Information card for entry 4110846

Structure parameters

• Formula: Cl0.5 Fe4 H47 O99 Rb11.5 Si2 W20
• Calculated formula: Fe4 O99 Rb11.5 Si2 W20
• Title of publication: The True Nature of the Di-iron(III) γ-Keggin Structure in Water: Catalytic Aerobic Oxidation and Chemistry of an Unsymmetrical Trimer
• Authors of publication: Bogdan Botar; Yurii V. Geletii; Paul Kögerler; Djamaladdin G. Musaev; Keiji Morokuma; Ira A. Weinstock; Craig L. Hill
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 11268 - 11277
• a: 12.4883 ± 0.0008 Å
• b: 18.7832 ± 0.0012 Å
• c: 20.8326 ± 0.0013 Å
• α: 98.777 ± 0.001°
• β: 101.797 ± 0.002°
• γ: 94.181 ± 0.002°
• Cell volume: 4700 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0597
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No