Information card for entry 7108697

Structure parameters

• Formula: C56 H96 Cl2 Mn6 N4 O30 P8
• Calculated formula: C56 H96 Cl2 Mn6 N4 O30 P8
• SMILES: [Mn]123([O]=P4(O[Mn]56([OH2])[O]=P7(O[Mn]8([O]=P(O6)(O3)C(C)(C)C)([O]=P3(O[Mn]6([O]=P9(O[Mn]([O]=P(O5)(O6)C(C)(C)C)(O4)([O]=P(O1)(O[Mn]([OH2])(O9)([O]=P(O2)(O8)C(C)(C)C)O3)C(C)(C)C)[n]1ccc(cc1)C=O)C(C)(C)C)(O7)[n]1ccc(C=O)cc1)C(C)(C)C)[n]1ccc(cc1)C=O)C(C)(C)C)C(C)(C)C)[n]1ccc(C=O)cc1.[Cl-].[Cl-]
• Title of publication: Supramolecular approaches to metal-organic gels using ‘Chevrel-type’ coordination clusters as building units
• Authors of publication: Lei Zhang; Bartosz Marzec; Rodolphe Clerac; Yanhui Chen; Hongzhou Zhang; Wolfgang Schmitt
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 66
• a: 52.51 ± 0.02 Å
• b: 15.806 ± 0.003 Å
• c: 23.396 ± 0.005 Å
• α: 90°
• β: 116.45 ± 0.02°
• γ: 90°
• Cell volume: 17385 ± 9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1201
• Residual factor for significantly intense reflections: 0.0747
• Weighted residual factors for significantly intense reflections: 0.1842
• Weighted residual factors for all reflections included in the refinement: 0.1989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No