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