Information card for entry 4116307

Structure parameters

• Formula: C96 H138 Co F18 Fe2 N12 O2 P3 S6
• Calculated formula: C96 H120 Co F18 Fe2 N12 O2 P3 S6
• Title of publication: Electronic Structure of Linear Thiophenolate-Bridged Heterotrinuclear Complexes [LFeMFeL]n+ (M = Cr, Co, Fe; n= 1-3): Localized vs Delocalized Models
• Authors of publication: Thorsten Glaser; Thomas Beissel; Eckhard Bill; Thomas Weyhermüller; Volker Schünemann; Wolfram Meyer-Klaucke; Alfred X. Trautwein; Karl Wieghardt
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 2193 - 2208
• a: 13.173 ± 0.003 Å
• b: 13.453 ± 0.003 Å
• c: 15.675 ± 0.004 Å
• α: 104.1 ± 0.03°
• β: 99.5 ± 0.03°
• γ: 90.74 ± 0.03°
• Cell volume: 2653.1 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0909
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections: 0.1971
• Weighted residual factors for significantly intense reflections: 0.1728
• Goodness-of-fit parameter for all reflections: 1.043
• Goodness-of-fit parameter for significantly intense reflections: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No