Information card for entry 1549930

Structure parameters

• Formula: C642 H612 Cl12 Co48 N72 O126 S48
• Calculated formula: C642 H600 Cl12 Co48 N72 O126 S48
• Title of publication: Merohedral icosahedral M₄₈ (M = Co^II, Ni^II) cage clusters supported by thiacalix[4]arene.
• Authors of publication: Geng, Dantong; Han, Xu; Bi, Yanfeng; Qin, Yucai; Li, Qiang; Huang, Liangliang; Zhou, Kun; Song, Lijuan; Zheng, Zhiping
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 45
• Pages of publication: 8535 - 8541
• a: 37.232 ± 0.008 Å
• b: 37.232 ± 0.008 Å
• c: 80.093 ± 0.018 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 96152 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0915
• Residual factor for significantly intense reflections: 0.0735
• Weighted residual factors for significantly intense reflections: 0.2054
• Weighted residual factors for all reflections included in the refinement: 0.2227
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No