ZnC3N4H4O3 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted trigonal bipyramidal geometry to one N(11), one N(4), one N(5), one O(1), and one O(6) atom. The Zn(1)-N(11) bond length is 2.04 Å. The Zn(1)-N(4) bond length is 2.03 Å. The Zn(1)-N(5) bond length is 2.04 Å. The Zn(1)-O(1) bond length is 2.17 Å. The Zn(1)-O(6) bond length is 2.11 Å. In the second Zn site, Zn(2) is bonded to one N(2), one N(8), one N(9), one O(3), one O(5), and one O(8) atom to form corner-sharing ZnN3O3 octahedra. The corner-sharing octahedral tilt angles are 73°. The Zn(2)-N(2) bond length is 2.13 Å. The Zn(2)-N(8) bond length is 2.12 Å. The Zn(2)-N(9) bond length is 2.18 Å. The Zn(2)-O(3) bond length is 2.28 Å. The Zn(2)-O(5) bond length is 2.13 Å. The Zn(2)-O(8) bond length is 2.07 Å. In the third Zn site, Zn(3) is bonded to one N(1), one N(10), one O(2), one O(3), one O(7), and one O(9) atom to form corner-sharing ZnN2O4 octahedra. The corner-sharing octahedral tilt angles are 73°. The Zn(3)-N(1) bond length is 2.13 Å. The Zn(3)-N(10) bond length is 2.15 Å. The Zn(3)-O(2) bond length is 2.10 Å. The Zn(3)-O(3) bond length is 2.15 Å. The Zn(3)-O(7) bond length is 2.12 Å. The Zn(3)-O(9) bond length is 2.23 Å. There are nine 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 N(4) atom. The C(1)-C(2) bond length is 1.49 Å. The C(1)-N(1) bond length is 1.34 Å. The C(1)-N(4) bond length is 1.35 Å. In the second C site, C(2) is bonded in a water-like geometry to one C(1), one H(1), and one H(2) atom. The C(2)-H(1) bond length is 1.11 Å. The C(2)-H(2) bond length is 1.10 Å. In the third C site, C(3) is bonded in a distorted bent 120 degrees geometry to one O(1) and one O(2) atom. The C(3)-O(1) bond length is 1.28 Å. The C(3)-O(2) bond length is 1.26 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(5), one N(5), and one N(8) atom. The C(4)-C(5) bond length is 1.49 Å. The C(4)-N(5) bond length is 1.35 Å. The C(4)-N(8) bond length is 1.34 Å. In the fifth C site, C(5) is bonded in a distorted water-like geometry to one C(4), one H(3), and one H(4) atom. The C(5)-H(3) bond length is 1.10 Å. The C(5)-H(4) bond length is 1.09 Å. In the sixth C site, C(6) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(4) atom. The C(6)-O(3) bond length is 1.28 Å. The C(6)-O(4) bond length is 1.26 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(8), one N(11), and one N(9) atom. The C(7)-C(8) bond length is 1.48 Å. The C(7)-N(11) bond length is 1.35 Å. The C(7)-N(9) bond length is 1.34 Å. In the eighth C site, C(8) is bonded in a distorted water-like geometry to one C(7), one H(5), and one H(6) atom. The C(8)-H(5) bond length is 1.10 Å. The C(8)-H(6) bond length is 1.11 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one O(5) and one O(6) atom. The C(9)-O(5) bond length is 1.27 Å. The C(9)-O(6) bond length is 1.28 Å. There are twelve inequivalent N sites. In the first N site, N(9) is bonded in a 3-coordinate geometry to one Zn(2), one C(7), and one N(10) atom. The N(9)-N(10) bond length is 1.34 Å. In the second N site, N(10) is bonded in a distorted trigonal planar geometry to one Zn(3), one N(12), and one N(9) atom. The N(10)-N(12) bond length is 1.30 Å. In the third N site, N(11) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(7), and one N(12) atom. The N(11)-N(12) bond length is 1.34 Å. In the fourth N site, N(12) is bonded in a distorted trigonal planar geometry to one N(10), one N(11), and one H(7) atom. The N(12)-H(7) bond length is 1.80 Å. In the fifth N site, N(1) is bonded in a 3-coordinate geometry to one Zn(3), one C(1), and one N(2) atom. The N(1)-N(2) bond length is 1.35 Å. In the sixth N site, N(2) is bonded in a trigonal planar geometry to one Zn(2), one N(1), and one N(3) atom. The N(2)-N(3) bond length is 1.30 Å. In the seventh N site, N(3) is bonded in a water-like geometry to one N(2) and one N(4) atom. The N(3)-N(4) bond length is 1.34 Å. In the eighth N site, N(4) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(1), and one N(3) atom. In the ninth N site, N(5) is bonded in a 3-coordinate geometry to one Zn(1), one C(4), and one N(6) atom. The N(5)-N(6) bond length is 1.36 Å. In the tenth N site, N(6) is bonded in a water-like geometry to one N(5) and one N(7) atom. The N(6)-N(7) bond length is 1.30 Å. In the eleventh N site, N(7) is bonded in a distorted trigonal planar geometry to one N(6), one N(8), and one H(9) atom. The N(7)-N(8) bond length is 1.35 Å. The N(7)-H(9) bond length is 1.77 Å. In the twelfth N site, N(8) is bonded in a distorted trigonal planar geometry to one Zn(2), one C(4), and one N(7) 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(2) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(8) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(8) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one N(12) and one O(7) atom. The H(7)-O(7) bond length is 1.00 Å. In the eighth H site, H(8) is bonded in a single-bond geometry to one O(7) atom. The H(8)-O(7) bond length is 0.99 Å. In the ninth H site, H(9) is bonded in a single-bond geometry to one N(7) and one O(8) atom. The H(9)-O(8) bond length is 1.00 Å. In the tenth H site, H(10) is bonded in a single-bond geometry to one O(8) atom. The H(10)-O(8) bond length is 0.99 Å. In the eleventh H site, H(11) is bonded in a distorted single-bond geometry to one O(4) and one O(9) atom. The H(11)-O(4) bond length is 1.65 Å. The H(11)-O(9) bond length is 1.02 Å. In the twelfth H site, H(12) is bonded in a single-bond geometry to one O(9) atom. The H(12)-O(9) bond length is 0.99 Å. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one C(3) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Zn(3) and one C(3) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Zn(2), one Zn(3), and one C(6) atom. In the fourth O site, O(4) is bonded in a distorted water-like geometry to one C(6) and one H(11) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Zn(2) and one C(9) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Zn(1) and one C(9) atom. In the seventh O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Zn(3), one H(7), and one H(8) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Zn(2), one H(10), and one H(9) atom. In the ninth O site, O(9) is bonded in a distorted water-like geometry to one Zn(3), one H(11), and one H(12) atom. Linkers: 12 [O]C(=O)CC1=NN=N[N]1. Metal clusters: 12 [Zn]. The MOF has largest included sphere 4.93 A, density 1.82 g/cm3, surface area 3038.40 m2/g, accessible volume 0.26 cm3/g