Information card for entry 4314160

Structure parameters

• Formula: C18 H18 B2 F8 Fe N6 O6
• Calculated formula: C18 H18 B2 F8 Fe N6 O6
• 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: 7.5143 ± 0.0001 Å
• b: 16.7481 ± 0.0002 Å
• c: 17.0901 ± 0.0002 Å
• α: 117.82 ± 0.0008°
• β: 90.5309 ± 0.0006°
• γ: 91.5231 ± 0.0006°
• Cell volume: 1900.97 ± 0.04 ų
• Cell temperature: 130 ± 1 K
• Ambient diffraction temperature: 130 ± 1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No