Information card for entry 7116024

Structure parameters

• Formula: C100 H152 Cu16 N40 O64
• Calculated formula: C100 H136 Cu16 N40 O64
• Title of publication: Circular serendipity: in situ ligand transformation for the self-assembly of an hexadecametallic [CuII16] wheel
• Authors of publication: Andreas K. Kostopoulos; Athanassios D. Katsenis; Jamie M. Frost; Vadim G. Kessler; Euan K. Brechin; Giannis S. Papaefstathiou
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 15002
• a: 21.974 ± 0.003 Å
• b: 21.974 ± 0.003 Å
• c: 16.49 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7962 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 126
• Hermann-Mauguin space group symbol: P 4/n n c :2
• Hall space group symbol: -P 4a 2bc
• Residual factor for all reflections: 0.0817
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1549
• Weighted residual factors for all reflections included in the refinement: 0.1639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No