CuC17H9S(NO)4H2O crystallizes in the triclinic P-1 space group. The structure consists of two water molecules inside a CuC17H9S(NO)4 framework. In the CuC17H9S(NO)4 framework, there are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent N(1) and two equivalent O(1) atoms. Both Cu(1)-N(1) bond lengths are 2.02 Å. Both Cu(1)-O(1) bond lengths are 1.99 Å. In the second Cu site, Cu(2) is bonded in a distorted octahedral geometry to two equivalent N(4), two equivalent O(2), and two equivalent O(3) atoms. Both Cu(2)-N(4) bond lengths are 2.04 Å. Both Cu(2)-O(2) bond lengths are 2.53 Å. Both Cu(2)-O(3) bond lengths are 2.00 Å. There are seventeen 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 H(3) atom. The C(1)-C(2) bond length is 1.39 Å. The C(1)-N(1) bond length is 1.35 Å. The C(1)-H(3) bond length is 1.09 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(1), one C(3), and one H(4) atom. The C(2)-C(3) bond length is 1.40 Å. The C(2)-H(4) bond length is 1.09 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one C(2), one C(4), and one C(6) atom. The C(3)-C(4) bond length is 1.40 Å. The C(3)-C(6) bond length is 1.46 Å. In the fourth C site, C(4) is bonded in a distorted single-bond geometry to one C(3), one C(5), and one H(5) atom. The C(4)-C(5) bond length is 1.39 Å. The C(4)-H(5) bond length is 1.09 Å. In the fifth C site, C(5) is bonded in a distorted trigonal planar geometry to one C(4), one N(1), and one H(6) atom. The C(5)-N(1) bond length is 1.35 Å. The C(5)-H(6) bond length is 1.08 Å. In the sixth C site, C(6) is bonded in a distorted single-bond geometry to one C(3), one N(2), and one S(1) atom. The C(6)-N(2) bond length is 1.33 Å. The C(6)-S(1) bond length is 1.73 Å. In the seventh C site, C(7) is bonded in a distorted single-bond geometry to one C(8), one N(3), and one S(1) atom. The C(7)-C(8) bond length is 1.46 Å. The C(7)-N(3) bond length is 1.33 Å. The C(7)-S(1) bond length is 1.73 Å. In the eighth C site, C(8) is bonded in a trigonal planar geometry to one C(11), one C(7), and one C(9) atom. The C(8)-C(11) bond length is 1.40 Å. The C(8)-C(9) bond length is 1.40 Å. In the ninth C site, C(9) is bonded in a distorted single-bond geometry to one C(8) and one H(7) atom. The C(9)-H(7) bond length is 1.09 Å. In the tenth C site, C(10) is bonded in a distorted trigonal planar geometry to one N(4) and one H(8) atom. The C(10)-N(4) bond length is 1.35 Å. The C(10)-H(8) bond length is 1.09 Å. In the eleventh C site, C(11) is bonded in a distorted single-bond geometry to one C(12), one C(8), and one H(9) atom. The C(11)-C(12) bond length is 1.39 Å. The C(11)-H(9) bond length is 1.09 Å. In the twelfth C site, C(12) is bonded in a distorted trigonal planar geometry to one C(11), one N(4), and one H(10) atom. The C(12)-N(4) bond length is 1.35 Å. The C(12)-H(10) bond length is 1.09 Å. In the thirteenth C site, C(13) is bonded in a distorted bent 120 degrees geometry to one C(14), one O(1), and one O(2) atom. The C(13)-C(14) bond length is 1.51 Å. The C(13)-O(1) bond length is 1.29 Å. The C(13)-O(2) bond length is 1.25 Å. In the fourteenth C site, C(14) is bonded in a trigonal planar geometry to one C(13), one C(15), and one C(17) atom. The C(14)-C(15) bond length is 1.40 Å. The C(14)-C(17) bond length is 1.40 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(17) atom. The C(15)-C(16) bond length is 1.50 Å. The C(15)-C(17) bond length is 1.40 Å. In the sixteenth C site, C(16) is bonded in a distorted bent 120 degrees geometry to one C(15), one O(3), and one O(4) atom. The C(16)-O(3) bond length is 1.30 Å. The C(16)-O(4) bond length is 1.25 Å. In the seventeenth C site, C(17) is bonded in a distorted single-bond geometry to one C(14), one C(15), and one H(11) atom. The C(17)-H(11) bond length is 1.09 Å. There are four inequivalent N sites. In the first N site, N(1) is bonded in a trigonal planar geometry to one Cu(1), one C(1), and one C(5) atom. In the second N site, N(2) is bonded in a distorted bent 120 degrees geometry to one C(6) and one N(3) atom. The N(2)-N(3) bond length is 1.35 Å. In the third N site, N(3) is bonded in a distorted single-bond geometry to one C(7) and one N(2) atom. In the fourth N site, N(4) is bonded in a trigonal planar geometry to one Cu(2), one C(10), and one C(12) atom. There are nine inequivalent H sites. In the first H site, H(3) is bonded in a single-bond geometry to one C(1) atom. In the second H site, H(4) is bonded in a single-bond geometry to one C(2) atom. In the third H site, H(5) is bonded in a single-bond geometry to one C(4) atom. In the fourth H site, H(6) is bonded in a single-bond geometry to one C(5) atom. In the fifth H site, H(7) is bonded in a single-bond geometry to one C(9) atom. In the sixth H site, H(8) is bonded in a single-bond geometry to one C(10) atom. In the seventh H site, H(9) is bonded in a single-bond geometry to one C(11) atom. In the eighth H site, H(10) is bonded in a single-bond geometry to one C(12) atom. In the ninth H site, H(11) is bonded in a single-bond geometry to one C(17) atom. S(1) is bonded in an L-shaped geometry to one C(6) and one C(7) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cu(1) and one C(13) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cu(2) and one C(13) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Cu(2) and one C(16) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one C(16) atom. Linkers: 1 [CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[CH].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C].[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]=O.[C]N=[CH].[C][CH].[C][C].[C][C].[C][C].[C][C].[C][C].[C][C][C].[C][C][C].[C][N].[C][N].[C][N].[C][N].[C][N][C].[C][N][C].[Cu].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[H].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N].[N][Cu]([O])[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O][Cu].[S].[S].[S].[S]. Metal clusters: 1 O=[C]O[Cu]O[C]=O. The MOF has largest included sphere 3.64 A, density 1.65 g/cm3, surface area 3791.95 m2/g, accessible volume 0.21 cm3/g