share a cornercorner with one Al(1)O4F2 octahedra, a cornercorner with one Al(3)O4 tetrahedra, and corners with two equivalent Al(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. The P(1)-O(1) bond length is 1.50 Å. The P(1)-O(10) bond length is 1.54 Å. The P(1)-O(8) bond length is 1.53 Å. The P(1)-O(9) bond length is 1.53 Å. In the second P site, P(2) is bonded to one O(12), one O(2), one O(4), and one O(6) atom to form PO4 tetrahedra that share a cornercorner with one Al(1)O4F2 octahedra, a cornercorner with one Al(2)O4 tetrahedra, and corners with two equivalent Al(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. The P(2)-O(12) bond length is 1.54 Å. The P(2)-O(2) bond length is 1.50 Å. The P(2)-O(4) bond length is 1.52 Å. The P(2)-O(6) bond length is 1.53 Å. In the third P site, P(3) is bonded to one O(11), one O(3), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Al(1)O4F2 octahedra, a cornercorner with one Al(2)O4 tetrahedra, and a cornercorner with one Al(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. The P(3)-O(11) bond length is 1.56 Å. The P(3)-O(3) bond length is 1.52 Å. The P(3)-O(5) bond length is 1.52 Å. The P(3)-O(7) bond length is 1.54 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Al(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Al(1) and one P(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Al(1) and one P(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Al(2) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Al(1) and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Al(3) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Al(3) and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Al(3) and one P(1) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Al(2) and one P(1) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Al(2) and one P(1) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Al(2) and one P(3) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Al(3) and one P(2) atom. F(1) is bonded in a water-like geometry to two equivalent Al(1) atoms. Linkers: 6 [O]P([O])([O])=O. Metal clusters: 6 [Al]. The MOF has largest included sphere 5.64 A, density 1.69 g/cm3, surface area 2358.98 m2/g, accessible volume 0.28 cm3/g

PULDOQ_clean

Na6W12Cu3C4H8(NO22)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(10), one O(2), and one O(7) atom. The Na(1)-O(1) bond length is 2.29 Å. The Na(1)-O(10) bond length is 2.36 Å. The Na(1)-O(2) bond length is 2.48 Å. The Na(1)-O(7) bond length is 2.41 Å. In the second Na site, Na(2) is bonded in a rectangular see-saw-like geometry to one O(1), one O(18), one O(2), and one O(22) atom. The Na(2)-O(1) bond length is 2.52 Å. The Na(2)-O(18) bond length is 2.27 Å. The Na(2)-O(2) bond length is 2.53 Å. The Na(2)-O(22) bond length is 2.34 Å. In the third Na site, Na(3) is bonded in a bent 150 degrees geometry to one O(19) and one O(7) atom. The Na(3)-O(19) bond length is 2.23 Å. The Na(3)-O(7) bond length is 2.33 Å. There are six inequivalent W sites. In the first W site, W(1) is bonded to one O(12), one O(13), one O(15), one O(4), and one O(5) atom to form distorted WO5 square pyramids that share a cornercorner with one W(5)O5 square pyramid and an edgeedge with one W(3)O6 octahedra. The W(1)-O(12) bond length is 1.91 Å. The W(1)-O(13) bond length is 1.90 Å. The W(1)-O(15) bond length is 2.16 Å. The W(1)-O(4) bond length is 1.79 Å. The W(1)-O(5) bond length is 2.31 Å. In the second W site, W(2) is bonded in a distorted rectangular see-saw-like geometry to one O(12), one O(14), one O(5), and one O(6) atom. The W(2)-O(12) bond length is 1.94 Å. The W(2)-O(14) bond length is 2.17 Å. The W(2)-O(5) bond length is 2.26 Å. The W(2)-O(6) bond length is 1.88 Å. In the third W site, W(3) is bonded to one O(10), one O(13), one O(15), one O(3), one O(8), and one O(9) atom to form a mixture of distorted edge and corner-sharing WO6 octahedra. The W(3)-O(10) bond length is 1.72 Å. The W(3)-O(13) bond length is 1.96 Å. The W(3)-O(15) bond length is 2.22 Å. The W(3)-O(3) bond length is 2.08 Å. The W(3)-O(8) bond length is 1.86 Å. The W(3)-O(9) bond length is 1.76 Å. In the fourth W site, W(4) is bonded in a 6-coordinate geometry to one O(11), one O(17), one O(19), one O(20), one O(6), and one O(8) atom. The W(4)-O(11) bond length is 1.90 Å. The W(4)-O(17) bond length is 2.24 Å. The