Information card for entry 1100779

Structure parameters

• Formula: C72 H104 N12 O72 P12 S2 Zn14
• Calculated formula: C72 H104 N12 O72 P12 S2 Zn14
• Title of publication: [Zn7{(2-C5H4N)CH(OH)PO3}6(H2O)6]SO4.4H2O: A Zinc Phosphonate Cluster with a Drum-like Cage Structure
• Authors of publication: Deng-Ke Cao; Yi-Zhi Li; Li-Min Zheng
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 2984 - 2985
• a: 22.69 ± 0.002 Å
• b: 16.6746 ± 0.0017 Å
• c: 18.1507 ± 0.0019 Å
• α: 90°
• β: 93.39 ± 0.002°
• γ: 90°
• Cell volume: 6855.2 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No