TiC2PN2H9O5 crystallizes in the monoclinic P2_1/c space group. Ti(1) is bonded to one N(1), one O(1), one O(4), one O(5), and two equivalent O(2) atoms to form distorted TiNO5 octahedra that share corners with two equivalent Ti(1)NO5 octahedra and corners with three equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. The Ti(1)-N(1) bond length is 2.23 Å. The Ti(1)-O(1) bond length is 1.99 Å. The Ti(1)-O(4) bond length is 1.98 Å. The Ti(1)-O(5) bond length is 1.97 Å. There is one shorter (1.75 Å) and one longer (2.08 Å) Ti(1)-O(2) bond length. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal non-coplanar geometry to one N(2), one H(6), and one H(7) atom. The C(1)-N(2) bond length is 1.49 Å. The C(1)-H(6) bond length is 1.10 Å. The C(1)-H(7) bond length is 1.10 Å. In the second C site, C(2) is bonded in a distorted trigonal non-coplanar geometry to one N(1), one H(8), and one H(9) atom. The C(2)-N(1) bond length is 1.47 Å. The C(2)-H(8) bond length is 1.10 Å. The C(2)-H(9) bond length is 1.10 Å. P(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with three equivalent Ti(1)NO5 octahedra. The corner-sharing octahedral tilt angles range from 35-44°. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.55 Å. The P(1)-O(4) bond length is 1.55 Å. The P(1)-O(5) bond length is 1.55 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 4-coordinate geometry to one Ti(1), one C(2), one H(1), and one H(2) atom. The N(1)-H(1) bond length is 1.03 Å. The N(1)-H(2) bond length is 1.03 Å. In the second N site, N(2) is bonded in a tetrahedral geometry to one C(1), one H(3), one H(4), and one H(5) atom. The N(2)-H(3) bond length is 1.05 Å. The N(2)-H(4) bond length is 1.06 Å. The N(2)-H(5) bond length is 1.04 Å. There are nine inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one N(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one N(1) atom. In the third H site, H(3) is bonded in a single-bond geometry to one N(2) and one O(3) atom. The H(3)-O(3) bond length is 1.77 Å. In the fourth H site, H(4) is bonded in a distorted single-bond geometry to one N(2) and one O(3) atom. The H(4)-O(3) bond length is 1.68 Å. In the fifth H site, H(5) is bonded in a single-bond geometry to one N(2) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(1) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(1) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(2) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(2) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one P(1), one H(3), and one H(4) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Ti(1) and one P(1) atom. Linkers: 2 NCC[NH3] ,4 [O]P([O])([O])=O. Metal clusters: 4 [Ti]. The MOF has largest included sphere 1.51 A, density 2.22 g/cm3, surface area 2894.10 m2/g, accessible volume 0.04 cm3/g