Information card for entry 4130135

Structure parameters

• Formula: C626.14 H574.08 Cl6 N18.73 Ni40 O115.47 S40
• Calculated formula: C626.146 H574.084 Cl6 N18.7282 Ni40 O115.477 S40
• Title of publication: Discrete {Ni40} Coordination Cage: A Calixarene-Based Johnson-Type (J17) Hexadecahedron.
• Authors of publication: Hang, Xinxin; Liu, Bing; Zhu, Xiaofei; Wang, Shentang; Han, Haitao; Liao, Wuping; Liu, Yunling; Hu, Chunhua
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 9
• Pages of publication: 2969 - 2972
• a: 36.664 ± 0.007 Å
• b: 34.101 ± 0.006 Å
• c: 46.617 ± 0.008 Å
• α: 90°
• β: 92.414 ± 0.002°
• γ: 90°
• Cell volume: 58233 ± 18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.1141
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1938
• Weighted residual factors for all reflections included in the refinement: 0.2156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No