Information card for entry 4329152

Structure parameters

• Formula: C246 H264 Ni32 O54 S24
• Calculated formula: C246 H120 Ni32 O53.98 S24
• Title of publication: Giant Core-Shell Nanospherical Clusters Composed of 32 Co or 32 Ni Atoms Held by 6p-tert-Butylthiacalix[4]arene Units
• Authors of publication: Alexandre Gehin; Sylvie Ferlay; Jack M. Harrowfield; D. Fenske; Nathalie Kyritsakas; Mir Wais Hosseini
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 5481 - 5486
• a: 24.5603 ± 0.0005 Å
• b: 26.6097 ± 0.0006 Å
• c: 32.2446 ± 0.0007 Å
• α: 90°
• β: 93.409 ± 0.001°
• γ: 90°
• Cell volume: 21035.9 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2169
• Residual factor for significantly intense reflections: 0.1074
• Weighted residual factors for significantly intense reflections: 0.2613
• Weighted residual factors for all reflections included in the refinement: 0.2949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.366
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No