Information card for entry 4321793

Structure parameters

• Formula: C88 H123 Cl2 Fe2 N11 Ni O8 S6
• Calculated formula: C88 H108 Cl2 Fe2 N11 Ni O8 S6
• Title of publication: Spin-Dependent Delocalization in Three Isostructural Complexes [LFeNiFeL]2+/3+/4+ (L = 1,4,7-(4-tert-Butyl-2-mercaptobenzyl)-1,4,7-triazacyclononane)
• Authors of publication: Thorsten Glaser; Frank Kesting; Thomas Beissel; Eckhard Bill; Thomas Weyhermüller; Wolfram Meyer-Klaucke; Karl Wieghardt
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 722 - 732
• a: 13.065 ± 0.002 Å
• b: 13.626 ± 0.003 Å
• c: 14.043 ± 0.003 Å
• α: 114.47 ± 0.03°
• β: 97.67 ± 0.03°
• γ: 90.34 ± 0.03°
• Cell volume: 2249.9 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for all reflections: 0.1506
• Weighted residual factors for significantly intense reflections: 0.1402
• Goodness-of-fit parameter for all reflections: 1.084
• Goodness-of-fit parameter for significantly intense reflections: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No