Information card for entry 4106179

Structure parameters

• Common name: [(HL)2Fe6(NCMe)4][PF6]2
• Formula: C62 H76 F12 Fe6 N16 O2 P2
• Calculated formula: C62 H76 F12 Fe6 N16 O2 P2
• Title of publication: [(HL)2Fe6(NCMe)m]n+ (m = 0, 2, 4, 6; n= -1, 0, 1, 2, 3, 4, 6): An Electron-Transfer Series Featuring Octahedral Fe6 Clusters Supported by a Hexaamide Ligand Platform
• Authors of publication: Qinliang Zhao; T. David Harris; Theodore A. Betley
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 8293 - 8306
• a: 22.5059 ± 0.0009 Å
• b: 16.189 ± 0.0006 Å
• c: 18.8404 ± 0.0006 Å
• α: 90°
• β: 94.854 ± 0.002°
• γ: 90°
• Cell volume: 6839.8 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0867
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1593
• Weighted residual factors for all reflections included in the refinement: 0.1706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No