Fe3C12H14(NO4)4 crystallizes in the triclinic P1 space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one N(1), one O(1), one O(10), one O(11), one O(13), and one O(7) atom to form corner-sharing FeNO5 octahedra. The corner-sharing octahedral tilt angles are 57°. The Fe(1)-N(1) bond length is 2.06 Å. The Fe(1)-O(1) bond length is 2.08 Å. The Fe(1)-O(10) bond length is 2.00 Å. The Fe(1)-O(11) bond length is 2.11 Å. The Fe(1)-O(13) bond length is 2.27 Å. The Fe(1)-O(7) bond length is 2.10 Å. In the second Fe site, Fe(2) is bonded to one N(2), one O(12), one O(14), one O(2), one O(8), and one O(9) atom to form corner-sharing FeNO5 octahedra. The corner-sharing octahedral tilt angles are 56°. The Fe(2)-N(2) bond length is 1.92 Å. The Fe(2)-O(12) bond length is 2.02 Å. The Fe(2)-O(14) bond length is 2.12 Å. The Fe(2)-O(2) bond length is 1.97 Å. The Fe(2)-O(8) bond length is 2.13 Å. The Fe(2)-O(9) bond length is 1.99 Å. In the third Fe site, Fe(3) is bonded to one N(3), one N(4), one O(15), one O(16), one O(7), and one O(8) atom to form corner-sharing FeN2O4 octahedra. The corner-sharing octahedral tilt angles range from 56-57°. The Fe(3)-N(3) bond length is 1.96 Å. The Fe(3)-N(4) bond length is 1.99 Å. The Fe(3)-O(15) bond length is 2.02 Å. The Fe(3)-O(16) bond length is 2.00 Å. The Fe(3)-O(7) bond length is 2.12 Å. The Fe(3)-O(8) bond length is 2.16 Å. There are twelve inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one C(3), one O(1), and one O(3) atom. The C(1)-C(3) bond length is 1.48 Å. The C(1)-O(1) bond length is 1.29 Å. The C(1)-O(3) bond length is 1.27 Å. In the second C site, C(2) is bonded in a distorted bent 120 degrees geometry to one C(4), one O(2), and one O(4) atom. The C(2)-C(4) bond length is 1.47 Å. The C(2)-O(2) bond length is 1.30 Å. The C(2)-O(4) bond length is 1.27 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(1), one C(5), and one N(1) atom. The C(3)-C(5) bond length is 1.38 Å. The C(3)-N(1) bond length is 1.35 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(2), one C(6), and one N(2) atom. The C(4)-C(6) bond length is 1.38 Å. The C(4)-N(2) bond length is 1.36 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(3), one C(7), and one H(1) atom. The C(5)-C(7) bond length is 1.39 Å. The C(5)-H(1) bond length is 1.09 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(4), one C(8), and one H(2) atom. The C(6)-C(8) bond length is 1.39 Å. The C(6)-H(2) bond length is 1.09 Å. In the seventh C site, C(7) is bonded in a distorted trigonal planar geometry to one C(5), one C(9), and one N(3) atom. The C(7)-C(9) bond length is 1.47 Å. The C(7)-N(3) bond length is 1.37 Å. In the eighth C site, C(8) is bonded in a distorted trigonal planar geometry to one C(10), one C(6), and one N(4) atom. The C(8)-C(10) bond length is 1.48 Å. The C(8)-N(4) bond length is 1.37 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(7), one O(5), and one O(7) atom. The C(9)-O(5) bond length is 1.26 Å. The C(9)-O(7) bond length is 1.30 Å. In the tenth C site, C(10) is bonded in a distorted bent 120 degrees geometry to one C(8), one O(6), and one O(8) atom. The C(10)-O(6) bond length is 1.26 Å. The C(10)-O(8) bond length is 1.30 Å. In the eleventh C site, C(11) is bonded in a trigonal planar geometry to one N(1), one N(3), and one O(9) atom. The C(11)-N(1) bond length is 1.37 Å. The C(11)-N(3) bond length is 1.38 Å. The C(11)-O(9) bond length is 1.28 Å. In the twelfth C site, C(12) is bonded in a trigonal planar geometry to one N(2), one N(4), and one O(10) atom. The C(12)-N(2) bond length is 1.38 Å. The C(12)-N(4) bond length is 1.38 Å. The C(12)-O(10) bond length is 1.27 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Fe(1), one C(11), and one C(3) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Fe(2), one C(12), and one C(4) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one Fe(3), one C(11), and one C(7) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Fe(3), one C(12), and one C(8) atom. There are fourteen inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one C(5) atom. In the second H site, H(2) is bonded in a single-bond geometry to one C(6) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to one O(11) and one O(6) atom. The H(3)-O(11) bond length is 0.99 Å. The H(3)-O(6) bond length is 1.70 Å. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(12) and one O(5) atom. The H(4)-O(12) bond length is 0.99 Å. The H(4)-O(5) bond length is 1.74 Å. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(11) atom. The H(5)-O(11) bond length is 0.99 Å. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(12) atom. The H(6)-O(12) bond length is 0.99 Å. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(13) and one O(6) atom. The H(7)-O(13) bond length is 1.00 Å. The H(7)-O(6) bond length is 1.70 Å. In the eighth H site, H(8) is bonded in a distorted single-bond geometry to one O(14) and one O(5) atom. The H(8)-O(14) bond length is 1.01 Å. The H(8)-O(5) bond length is 1.66 Å. In the ninth H site, H(9) is bonded in a single-bond geometry to one O(13) atom. The H(9)-O(13) bond length is 0.98 Å. In the tenth H site, H(10) is bonded in a single-bond geometry to one O(14) atom. The H(10)-O(14) bond length is 0.98 Å. In the eleventh H site, H(11) is bonded in a single-bond geometry to one O(15) atom. The H(11)-O(15) bond length is 0.99 Å. In the twelfth H site, H(12) is bonded in a single-bond geometry to one O(16) atom. The H(12)-O(16) bond length is 0.99 Å. In the thirteenth H site, H(13) is bonded in a distorted linear geometry to one O(15) and one O(3) atom. The H(13)-O(15) bond length is 1.01 Å. The H(13)-O(3) bond length is 1.61 Å. In the fourteenth H site, H(14) is bonded in a linear geometry to one O(16) and one O(4) atom. The H(14)-O(16) bond length is 1.01 Å. The H(14)-O(4) bond length is 1.59 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Fe(2) and one C(2) atom. In the third O site, O(3) is bonded in a distorted water-like geometry to one C(1) and one H(13) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one C(2) and one H(14) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one C(9), one H(4), and one H(8) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one C(10), one H(3), and one H(7) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(1), one Fe(3), and one C(9) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one C(10) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one C(11) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one C(12) atom. In the eleventh O site, O(11) is bonded in a distorted water-like geometry to one Fe(1), one H(3), and one H(5) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one Fe(2), one H(4), and one H(6) atom. In the thirteenth O site, O(13) is bonded in a distorted water-like geometry to one Fe(1), one H(7), and one H(9) atom. In the fourteenth O site, O(14) is bonded in a distorted water-like geometry to one Fe(2), one H(10), and one H(8) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal non-coplanar geometry to one Fe(3), one H(11), and one H(13) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal non-coplanar geometry to one Fe(3), one H(12), and one H(14) atom. Linkers: 2 [O]C(=O)C1=NC(=O)N=C(C([O])=O)[CH]1. Metal clusters: 3 [Fe]. The MOF has largest included sphere 2.47 A, density 2.26 g/cm3, surface area 2531.89 m2/g, accessible volume 0.08 cm3/g