Information card for entry 7018708

Structure parameters

• Formula: Cu2 H16 Mn Na12 O32 S8
• Calculated formula: Cu2 H16 Mn Na12 O32 S8
• SMILES: O1[S]([O-])(=O)[Cu]2([S](=O)([O-])O[Mn]341(O[S]([O-])(=O)[Cu]([S](=O)([O-])O3)([S](=O)([O-])[O-])[S](=O)([O-])O4)O[S]2([O-])=O)[S](=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O.O.O.O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O.O.O.O
• Title of publication: 3d-Metal derivatives of the [Cu(I)(SO(3))(4)](7-) ion: structure and magnetism.
• Authors of publication: Abrahams, Brendan F.; Abrahams, Carmel T.; Haywood, Marissa G.; Hudson, Timothy A.; Moubaraki, Boujemaa; Murray, Keith S.; Robson, Richard
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 14
• Pages of publication: 4091 - 4099
• a: 9.6671 ± 0.0019 Å
• b: 12.92 ± 0.003 Å
• c: 13.049 ± 0.003 Å
• α: 90°
• β: 91.041 ± 0.004°
• γ: 90°
• Cell volume: 1629.5 ± 0.6 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No