Information card for entry 1517190

Structure parameters

• Formula: C145 H234 N48 Ni16 O96 S8
• Calculated formula: C145 H136 N48 Ni16 O96 S8
• SMILES: [Ni]12([OH]3[Ni]456([OH]2[Ni]278([OH]1[Ni]13([OH]42)([OH2])[n]2ccn(c3cccc(n4c[n]([Ni]9%10([OH]%11[Ni]%12%13([OH]%14[Ni]([OH]9[Ni]%11%14([OH2])([OH2])OS(=O)(=O)O%13)([OH]%10%12)([OH2])([n]9cn(c%10cccc(n%11cc[n]5c%11)c%10)cc9)[n]5cn(cc5)c5cc(n9c[n]6cc9)ccc5)([n]5cn(cc5)c5cccc(n6c[n]7cc6)c5)[n]5cn(cc5)c5cc(n6c[n]8cc6)ccc5)([OH2])[n]5ccn(c5)c5cccc(n6c[n]1cc6)c5)cc4)c3)c2)[OH2])[OH2])([OH2])([OH2])[OH2].[Ni]1234([OH2])[OH]5[Ni]6([OH]7[Ni]895([OH]2[Ni]27([OH]16)([OH2])[n]1cn(cc1)c1cc(n5c[n]([Ni]67%10([OH]%11[Ni]%12([OH]%13[Ni]%14%11([OH]6[Ni]%13([OH]7%12)([OH2])(OS(=O)(=O)O%10)OS(=O)(=O)O%14)([n]6cn(c7cc(n%10c[n]8cc%10)ccc7)cc6)[n]6cn(c7cc(n8c[n]9cc8)ccc7)cc6)([OH2])([n]6cn(c7cc(n8c[n]3cc8)ccc7)cc6)[n]3cn(c6cc(n7c[n]4cc7)ccc6)cc3)[n]3cn(c4cc(n6c[n]2cc6)ccc4)cc3)cc5)ccc1)[OH2])([OH2])([OH2])OS(=O)(=O)[O-].S(=O)(=O)([O-])[O-].S(=O)(=O)([O-])[O-].S(=O)(=O)([O-])[O-].S(=O)(=O)([O-])[O-].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.OC.O.O.O.O.O.O.O.O.O
• Title of publication: SO42−anion directed hexagonal-prismatic cages via cooperative C‒H⋯O hydrogen bonds
• Authors of publication: Pang, Jiandong; Jiang, Feilong; Yuan, Daqiang; Zheng, Jun; Wu, Mingyan; Liu, Guoliang; Su, Kongzhao; Hong, Maochun
• Journal of publication: Chem. Sci.
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 11
• Pages of publication: 4163
• a: 44.0087 ± 0.0006 Å
• b: 20.5888 ± 0.0003 Å
• c: 26.8381 ± 0.0003 Å
• α: 90°
• β: 119.998 ± 0.001°
• γ: 90°
• Cell volume: 21060.1 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No