Information card for entry 1517189

Structure parameters

• Formula: C37 H35 Cl2 N12 Ni O10
• Calculated formula: C37 H33 Cl2 N12 Ni O10
• 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: 11.376 ± 0.004 Å
• b: 20.675 ± 0.008 Å
• c: 17.957 ± 0.007 Å
• α: 90°
• β: 99.139 ± 0.007°
• γ: 90°
• Cell volume: 4170 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0957
• Residual factor for significantly intense reflections: 0.0799
• Weighted residual factors for significantly intense reflections: 0.2099
• Weighted residual factors for all reflections included in the refinement: 0.2215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No