Information card for entry 1517039

Structure parameters

• Formula: C50 H74 Co2 N8 O20
• Calculated formula: C50 H74 Co2 N8 O20
• Title of publication: Coexistence of planar tetramer and cyclic octamer water clusters in a polymer: Synthesis, DFT study and magnetism
• Authors of publication: Jian Wu; Jian-Qiang Liu
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 402
• Pages of publication: 20 - 24
• a: 21.0889 ± 0.0014 Å
• b: 13.6528 ± 0.0009 Å
• c: 19.9806 ± 0.0014 Å
• α: 90°
• β: 101.633 ± 0.001°
• γ: 90°
• Cell volume: 5634.7 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0918
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1565
• Weighted residual factors for all reflections included in the refinement: 0.1792
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No