Information card for entry 4321794

Structure parameters

• Formula: C102 H156 Cl3 Fe2 N6 Ni O20 S6
• Calculated formula: C102 H156 Cl3 Fe2 N6 Ni O20 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: 13.155 ± 0.002 Å
• b: 14.747 ± 0.002 Å
• c: 16.237 ± 0.003 Å
• α: 114.2 ± 0.02°
• β: 96.57 ± 0.02°
• γ: 98.86 ± 0.02°
• Cell volume: 2783.2 ± 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: 0.07
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for all reflections: 0.1397
• Weighted residual factors for significantly intense reflections: 0.1256
• Goodness-of-fit parameter for all reflections: 1.053
• Goodness-of-fit parameter for significantly intense reflections: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No