Information card for entry 7200470

Structure parameters

• Formula: C124 H152 Mn4 N8 O28 S8
• Calculated formula: C112 H112 Mn4 N4 O24 S8
• Title of publication: Self-assembly of a novel metal‒organic coordination cage (MOCC) based on a new flexible dicarboxylate ligand: synthesis, crystal structure and magnetic property
• Authors of publication: Dai, Fangna; He, Haiyan; Xie, Aiping; Chu, Guodong; Sun, Daofeng; Ke, Yanxiong
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 1
• Pages of publication: 47
• a: 23.922 ± 0.002 Å
• b: 23.154 ± 0.002 Å
• c: 28.13 ± 0.003 Å
• α: 90°
• β: 100.444 ± 0.002°
• γ: 90°
• Cell volume: 15323 ± 2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• 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: 0.1295
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.1866
• Weighted residual factors for all reflections included in the refinement: 0.2103
• Goodness-of-fit parameter for all reflections included in the refinement: 0.85
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No