FeH12(C2N3)6 crystallizes in the trigonal R-3 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in an octahedral geometry to six equivalent N(1) atoms. All Fe(1)-N(1) bond lengths are 2.16 Å. In the second Fe site, Fe(2) is bonded in an octahedral geometry to six equivalent N(6) atoms. All Fe(2)-N(6) bond lengths are 2.16 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(1), one N(3), and one H(1) atom. The C(1)-N(1) bond length is 1.29 Å. The C(1)-N(3) bond length is 1.35 Å. The C(1)-H(1) bond length is 0.96 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one N(2), one N(3), and one H(2) atom. The C(2)-N(2) bond length is 1.29 Å. The C(2)-N(3) bond length is 1.36 Å. The C(2)-H(2) bond length is 0.94 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one N(4), one N(5), and one H(3) atom. The C(3)-N(4) bond length is 1.36 Å. The C(3)-N(5) bond length is 1.29 Å. The C(3)-H(3) bond length is 0.97 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one N(4), one N(6), and one H(4) atom. The C(4)-N(4) bond length is 1.34 Å. The C(4)-N(6) bond length is 1.29 Å. The C(4)-H(4) bond length is 0.92 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one C(1), and one N(2) atom. The N(1)-N(2) bond length is 1.39 Å. In the second N site, N(2) is bonded in a distorted water-like geometry to one C(2) and one N(1) atom. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one C(1), one C(2), and one N(4) atom. The N(3)-N(4) bond length is 1.37 Å. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one C(3), one C(4), and one N(3) atom. In the fifth N site, N(5) is bonded in a distorted water-like geometry to one C(3) and one N(6) atom. The N(5)-N(6) bond length is 1.38 Å. In the sixth N site, N(6) is bonded in a distorted trigonal planar geometry to one Fe(2), one C(4), and one N(5) atom. There are four 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 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(4) atom. Linkers: 18 c1nncn1-n1cnnc1. Metal clusters: 6 [Fe]. The MOF has largest included sphere 5.15 A, density 1.25 g/cm3, surface area 4032.60 m2/g, accessible volume 0.36 cm3/g