Information card for entry 4311486

Structure parameters

• Formula: C73 H114 Fe6 N4 O25
• Calculated formula: C72.972 H114 Fe6 N3.996 O25
• Title of publication: Large Spin Differences in Structurally Related Fe6 Molecular Clusters and Their Magnetostructural Explanation
• Authors of publication: Cristina Cañada-Vilalta; Ted A. O'Brien; Euan K. Brechin; Maren Pink; Ernest R. Davidson; George Christou
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 5505 - 5521
• a: 27.4828 ± 0.0013 Å
• b: 13.918 ± 0.0006 Å
• c: 46.913 ± 0.0019 Å
• α: 90°
• β: 93.934 ± 0.001°
• γ: 90°
• Cell volume: 17902.2 ± 1.4 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0691
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No