Information card for entry 4336066

Structure parameters

• Formula: C45 H71 Cl4 F3 Fe Mn N7 O10 S4
• Calculated formula: C45 H71 Cl4 F3 Fe Mn N7 O10 S4
• SMILES: [Fe]1234[OH][Mn]567([O]=S(=O)(N2CC[N]1(CCN3S(=[O]5)(=O)c1c(cc(cc1C)C)C)CCN4S(=O)(=O)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)[N]1(CC[N]6(CC[N]7(CC1)C)C)C.S(=O)(=O)([O-])C(F)(F)F.C(Cl)Cl.C(Cl)Cl
• Title of publication: Unsymmetrical Bimetallic Complexes with MII-(μ-OH)-MIII Cores (MIIMIII= FeIIFeIII, MnIIFeIII, MnIIMnIII): Structural, Magnetic, and Redox Properties
• Authors of publication: Yohei Sano; Andrew C. Weitz; Joseph W. Ziller; Michael P. Hendrich; A. S. Borovik
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 10229 - 10231
• a: 17.2178 ± 0.0015 Å
• b: 24.17 ± 0.002 Å
• c: 27.664 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11512.5 ± 1.6 ų
• Cell temperature: 83 ± 2 K
• Ambient diffraction temperature: 83 ± 2 K
• Number of distinct elements: 9
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No