ZnC9N3H6O2 crystallizes in the orthorhombic Pca2_1 space group. The structure consists of a ZnC9N3H6O2 framework. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a tetrahedral geometry to one N(1), one N(2), one N(4), and one O(3) atom. The Zn(1)-N(1) bond length is 2.06 Å. The Zn(1)-N(2) bond length is 1.97 Å. The Zn(1)-N(4) bond length is 1.99 Å. The Zn(1)-O(3) bond length is 1.97 Å. In the second Zn site, Zn(2) is bonded in a tetrahedral geometry to one N(3), one N(5), one N(6), and one O(2) atom. The Zn(2)-N(3) bond length is 1.99 Å. The Zn(2)-N(5) bond length is 1.97 Å. The Zn(2)-N(6) bond length is 2.04 Å. The Zn(2)-O(2) bond length is 1.97 Å. There are eighteen inequivalent C sites. In the first C site, C(1) is bonded in a distorted bent 120 degrees geometry to one N(1) and one H(12) atom. The C(1)-N(1) bond length is 1.35 Å. The C(1)-H(12) bond length is 1.09 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(18), one C(4), and one H(10) atom. The C(2)-C(18) bond length is 1.39 Å. The C(2)-C(4) bond length is 1.41 Å. The C(2)-H(10) bond length is 1.09 Å. In the third C site, C(3) is bonded in a distorted single-bond geometry to one C(4) and one H(11) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-H(11) bond length is 1.09 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one C(15), one C(2), and one C(3) atom. The C(4)-C(15) bond length is 1.47 Å. In the fifth C site, C(5) is bonded in a distorted bent 120 degrees geometry to one C(6), one N(3), and one H(1) atom. The C(5)-C(6) bond length is 1.40 Å. The C(5)-N(3) bond length is 1.34 Å. The C(5)-H(1) bond length is 1.09 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one C(5), one C(7), and one C(8) atom. The C(6)-C(7) bond length is 1.40 Å. The C(6)-C(8) bond length is 1.47 Å. In the seventh C site, C(7) is bonded in a distorted bent 120 degrees geometry to one C(6), one N(2), and one H(2) atom. The C(7)-N(2) bond length is 1.34 Å. The C(7)-H(2) bond length is 1.09 Å. In the eighth C site, C(8) is bonded in a distorted bent 120 degrees geometry to one C(6), one O(1), and one O(2) atom. The C(8)-O(1) bond length is 1.25 Å. The C(8)-O(2) bond length is 1.31 Å. In the ninth C site, C(9) is bonded in a distorted bent 120 degrees geometry to one C(10), one N(5), and one H(3) atom. The C(9)-C(10) bond length is 1.40 Å. The C(9)-N(5) bond length is 1.34 Å. The C(9)-H(3) bond length is 1.09 Å. In the tenth C site, C(10) is bonded in a trigonal planar geometry to one C(11), one C(12), and one C(9) atom. The C(10)-C(11) bond length is 1.40 Å. The C(10)-C(12) bond length is 1.47 Å. In the eleventh C site, C(11) is bonded in a distorted bent 120 degrees geometry to one C(10), one N(4), and one H(4) atom. The C(11)-N(4) bond length is 1.34 Å. The C(11)-H(4) bond length is 1.09 Å. In the twelfth C site, C(12) is bonded in a distorted bent 120 degrees geometry to one C(10), one O(3), and one O(4) atom. The C(12)-O(3) bond length is 1.32 Å. The C(12)-O(4) bond length is 1.25 Å. In the thirteenth C site, C(13) is bonded in a distorted trigonal planar geometry to one C(14), one N(6), and one H(5) atom. The C(13)-C(14) bond length is 1.39 Å. The C(13)-N(6) bond length is 1.35 Å. The C(13)-H(5) bond length is 1.09 Å. In the fourteenth C site, C(14) is bonded in a distorted single-bond geometry to one C(13), one C(15), and one H(6) atom. The C(14)-C(15) bond length is 1.40 Å. The C(14)-H(6) bond length is 1.09 Å. In the fifteenth C site, C(15) is bonded in a trigonal planar geometry to one C(14), one C(16), and one C(4) atom. The C(15)-C(16) bond length is 1.40 Å. In the sixteenth C site, C(16) is bonded in a distorted single-bond geometry to one C(15), one C(17), and one H(7) atom. The C(16)-C(17) bond length is 1.39 Å. The C(16)-H(7) bond length is 1.09 Å. In the seventeenth C site, C(17) is bonded in a distorted trigonal planar geometry to one C(16), one N(6), and one H(8) atom. The C(17)-N(6) bond length is 1.35 Å. The C(17)-H(8) bond length is 1.09 Å. In the eighteenth C site, C(18) is bonded in a distorted trigonal planar geometry to one C(2), one N(1), and one H(9) atom. The C(18)-N(1) bond length is 1.35 Å. The C(18)-H(9) bond length is 1.09 Å. There are six inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Zn(1), one C(1), and one C(18) atom. In the second N site, N(2) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(7), and one N(3) atom. The N(2)-N(3) bond length is 1.37 Å. In the third N site, N(3) is bonded in a distorted trigonal planar geometry to one Zn(2), one C(5), and one N(2) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one Zn(1), one C(11), and one N(5) atom. The N(4)-N(5) bond length is 1.37 Å. In the fifth N site, N(5) is bonded in a distorted trigonal planar geometry to one Zn(2), one C(9), and one N(4) atom. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Zn(2), one C(13), and one C(17) atom. There are twelve 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(7) atom. In the third H site, H(3) is bonded in a single-bond geometry to one C(9) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(11) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one C(13) atom. In the sixth H site, H(6) is bonded in a single-bond geometry to one C(14) atom. In the seventh H site, H(7) is bonded in a single-bond geometry to one C(16) atom. In the eighth H site, H(8) is bonded in a single-bond geometry to one C(17) atom. In the ninth H site, H(9) is bonded in a single-bond geometry to one C(18) atom. In the tenth H site, H(10) is bonded in a single-bond geometry to one C(2) atom. In the eleventh H site, H(11) is bonded in a single-bond geometry to one C(3) atom. In the twelfth H site, H(12) is bonded in a single-bond geometry to one C(1) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one C(8) atom. In the second O site, O(2) is bonded in a water-like geometry to one Zn(2) and one C(8) atom. In the third O site, O(3) is bonded in a water-like geometry to one Zn(1) and one C(12) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(12) atom. Linkers: 4 [O]C(=O)C1=C[N]N=C1 ,2 [O]C(=O)[C]1C=NN=C1 ,4 c1cc(-c2ccncc2)ccn1 ,2 [O]C(=O)C1=CN=N[CH]1. Metal clusters: 4 O=[C]O[Zn]1[N][N][Zn](O[C]=O)[N][N]1. The MOF has largest included sphere 3.02 A, density 1.65 g/cm3, surface area 4334.62 m2/g, accessible volume 0.19 cm3/g