Information card for entry 4308558

Structure parameters

• Formula: C40 H40 Cl2 Mn N8 O20
• Calculated formula: C40 H36 Cl2 Mn N8 O20
• SMILES: n1(=[O][Mn]([OH2])([O]=n2ccc(cc2)c2ccn(=O)cc2)([O]=n2ccc(cc2)c2ccn(=O)cc2)([O]=n2ccc(cc2)c2ccn(=O)cc2)[OH2])ccc(cc1)c1ccn(=O)cc1.O.O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Assembly of Hydrogen Bonded Diamondoid Networks Based on Synthetic Metal-Organic Tetrahedral Nodes
• Authors of publication: Bao-Qing Ma; Hao-Ling Sun; Song Gao
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 837 - 839
• a: 23.15 ± 0.003 Å
• b: 23.15 ± 0.003 Å
• c: 8.15 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4367.8 ± 1.2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 6
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0763
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1966
• Weighted residual factors for all reflections included in the refinement: 0.2062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No