W(4)-O(19) bond length is 1.76 Å. The W(4)-O(20) bond length is 1.88 Å. The W(4)-O(6) bond length is 1.93 Å. The W(4)-O(8) bond length is 1.94 Å. In the fifth W site, W(5) is bonded to one O(17), one O(20), one O(21), one O(3), and one O(5) atom to form distorted WO5 square pyramids that share a cornercorner with one W(3)O6 octahedra and a cornercorner with one W(1)O5 square pyramid. The corner-sharing octahedral tilt angles are 37°. The W(5)-O(17) bond length is 2.22 Å. The W(5)-O(20) bond length is 2.06 Å. The W(5)-O(21) bond length is 1.95 Å. The W(5)-O(3) bond length is 1.81 Å. The W(5)-O(5) bond length is 1.88 Å. In the sixth W site, W(6) is bonded in a 6-coordinate geometry to one O(11), one O(14), one O(15), one O(17), one O(18), and one O(21) atom. The W(6)-O(11) bond length is 2.06 Å. The W(6)-O(14) bond length is 1.81 Å. The W(6)-O(15) bond length is 1.94 Å. The W(6)-O(17) bond length is 2.27 Å. The W(6)-O(18) bond length is 1.71 Å. The W(6)-O(21) bond length is 1.95 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a T-shaped geometry to one N(1), one O(16), and one O(4) atom. The Cu(1)-N(1) bond length is 1.97 Å. The Cu(1)-O(16) bond length is 1.93 Å. The Cu(1)-O(4) bond length is 1.96 Å. In the second Cu site, Cu(2) is bonded in a linear geometry to two equivalent O(9) atoms. Both Cu(2)-O(9) bond lengths are 1.95 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a 3-coordinate geometry to one N(1) and two equivalent H(1,2) atoms. The C(1)-N(1) bond length is 1.49 Å. Both C(1)-H(1,2) bond lengths are 0.97 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one O(16) and one O(22) atom. The C(2)-O(16) bond length is 1.27 Å. The C(2)-O(22) bond length is 1.21 Å. N(1) is bonded in a distorted tetrahedral geometry to one Cu(1), one C(1), one H(3), and one H(4) atom. The N(1)-H(3) bond length is 0.90 Å. The N(1)-H(4) bond length is 0.90 Å. There are three inequivalent H sites. In the first H site, H(1,2) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(3) is bonded in a single-bond geometry to one N(1) atom. In the third H site, H(4) is bonded in a single-bond geometry to one N(1) atom. There are twenty-two inequivalent O sites. In the first O site, O(1) is bonded in an L-shaped geometry to one Na(1) and one Na(2) atom. In the second O site, O(2) is bonded in an L-shaped geometry to one Na(1) and one Na(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one W(3) and one W(5) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one W(1) and one Cu(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one W(1), one W(2), and one W(5) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one W(2) and one W(4) atom. In the seventh O site, O(7) is bonded in a water-like geometry to one Na(1) and one Na(3) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one W(3) and one W(4) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one W(3) and one Cu(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Na(1) and one W(3) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one W(4) and one W(6) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one W(1) and one W(2) atom. In the thirteenth O site, O(13) is bonded in a bent 120 degrees geometry to one W(1) and one W(3) atom. In the fourteenth O site, O(14) is bonded in a 2-coordinate geometry to one W(2) and one W(6) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one W(1), one W(3), and one W(6) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one C(2) atom. In the seventeenth O site, O(17) is bonded in a distorted T-shaped geometry to one W(4), one W(5), and one W(6) atom. In the eighteenth O site, O(18) is bonded in a distorted linear geometry to one Na(2) and one W(6) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one Na(3) and one W(4) atom. In the twentieth O site, O(20) is bonded in a bent 120 degrees geometry to one W(4) and one W(5) atom. In the twenty-first O site, O(21) is bonded in a bent 120 degrees geometry to one W(5) and one W(6) atom. In the twenty-second O site, O(22) is bonded in a distorted water-like geometry to one Na(2) and one C(2) atom. Linkers: 2 NCC([O])=O. Metal clusters: 6 [Na] ,3 [Cu] ,12 [W]. The MOF has largest included sphere 4.37 A, density 3.35 g/cm3, surface area 1559.01 m2/g, accessible volume 0.10 cm3/g

POMSER_clean

