Information card for entry 7004833

Structure parameters

• Formula: C58 H77 Mn8 N10 Na O40
• Calculated formula: C58 H74 Mn8 N10 Na O40
• SMILES: [Mn]1234(OC(=O)c5[n]4ccnc5)[O]=C([O]4[Mn]5678[O]9[Na]%10%114([O]6C(=[O][Mn]4(OC(=[O]1)C)([O]=C(O2)C)(OC(=[O][Mn]1([O]=C9C)(OC(=[O]5)C)([O]84)OC(=O)c2[n]1ccnc2)C)[O]37)C)([N]#CC)[O]1[Mn]2345[O]%10C(=[O][Mn]67([O]=C(O[Mn]89([O]=C(O[Mn]%10(OC(=O)c%12[n]%10ccnc%12)([O]=C1C)([O]=C(O8)C)[O]49)C)([O]=C([O]%113)C)[O]56)C)(OC(=[O]2)C)OC(=O)c1[n]7ccnc1)C)C.[NH2+](CC)CC.[NH2+](CC)CC
• Title of publication: Aggregation of tetranuclear Mn building blocks with alkali ion. Syntheses, crystal structures and chemical behaviors of monomer, dimer and polymer containing [Mn4(mu3-O)2]8+ units.
• Authors of publication: Huang, Deguang; Zhang, Xiaofeng; Ma, Chengbing; Chen, Hui; Chen, Changneng; Liu, Qiutian; Zhang, Chunxi; Liao, Daizheng; Li, Licun
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 6
• Pages of publication: 680 - 688
• a: 22.861 ± 0.005 Å
• b: 25.778 ± 0.005 Å
• c: 16.294 ± 0.003 Å
• α: 90°
• β: 122.94 ± 0.03°
• γ: 90°
• Cell volume: 8059 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.061
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No