Mo2CuC7N4H6O7 crystallizes in the triclinic P-1 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 5-coordinate geometry to one O(3), one O(4), one O(6), and two equivalent O(1) atoms. The Mo(1)-O(3) bond length is 1.90 Å. The Mo(1)-O(4) bond length is 1.72 Å. The Mo(1)-O(6) bond length is 1.75 Å. There is one shorter (1.96 Å) and one longer (2.15 Å) Mo(1)-O(1) bond length. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom. The Mo(2)-O(1) bond length is 2.08 Å. The Mo(2)-O(2) bond length is 1.79 Å. The Mo(2)-O(3) bond length is 2.08 Å. The Mo(2)-O(5) bond length is 1.79 Å. The Mo(2)-O(6) bond length is 2.54 Å. The Mo(2)-O(7) bond length is 1.73 Å. Cu(1) is bonded in a distorted square pyramidal geometry to one N(1), one N(2), one N(4), one O(2), and one O(3) atom. The Cu(1)-N(1) bond length is 1.96 Å. The Cu(1)-N(2) bond length is 2.08 Å. The Cu(1)-N(4) bond length is 1.97 Å. The Cu(1)-O(2) bond length is 1.91 Å. The Cu(1)-O(3) bond length is 2.53 Å. There are seven inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(7), one N(3), and one H(1) atom. The C(1)-C(7) bond length is 1.40 Å. The C(1)-N(3) bond length is 1.33 Å. The C(1)-H(1) bond length is 1.09 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one N(2) and one H(2) atom. The C(2)-N(2) bond length is 1.34 Å. The C(2)-H(2) bond length is 1.09 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(6), one C(7), and one N(1) atom. The C(3)-C(6) bond length is 1.41 Å. The C(3)-C(7) bond length is 1.43 Å. The C(3)-N(1) bond length is 1.36 Å. In the fourth C site, C(4) is bonded in a distorted bent 120 degrees geometry to one N(3) and one H(4) atom. The C(4)-N(3) bond length is 1.34 Å. The C(4)-H(4) bond length is 1.09 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(6), one N(4), and one H(5) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-N(4) bond length is 1.36 Å. The C(5)-H(5) bond length is 1.08 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one H(6) atom. The C(6)-H(6) bond length is 1.09 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(1), one C(3), and one N(2) atom. The C(7)-N(2) bond length is 1.36 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(4) atom. The N(1)-N(4) bond length is 1.33 Å. In the second N site, N(2) is bonded in a trigonal planar geometry to one Cu(1), one C(2), and one C(7) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one C(1), one C(4), and one H(3) atom. The N(3)-H(3) bond length is 1.11 Å. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(5), 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(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 bent 150 degrees geometry to one N(3) and one O(5) atom. The H(3)-O(5) bond length is 1.45 Å. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(4) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(5) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(6) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Mo(2) and two equivalent Mo(1) atoms. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mo(2) and one Cu(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mo(1), one Mo(2), and one Cu(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Mo(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Mo(2) and one H(3) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Mo(1) and one Mo(2) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one Mo(2) atom. Linkers: 1 [CH]1NC=CN=C1C1=CC=N[N]1 ,1 [CH]1C=C(C2=NC=CN[CH]2)N=N1. Metal clusters: 2 [Cu] ,4 [Mo]. The MOF has largest included sphere 1.71 A, density 3.00 g/cm3, surface area 2140.89 m2/g, accessible volume 0.04 cm3/g