Information card for entry 4305139

Structure parameters

• Common name: Cu12_metal phosphonate
• Formula: C80 H118 Cu12 F36 N14 O27 P6
• Calculated formula: C80 H100 Cu12 F36 N14 O27 P6
• Title of publication: Barrel- and Crown-Shaped Dodecanuclear Copper(II) Cages Built from Phosphonate, Pyrazole, and Hydroxide Ligands
• Authors of publication: Vadapalli Chandrasekhar; Loganathan Nagarajan; Rodolphe Clérac; Surajit Ghosh; Tapas Senapati; Sandeep Verma
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 5347 - 5354
• a: 15.4107 ± 0.0009 Å
• b: 20.9924 ± 0.0013 Å
• c: 22.069 ± 0.0013 Å
• α: 63.421 ± 0.001°
• β: 78.582 ± 0.001°
• γ: 87.241 ± 0.001°
• Cell volume: 6251.9 ± 0.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No