FeC8PN3H8O4 crystallizes in the monoclinic P2_1/c space group. Fe(1) is bonded to one N(1), one N(2), one O(1), one O(2), and one O(3) atom to form FeN2O3 trigonal bipyramids that share corners with two equivalent P(1)CO3 tetrahedra. The Fe(1)-N(1) bond length is 2.16 Å. The Fe(1)-N(2) bond length is 2.16 Å. The Fe(1)-O(1) bond length is 1.96 Å. The Fe(1)-O(2) bond length is 2.04 Å. The Fe(1)-O(3) bond length is 2.05 Å. There are eight inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one C(2), one C(6), and one P(1) atom. The C(1)-C(2) bond length is 1.40 Å. The C(1)-C(6) bond length is 1.40 Å. The C(1)-P(1) bond length is 1.82 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(1) atom. The C(2)-C(3) bond length is 1.39 Å. The C(2)-H(1) bond length is 1.09 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(2), one C(4), and one H(2) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-H(2) bond length is 1.09 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(3), one C(5), and one N(3) atom. The C(4)-C(5) bond length is 1.40 Å. The C(4)-N(3) bond length is 1.42 Å. In the fifth C site, C(5) is bonded in a distorted single-bond geometry to one C(4) and one H(3) atom. The C(5)-H(3) bond length is 1.09 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(1) and one H(4) atom. The C(6)-H(4) bond length is 1.09 Å. In the seventh C site, C(7) is bonded in a trigonal planar geometry to one N(2), one N(3), and one H(5) atom. The C(7)-N(2) bond length is 1.32 Å. The C(7)-N(3) bond length is 1.37 Å. The C(7)-H(5) bond length is 1.09 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one N(1), one N(3), and one H(6) atom. The C(8)-N(1) bond length is 1.32 Å. The C(8)-N(3) bond length is 1.37 Å. The C(8)-H(6) bond length is 1.08 Å. P(1) is bonded to one C(1), one O(1), one O(2), and one O(4) atom to form PCO3 tetrahedra that share corners with two equivalent Fe(1)N2O3 trigonal bipyramids. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(2) bond length is 1.55 Å. The P(1)-O(4) bond length is 1.52 Å. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one C(8), 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 3-coordinate geometry to one Fe(1), one C(7), and one N(1) atom. In the third N site, N(3) is bonded in a trigonal planar geometry to one C(4), one C(7), and one C(8) atom. There are eight 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(5) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(6) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(7) 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 O(2) and one O(3) atom. The H(7)-O(2) bond length is 1.72 Å. The H(7)-O(3) bond length is 0.99 Å. In the eighth H site, H(8) is bonded in a linear geometry to one O(3) and one O(4) atom. The H(8)-O(3) bond length is 1.02 Å. The H(8)-O(4) bond length is 1.59 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(1), one P(1), and one H(7) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one H(7), and one H(8) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one P(1) and one H(8) atom. Linkers: 4 [O]P([O])(=O)c1ccc(-n2cnnc2)cc1. Metal clusters: 4 [Fe]. The MOF has largest included sphere 1.67 A, density 2.05 g/cm3, surface area 3269.84 m2/g, accessible volume 0.04 cm3/g