Information card for entry 7018707

Structure parameters

• Formula: Cu2 Fe5 H44 Na3 O47 S8
• Calculated formula: Cu2 Fe5 H42 Na3 O47 S8
• SMILES: O=[S]12O[Fe]345([O]6[Fe]78(O1)(O[S]1([Cu]2([S](=O)([O-])[O-])[S](=O)(O[Fe]26(O1)([OH2])O[S](=O)(O5)[Cu]([S](=O)([O-])[O-])([S](=O)(O4)O8)[S](=O)(O7)O2)O3)=O)[OH2])[OH2].O.[OH2][Fe]([OH2])([OH2])([OH2])([OH2])[OH2].[Na+].[Na+].[Na+].O.O.O.O.O.O.[OH2][Fe]([OH2])([OH2])([OH2])([OH2])[OH2]
• 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: 9.055 ± 0.0003 Å
• b: 9.055 ± 0.0003 Å
• c: 29.545 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2097.93 ± 0.17 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.388
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No