CaC12H12(NO3)2 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Both Ca(1)-O(2) bond lengths are 2.55 Å. Both Ca(1)-O(3) bond lengths are 2.38 Å. There are two shorter (2.38 Å) and two longer (2.59 Å) Ca(1)-O(1) bond lengths. There are six inequivalent C sites. In the first 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)-C(3) bond length is 1.40 Å. The C(4)-C(5) bond length is 1.39 Å. The C(4)-H(3) bond length is 1.09 Å. In the second C site, C(5) is bonded in a distorted trigonal planar geometry to one C(1), one C(4), and one H(4) atom. The C(5)-C(1) bond length is 1.40 Å. The C(5)-H(4) bond length is 1.09 Å. In the third C site, C(6) is bonded in a bent 120 degrees geometry to one C(1), one O(1), and one O(2) atom. The C(6)-C(1) bond length is 1.50 Å. The C(6)-O(1) bond length is 1.27 Å. The C(6)-O(2) bond length is 1.27 Å. In the fourth C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(5), and one C(6) atom. The C(1)-C(2) bond length is 1.40 Å. In the fifth C site, C(2) is bonded in a distorted trigonal planar geometry to one C(1), one N(1), and one H(1) atom. The C(2)-N(1) bond length is 1.34 Å. The C(2)-H(1) bond length is 1.09 Å. In the sixth C site, C(3) is bonded in a distorted trigonal planar geometry to one C(4), one N(1), and one H(2) atom. The C(3)-N(1) bond length is 1.35 Å. The C(3)-H(2) bond length is 1.09 Å. N(1) is bonded in a distorted trigonal planar geometry to one C(2), one C(3), and one H(5) atom. The N(1)-H(5) bond length is 1.74 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(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(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 N(1) and one O(3) atom. The H(5)-O(3) bond length is 1.01 Å. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(3) atom. The H(6)-O(3) bond length is 0.99 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one C(6) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ca(1) and one C(6) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one Ca(1), one H(5), and one H(6) atom. Linkers: 4 [O]C(=O)c1cccnc1. Metal clusters: 2 [Ca]. The MOF has largest included sphere 3.03 A, density 1.40 g/cm3, surface area 4876.47 m2/g, accessible volume 0.22 cm3/g