Fe3C16P4H22(NO10)2 crystallizes in the triclinic P1 space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(15), one O(18), one O(5), and one O(7) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one P(1)CO3 tetrahedra,  a cornercorner with one P(3)CO3 tetrahedra, and  a cornercorner with one P(4)CO3 tetrahedra. The Fe(1)-O(10) bond length is 1.95 Å. The Fe(1)-O(15) bond length is 2.05 Å. The Fe(1)-O(18) bond length is 2.17 Å. The Fe(1)-O(5) bond length is 2.05 Å. The Fe(1)-O(7) bond length is 2.10 Å. In the second Fe site, Fe(2) is bonded to one O(16), one O(17), one O(6), one O(8), and one O(9) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one P(2)CO3 tetrahedra,  a cornercorner with one P(3)CO3 tetrahedra, and  a cornercorner with one P(4)CO3 tetrahedra. The Fe(2)-O(16) bond length is 2.05 Å. The Fe(2)-O(17) bond length is 2.17 Å. The Fe(2)-O(6) bond length is 2.05 Å. The Fe(2)-O(8) bond length is 2.11 Å. The Fe(2)-O(9) bond length is 1.95 Å. In the third Fe site, Fe(3) is bonded to one O(11), one O(12), one O(19), one O(20), one O(3), and one O(4) atom to form FeO6 octahedra that share  a cornercorner with one P(1)CO3 tetrahedra,  a cornercorner with one P(2)CO3 tetrahedra,  a cornercorner with one P(3)CO3 tetrahedra, and  a cornercorner with one P(4)CO3 tetrahedra. The Fe(3)-O(11) bond length is 2.03 Å. The Fe(3)-O(12) bond length is 2.03 Å. The Fe(3)-O(19) bond length is 2.17 Å. The Fe(3)-O(20) bond length is 2.17 Å. The Fe(3)-O(3) bond length is 2.11 Å. The Fe(3)-O(4) bond length is 2.11 Å. There are fourteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted tetrahedral geometry to one C(3), one P(1), one P(3), and one O(13) atom. The C(1)-C(3) bond length is 1.55 Å. The C(1)-P(1) bond length is 1.87 Å. The C(1)-P(3) bond length is 1.86 Å. The C(1)-O(13) bond length is 1.43 Å. In the second C site, C(2) is bonded in a distorted tetrahedral geometry to one C(4), one P(2), one P(4), and one O(14) atom. The C(2)-C(4) bond length is 1.55 Å. The C(2)-P(2) bond length is 1.87 Å. The C(2)-P(4) bond length is 1.86 Å. The C(2)-O(14) bond length is 1.43 Å. In the third C site, C(3) is bonded in a distorted water-like geometry to one C(1); one C(5,6); one H(11,12); and one H(13,14) atom. The C(3)-C(5,6) bond length is 1.50 Å. The C(3)-H(11,12) bond length is 1.10 Å. The C(3)-H(13,14) bond length is 1.10 Å. In the fourth C site, C(4) is bonded in a distorted water-like geometry to one C(2); one C(5,6); one H(11,12); and one H(13,14) atom. The C(4)-C(5,6) bond length is 1.50 Å. The C(4)-H(11,12) bond length is 1.10 Å. The C(4)-H(13,14) bond length is 1.10 Å. In the fifth C site, C(5,6) is bonded in a trigonal planar geometry to one C(13), one C(3), and one C(7) atom. The C(5,6)-C(13) bond length is 1.39 Å. The C(5,6)-C(7) bond length is 1.41 Å. In the sixth C site, C(7) is bonded in a distorted single-bond geometry to one C(5,6); one C(9,10); and one H(15,16) atom. The C(7)-C(9,10) bond length is 1.40 Å. The C(7)-H(15,16) bond length is 1.09 Å. In the seventh C site, C(8) is bonded in a distorted single-bond geometry to one C(5,6); one C(9,10); and one H(15,16) atom. The C(8)-C(5,6) bond length is 1.41 Å. The C(8)-C(9,10) bond length is 1.40 Å. The C(8)-H(15,16) bond length is 1.09 Å. In the eighth C site, C(9,10) is bonded in a distorted trigonal planar geometry to one C(11), one C(7), and one H(17) atom. The C(9,10)-C(11) bond length is 1.39 Å. The C(9,10)-H(17) bond length is 1.09 Å. In the ninth C site, C(11) is bonded in a distorted trigonal planar geometry to one C(9,10); one N(1,2); and one H(19,20) atom. The C(11)-N(1,2) bond length is 1.35 Å. The C(11)-H(19,20) bond length is 1.09 Å. In the tenth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(9,10); one N(1,2); and one H(19,20) atom. The C(12)-C(9,10) bond length is 1.39 Å. The C(12)-N(1,2) bond length is 1.35 Å. The C(12)-H(19,20) bond length is 1.09 Å. In the eleventh C site, C(13) is bonded in a distorted trigonal planar geometry to one C(5,6); one N(1,2); and one H(21,22) atom. The C(13)-N(1,2) bond length is 1.35 Å. The C(13)-H(21,22) bond length is 1.09 Å. In the twelfth C site, C(14) is bonded in a distorted trigonal planar geometry to one C(5,6); one N(1,2); and one H(21,22) atom. The C(14)-C(5,6) bond length is 1.39 Å. The C(14)-N(1,2) bond length is 1.35 Å. The C(14)-H(21,22) bond length is 1.09 Å. In the thirteenth C site, C(15) is bonded in a distorted bent 120 degrees geometry to one O(15) and one O(17) atom. The C(15)-O(15) bond length is 1.29 Å. The C(15)-O(17) bond length is 1.26 Å. In the fourteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one O(16) and one O(18) atom. The C(16)-O(16) bond length is 1.29 Å. The C(16)-O(18) bond length is 1.26 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one C(1), one O(1), one O(3), and one O(5) atom to form PCO3 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one P(3)CO3 tetrahedra, and  a cornercorner with one Fe(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 42°. The P(1)-O(1) bond length is 1.58 Å. The P(1)-O(3) bond length is 1.51 Å. The P(1)-O(5) bond length is 1.55 Å. In the second P site, P(2) is bonded to one C(2), one O(2), one O(4), and one O(6) atom to form