CuC12N3H9O4 crystallizes in the orthorhombic Pbcn space group. Cu(1) is bonded in a distorted 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 2.19 Å. The Cu(1)-O(1) bond length is 2.03 Å. The Cu(1)-O(2) bond length is 1.97 Å. The Cu(1)-O(3) bond length is 1.99 Å. The Cu(1)-O(4) bond length is 2.01 Å. There are twelve inequivalent C sites. In the first 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)-C(2) bond length is 1.40 Å. The C(7)-C(6) bond length is 1.40 Å. The C(7)-H(3) bond length is 1.09 Å. In the second C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(3), and one O(4) atom. The C(8)-C(4) bond length is 1.50 Å. The C(8)-O(3) bond length is 1.28 Å. The C(8)-O(4) bond length is 1.27 Å. In the third C site, C(9) is bonded in a distorted trigonal planar geometry to one C(11), one N(1), and one N(3) atom. The C(9)-C(11) bond length is 1.48 Å. The C(9)-N(1) bond length is 1.32 Å. The C(9)-N(3) bond length is 1.38 Å. In the fourth C site, C(10) is bonded in a distorted trigonal planar geometry to one C(12), one N(2), and one N(3) atom. The C(10)-C(12) bond length is 1.49 Å. The C(10)-N(2) bond length is 1.32 Å. The C(10)-N(3) bond length is 1.39 Å. In the fifth C site, C(11) is bonded in a distorted trigonal non-coplanar geometry to one C(9), one H(4), one H(5), and one H(6) atom. The C(11)-H(4) bond length is 1.10 Å. The C(11)-H(5) bond length is 1.10 Å. The C(11)-H(6) bond length is 1.10 Å. In the sixth C site, C(12) is bonded in a distorted trigonal non-coplanar geometry to one C(10), one H(7), one H(8), and one H(9) atom. The C(12)-H(7) bond length is 1.10 Å. The C(12)-H(8) bond length is 1.10 Å. The C(12)-H(9) bond length is 1.10 Å. In the seventh C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(2), one O(1), and one O(2) atom. The C(1)-C(2) bond length is 1.50 Å. The C(1)-O(1) bond length is 1.28 Å. The C(1)-O(2) bond length is 1.27 Å. In the eighth 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 ninth C site, C(3) is bonded in a distorted trigonal planar geometry to one C(2), one C(4), and one H(1) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-H(1) bond length is 1.09 Å. In the tenth 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. In the eleventh C site, C(5) is bonded in a distorted single-bond geometry to one C(4), one C(6), and one H(2) atom. The C(5)-C(6) bond length is 1.39 Å. The C(5)-H(2) bond length is 1.09 Å. In the twelfth C site, C(6) is bonded in a distorted trigonal planar geometry to one C(5), one C(7), and one N(3) atom. The C(6)-N(3) bond length is 1.43 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Cu(1), one C(9), and one N(2) atom. The N(1)-N(2) bond length is 1.38 Å. In the second N site, N(2) is bonded in a distorted water-like geometry to one C(10) and one N(1) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one C(10), one C(6), 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 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(11) 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(11) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(12) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(12) atom. In the ninth H site, H(9) 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(8) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(8) atom. Linkers: 8 Cc1nnc(C)n1-c1cc(C([O])=O)cc(C([O])=O)c1. Metal clusters: 4 [C]1O[Cu]234O[C]O[Cu]2(O1)(O[C]O3)O[C]O4. RCSR code: sql. The MOF has largest included sphere 5.63 A, density 1.19 g/cm3, surface area 4269.35 m2/g, accessible volume 0.46 cm3/g