CaC8H4O4 crystallizes in the monoclinic P2/c space group. The structure consists of eight 02329_fluka molecules inside a CaC7H3O4 framework. In the CaC7H3O4 framework, there are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form distorted edge-sharing CaO7 pentagonal bipyramids. The Ca(1)-O(2) bond length is 2.37 Å. The Ca(1)-O(3) bond length is 2.32 Å. The Ca(1)-O(4) bond length is 2.29 Å. The Ca(1)-O(5) bond length is 2.45 Å. The Ca(1)-O(6) bond length is 2.53 Å. The Ca(1)-O(7) bond length is 2.59 Å. The Ca(1)-O(8) bond length is 2.39 Å. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(7) atoms. Both Ca(2)-O(2) bond lengths are 2.49 Å. Both Ca(2)-O(3) bond lengths are 2.70 Å. Both Ca(2)-O(7) bond lengths are 2.42 Å. In the third Ca site, Ca(3) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form edge-sharing CaO6 octahedra. Both Ca(3)-O(1) bond lengths are 2.28 Å. Both Ca(3)-O(5) bond lengths are 2.32 Å. Both Ca(3)-O(6) bond lengths are 2.35 Å. There are fourteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(15), one C(4), and one H(7) atom. The C(1)-C(15) bond length is 1.40 Å. The C(1)-C(4) bond length is 1.39 Å. The C(1)-H(7) bond length is 0.93 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one C(10), one C(3), and one C(7) atom. The C(2)-C(10) bond length is 1.39 Å. The C(2)-C(3) bond length is 1.51 Å. The C(2)-C(7) bond length is 1.39 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(4) atom. The C(3)-O(1) bond length is 1.24 Å. The C(3)-O(4) bond length is 1.26 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(1), one C(16), and one C(8) atom. The C(4)-C(16) bond length is 1.39 Å. The C(4)-C(8) 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(15), one O(6), and one O(8) atom. The C(5)-C(15) bond length is 1.50 Å. The C(5)-O(6) bond length is 1.26 Å. The C(5)-O(8) bond length is 1.24 Å. In the sixth C site, C(6) is bonded in a bent 120 degrees geometry to one C(9), one O(2), and one O(3) atom. The C(6)-C(9) bond length is 1.50 Å. The C(6)-O(2) bond length is 1.25 Å. The C(6)-O(3) bond length is 1.25 Å. In the seventh C site, C(7) is bonded in a single-bond geometry to one C(2) and one H(2) atom. The C(7)-H(2) bond length is 0.93 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(5), and one O(7) atom. The C(8)-O(5) bond length is 1.25 Å. The C(8)-O(7) 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(13), and one C(6) atom. The C(9)-C(10) bond length is 1.39 Å. The C(9)-C(13) bond length is 1.38 Å. In the tenth C site, C(10) is bonded in a distorted single-bond geometry to one C(2), one C(9), and one H(6) atom. The C(10)-H(6) bond length is 0.93 Å. In the eleventh C site, C(13) is bonded in a single-bond geometry to one C(9) and one H(8) atom. The C(13)-H(8) bond length is 0.93 Å. In the twelfth C site, C(14) is bonded in a single-bond geometry to one C(15) and one H(1) atom. The C(14)-C(15) bond length is 1.39 Å. The C(14)-H(1) bond length is 0.93 Å. In the thirteenth C site, C(15) is bonded in a trigonal planar geometry to one C(1), one C(14), and one C(5) atom. In the fourteenth C site, C(16) is bonded in a single-bond geometry to one C(4) and one H(5) atom. The C(16)-H(5) 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(14) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(7) atom. In the third H site, H(5) is bonded in a single-bond geometry to one C(16) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(10) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(1) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(13) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ca(3) and one C(3) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ca(1), one Ca(2), and one C(6) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ca(1), one Ca(2), and one C(6) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ca(1) and one C(3) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Ca(1), one Ca(3), and one C(8) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Ca(1), one Ca(3), and one C(5) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Ca(1), one Ca(2), and one C(8) atom. In the eighth O site, O(8) is bonded in a distorted L-shaped geometry to one Ca(1) and one C(5) atom. Linkers: 8 [O]C(=O)c1cccc(C([O])=O)c1. Metal clusters: 8 [Ca]. The MOF has largest included sphere 7.02 A, density 1.10 g/cm3, surface area 3843.15 m2/g, accessible volume 0.51 cm3/g