Rb3C6N7H6O6 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 11-coordinate geometry to one N(2), one N(3), one N(7), one H(4), one H(5), one H(6), one O(1), one O(3), one O(4), one O(5), and one O(6) atom. The Rb(1)-N(2) bond length is 2.96 Å. The Rb(1)-N(3) bond length is 3.26 Å. The Rb(1)-N(7) bond length is 3.28 Å. The Rb(1)-H(4) bond length is 2.94 Å. The Rb(1)-H(5) bond length is 2.89 Å. The Rb(1)-H(6) bond length is 3.00 Å. The Rb(1)-O(1) bond length is 2.86 Å. The Rb(1)-O(3) bond length is 2.87 Å. The Rb(1)-O(4) bond length is 3.01 Å. The Rb(1)-O(5) bond length is 2.97 Å. The Rb(1)-O(6) bond length is 2.95 Å. In the second Rb site, Rb(2) is bonded in a 4-coordinate geometry to one O(2), one O(3), and two equivalent O(1) atoms. The Rb(2)-O(2) bond length is 3.06 Å. The Rb(2)-O(3) bond length is 2.99 Å. There is one shorter (2.84 Å) and one longer (2.95 Å) Rb(2)-O(1) bond length. In the third Rb site, Rb(3) is bonded in a 10-coordinate geometry to two equivalent N(6), one H(2), one O(4), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. There is one shorter (2.99 Å) and one longer (3.21 Å) Rb(3)-N(6) bond length. The Rb(3)-H(2) bond length is 2.98 Å. The Rb(3)-O(4) bond length is 3.10 Å. There is one shorter (3.00 Å) and one longer (3.13 Å) Rb(3)-O(2) bond length. There is one shorter (2.93 Å) and one longer (3.12 Å) Rb(3)-O(3) bond length. There is one shorter (3.01 Å) and one longer (3.06 Å) Rb(3)-O(5) bond length. There are six inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one N(1), one N(2), and one N(7) atom. The C(1)-N(1) bond length is 1.41 Å. The C(1)-N(2) bond length is 1.33 Å. The C(1)-N(7) bond length is 1.33 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one N(2), one N(3), and one O(1) atom. The C(2)-N(2) bond length is 1.37 Å. The C(2)-N(3) bond length is 1.39 Å. The C(2)-O(1) bond length is 1.26 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one N(1), one N(3), and one N(4) atom. The C(3)-N(1) bond length is 1.41 Å. The C(3)-N(3) bond length is 1.33 Å. The C(3)-N(4) bond length is 1.33 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one N(4), one N(5), and one O(2) atom. The C(4)-N(4) bond length is 1.38 Å. The C(4)-N(5) bond length is 1.37 Å. The C(4)-O(2) bond length is 1.27 Å. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one N(1), one N(5), and one N(6) atom. The C(5)-N(1) bond length is 1.40 Å. The C(5)-N(5) bond length is 1.34 Å. The C(5)-N(6) bond length is 1.33 Å. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one N(6), one N(7), and one O(3) atom. The C(6)-N(6) bond length is 1.38 Å. The C(6)-N(7) bond length is 1.38 Å. The C(6)-O(3) bond length is 1.27 Å. There are seven inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one C(1), one C(3), and one C(5) atom. In the second N site, N(2) is bonded in a distorted bent 120 degrees geometry to one Rb(1), one C(1), and one C(2) atom. In the third N site, N(3) is bonded in a bent 120 degrees geometry to one Rb(1), one C(2), and one C(3) atom. In the fourth N site, N(4) is bonded in a distorted trigonal planar geometry to one C(3), one C(4), and one H(3) atom. The N(4)-H(3) bond length is 1.77 Å. In the fifth N site, N(5) is bonded in a distorted bent 120 degrees geometry to one C(4) and one C(5) atom. In the sixth N site, N(6) is bonded in a distorted bent 120 degrees geometry to two equivalent Rb(3), one C(5), and one C(6) atom. In the seventh N site, N(7) is bonded in a bent 120 degrees geometry to one Rb(1), one C(1), and one C(6) atom. There are six inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(4) atom. The H(1)-O(4) bond length is 1.00 Å. In the second H site, H(2) is bonded in a single-bond geometry to one Rb(3) and one O(4) atom. The H(2)-O(4) bond length is 0.99 Å. In the third H site, H(3) is bonded in a single-bond geometry to one N(4) and one O(5) atom. The H(3)-O(5) bond length is 1.01 Å. In the fourth H site, H(4) is bonded in a single-bond geometry to one Rb(1) and one O(5) atom. The H(4)-O(5) bond length is 0.99 Å. In the fifth H site, H(5) is bonded in a single-bond geometry to one Rb(1) and one O(6) atom. The H(5)-O(6) bond length is 0.98 Å. In the sixth H site, H(6) is bonded in a single-bond geometry to one Rb(1) and one O(6) atom. The H(6)-O(6) bond length is 1.00 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Rb(1), two equivalent Rb(2), and one C(2) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Rb(2), two equivalent Rb(3), and one C(4) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Rb(1), one Rb(2), two equivalent Rb(3), and one C(6) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one Rb(1), one Rb(3), one H(1), and one H(2) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one Rb(1), two equivalent Rb(3), one H(3), and one H(4) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one Rb(1), one H(5), and one H(6) atom. Linkers: 4 O=C1[N]C2=NC(=O)[N]c3nc(=O)nc(n32)[N]1. Metal clusters: 12 [Rb]. The MOF has largest included sphere 1.60 A, density 2.59 g/cm3, surface area 2304.68 m2/g, accessible volume 0.06 cm3/g