PCO3 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one P(4)CO3 tetrahedra, and  a cornercorner with one Fe(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 42°. The P(2)-O(2) bond length is 1.58 Å. The P(2)-O(4) bond length is 1.51 Å. The P(2)-O(6) bond length is 1.55 Å. In the third P site, P(3) is bonded to one C(1), one O(11), one O(7), and one O(9) atom to form PCO3 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one P(1)CO3 tetrahedra,  a cornercorner with one Fe(1)O5 trigonal bipyramid, and  a cornercorner with one Fe(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 52°. The P(3)-O(11) bond length is 1.53 Å. The P(3)-O(7) bond length is 1.54 Å. The P(3)-O(9) bond length is 1.56 Å. In the fourth P site, P(4) is bonded to one C(2), one O(10), one O(12), and one O(8) atom to form PCO3 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one P(2)CO3 tetrahedra,  a cornercorner with one Fe(1)O5 trigonal bipyramid, and  a cornercorner with one Fe(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 52°. The P(4)-O(10) bond length is 1.56 Å. The P(4)-O(12) bond length is 1.53 Å. The P(4)-O(8) bond length is 1.54 Å. N(1,2) is bonded in a trigonal planar geometry to one C(11), one C(13), and one H(9) atom. The N(1,2)-H(9) bond length is 1.04 Å. There are seventeen inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one O(1) and one O(6) atom. The H(1)-O(1) bond length is 1.03 Å. The H(1)-O(6) bond length is 1.53 Å. In the second H site, H(2) is bonded in a linear geometry to one O(2) and one O(5) atom. The H(2)-O(2) bond length is 1.03 Å. The H(2)-O(5) bond length is 1.53 Å. In the third H site, H(3) is bonded in a single-bond geometry to one O(13) and one O(8) atom. The H(3)-O(13) bond length is 1.00 Å. The H(3)-O(8) bond length is 1.69 Å. In the fourth H site, H(4) is bonded in a single-bond geometry to one O(14) and one O(7) atom. The H(4)-O(14) bond length is 1.00 Å. The H(4)-O(7) bond length is 1.69 Å. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(19) atom. The H(5)-O(19) bond length is 0.97 Å. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(20) atom. The H(6)-O(20) bond length is 0.97 Å. In the seventh H site, H(7) is bonded in a distorted linear geometry to one O(15) and one O(19) atom. The H(7)-O(15) bond length is 1.63 Å. The H(7)-O(19) bond length is 1.00 Å. In the eighth H site, H(8) is bonded in a distorted linear geometry to one O(16) and one O(20) atom. The H(8)-O(16) bond length is 1.62 Å. The H(8)-O(20) bond length is 1.00 Å. In the ninth H site, H(9) is bonded in a single-bond geometry to one N(1,2) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one N(1,2) atom. The H(10)-N(1,2) bond length is 1.04 Å. In the eleventh H site, H(11,12) is bonded in a single-bond geometry to one C(3) atom. In the twelfth H site, H(13,14) is bonded in a single-bond geometry to one C(3) atom. In the thirteenth H site, H(15,16) is bonded in a single-bond geometry to one C(7) atom. In the fourteenth H site, H(17) is bonded in a single-bond geometry to one C(9,10) atom. In the fifteenth H site, H(18) is bonded in a single-bond geometry to one C(9,10) atom. The H(18)-C(9,10) bond length is 1.09 Å. In the sixteenth H site, H(19,20) is bonded in a single-bond geometry to one C(11) atom. In the seventeenth H site, H(21,22) is bonded in a single-bond geometry to one C(13) atom. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one P(1) and one H(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one P(2) and one H(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Fe(3) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Fe(3) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one P(1), and one H(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(2), one P(2), and one H(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Fe(1), one P(3), and one H(4) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Fe(2), one P(4), and one H(3) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Fe(2) and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(4) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Fe(3) and one P(3) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Fe(3) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a water-like geometry to one C(1) and one H(3) atom. In the fourteenth O site, O(14) is bonded in a water-like geometry to one C(2) and one H(4) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Fe(1), one C(15), and one H(7) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Fe(2), one C(16), and one H(8) atom. In the seventeenth O site, O(17) is bonded in a water-like geometry to one Fe(2) and one C(15) atom. In the eighteenth O site, O(18) is bonded in a water-like geometry to one Fe(1) and one C(16) atom. In the nineteenth O site, O(19) is bonded in a distorted water-like geometry to one Fe(3), one H(5), and one H(7) atom. In the twentieth O site, O(20) is bonded in a distorted water-like geometry to one Fe(3), one H(6), and one H(8) atom. Linkers: 2 [O]P([O])(=O)C(O)(CC1=CN[CH]C=C1)P([O])(=O)O ,1 [O]C(=O)C([O])=O. Metal clusters: 3 [Fe]. The MOF has largest included sphere 2.06 A, density 2.11 g/cm3, surface area 3055.05 m2/g, accessible volume 0.09 cm3/g