Information card for entry 2011989

Structure parameters

• Chemical name: Triaqua-hexakis-(μ-betaine)-μ~3~-oxo- triiron(III) trichloride bis(tetrachloromanganate) hexahydrate
• Formula: C30 H84 Cl11 Fe3 Mn2 N6 O22
• Calculated formula: C30 H84 Cl11 Fe3 Mn2 N6 O22
• SMILES: C1(C[N+](C)(C)C)=[O][Fe]234([OH2])[O]5[Fe]6(OC(C[N+](C)(C)C)=[O]2)(OC(C[N+](C)(C)C)=[O][Fe]5(O1)([OH2])([O]=C(C[N+](C)(C)C)O4)OC(C[N+](C)(C)C)=[O]6)([OH2])[O]=C(C[N+](C)(C)C)O3.[Mn](Cl)(Cl)([Cl-])[Cl-].O.[Cl-].O.O.[Mn](Cl)(Cl)([Cl-])[Cl-].O.O.O.[Cl-].[Cl-]
• Title of publication: An oxo-centred trinuclear Fe^III^ complex: triaquahexakis(μ~2~-betaine-<i>O</i>:<i>O</i>')-μ~3~-oxo-triiron(III) bis(tetrachloromanganate) trichloride hexahydrate
• Authors of publication: Ramos Silva, M.; Matos Beja, A.; Paixão, J. A.; Alte da Veiga, L.; Martin-Gil, J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 5
• Pages of publication: 542 - 545
• a: 12.5921 ± 0.0015 Å
• b: 12.5921 ± 0.0015 Å
• c: 73.721 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10123 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.1193
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes