Information card for entry 4314162

Structure parameters

• Formula: C21 H27 Cl Fe3 N3 O20
• Calculated formula: C20 H26 Cl Fe3 N3 O20.76
• Title of publication: One- and Two-Step Spin-Crossover Behavior of [FeII(isoxazole)6]2+ and the Structure and Magnetic Properties of Triangular [FeIII3O(OAc)6(isoxazole)3][ClO4]
• Authors of publication: Wendy Hibbs; Petra J. van Koningsbruggen; Atta M. Arif; William W. Shum; Joel S. Miller
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 5645 - 5653
• a: 10.1547 ± 0.0007 Å
• b: 16.5497 ± 0.0011 Å
• c: 10.3205 ± 0.0009 Å
• α: 90°
• β: 109.82 ± 0.003°
• γ: 90°
• Cell volume: 1631.7 ± 0.2 ų
• Cell temperature: 200 ± 0.1 K
• Ambient diffraction temperature: 200 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No