BaC4N8H14O5 is alpha structured and crystallizes in the orthorhombic Pnnm space group. The structure is zero-dimensional and consists of two BaC4N8H14O5 clusters. Ba(1) is bonded in a 9-coordinate geometry to one N(1), one N(5), one N(6), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. The Ba(1)-N(1) bond length is 2.97 Å. The Ba(1)-N(5) bond length is 3.00 Å. The Ba(1)-N(6) bond length is 3.01 Å. Both Ba(1)-O(1) bond lengths are 2.76 Å. Both Ba(1)-O(2) bond lengths are 2.89 Å. Both Ba(1)-O(3) bond lengths are 2.76 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one C(2), one N(1), and one N(4) atom. The C(1)-C(2) bond length is 1.49 Å. The C(1)-N(1) bond length is 1.35 Å. The C(1)-N(4) bond length is 1.35 Å. In the second C site, C(2) is bonded in a distorted water-like geometry to one C(1) and two equivalent H(3) atoms. Both C(2)-H(3) bond lengths are 1.10 Å. In the third C site, C(3) is bonded in a distorted water-like geometry to one C(4) and two equivalent H(4) atoms. The C(3)-C(4) bond length is 1.49 Å. Both C(3)-H(4) bond lengths are 1.10 Å. In the fourth C site, C(4) is bonded in a distorted trigonal planar geometry to one C(3), one N(5), and one N(8) atom. The C(4)-N(5) bond length is 1.35 Å. The C(4)-N(8) bond length is 1.35 Å. There are eight inequivalent N sites. In the first N site, N(1) is bonded in a distorted single-bond geometry to one Ba(1), one C(1), and one N(2) atom. The N(1)-N(2) bond length is 1.34 Å. In the second N site, N(2) is bonded in a water-like geometry to one N(1) and one N(3) atom. The N(2)-N(3) bond length is 1.32 Å. In the third N site, N(3) is bonded in a distorted water-like geometry to one N(2) and one N(4) atom. The N(3)-N(4) bond length is 1.35 Å. In the fourth N site, N(4) is bonded in a distorted single-bond geometry to one C(1) and one N(3) atom. In the fifth N site, N(5) is bonded in a distorted single-bond geometry to one Ba(1), one C(4), and one N(6) atom. The N(5)-N(6) bond length is 1.34 Å. In the sixth N site, N(6) is bonded in a trigonal planar geometry to one Ba(1), one N(5), and one N(7) atom. The N(6)-N(7) bond length is 1.32 Å. In the seventh N site, N(7) is bonded in a water-like geometry to one N(6) and one N(8) atom. The N(7)-N(8) bond length is 1.35 Å. In the eighth N site, N(8) is bonded in a distorted single-bond geometry to one C(4) and one N(7) atom. There are seven inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. The H(1)-O(1) bond length is 0.98 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) atom. The H(2)-O(1) bond length is 0.99 Å. In the third H site, H(3) is bonded in a single-bond geometry to one C(2) atom. In the fourth H site, H(4) is bonded in a single-bond geometry to one C(3) atom. In the fifth H site, H(5) is bonded in a single-bond geometry to one O(3) atom. The H(5)-O(3) bond length is 0.99 Å. In the sixth H site, H(6) is bonded in a single-bond geometry to one O(3) atom. The H(6)-O(3) bond length is 0.99 Å. In the seventh H site, H(7) is bonded in a single-bond geometry to one O(2) atom. The H(7)-O(2) bond length is 0.99 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Ba(1), one H(1), and one H(2) atom. In the second O site, O(2) is bonded in a water-like geometry to two equivalent Ba(1) and two equivalent H(7) atoms. In the third O site, O(3) is bonded in a water-like geometry to one Ba(1), one H(5), and one H(6) atom. Linkers: 3 C(CC1=NN=N[N]1)C1=NN=N[N]1. Metal clusters: 2 [Ba] ,1 O.O.O.O.O.O.O.O.O.O.[Ba].[Ba].[N][N].[N][N]. The MOF has largest included sphere 2.28 A, density 2.16 g/cm3, surface area 3631.26 m2/g, accessible volume 0.08 cm3/g