Information card for entry 4111672

Structure parameters

• Common name: {[Co(tmphen)2]3[Fe(CN)6]2}.13H2O
• Chemical name: {[Co(tmphen)2]3[Fe(CN)6]2}.13H2O
• Formula: C108 H122 Co3 Fe2 N24 O13
• Calculated formula: C108 H96 Co3 Fe2 N24 O13
• Title of publication: A Charge-Transfer-Induced Spin Transition in a Discrete Complex: The Role of Extrinsic Factors in Stabilizing Three Electronic Isomeric Forms of a Cyanide-Bridged Co/Fe Cluster
• Authors of publication: Curtis P. Berlinguette; Alina Dragulescu-Andrasi; Andreas Sieber; Hans-Ulrich Güdel; Catalina Achim; Kim R. Dunbar
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 6766 - 6779
• a: 19.02 ± 0.01 Å
• b: 25.03 ± 0.02 Å
• c: 24.65 ± 0.02 Å
• α: 90°
• β: 97.86 ± 0.02°
• γ: 90°
• Cell volume: 11625 ± 15 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• 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: 0.1219
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.2058
• Weighted residual factors for all reflections included in the refinement: 0.2358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No