Information card for entry 4121385

Structure parameters

• Formula: C77.25 H81.63 Ca F6 Fe3 N6 O20.56 S2
• Calculated formula: C77.256 H81.64 Ca F6 Fe3 N6 O20.564 S2
• Title of publication: Heterometallic Triiron-Oxo/Hydroxo Clusters: Effect of Redox-Inactive Metals
• Authors of publication: David E. Herbert; Davide Lionetti; Jonathan Rittle; Theodor Agapie
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 19075 - 19078
• a: 11.8543 ± 0.0018 Å
• b: 26.583 ± 0.004 Å
• c: 25.731 ± 0.004 Å
• α: 90°
• β: 93.023 ± 0.008°
• γ: 90°
• Cell volume: 8097 ± 2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1744
• Residual factor for significantly intense reflections: 0.0986
• Weighted residual factors for significantly intense reflections: 0.2377
• Weighted residual factors for all reflections included in the refinement: 0.2798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes