Information card for entry 1514653

Structure parameters

• Formula: C107 H92 Co2 Fe2 N26 O5
• Calculated formula: C107 H80 Co2 Fe2 N26 O5
• Title of publication: Spin crossover or intra-molecular electron transfer in a cyanido-bridged Fe/Co dinuclear dumbbell: a matter of state
• Authors of publication: Jeon, Ie-Rang; Calancea, Sergiu; Panja, Anangamohan; Piñero Cruz, Dalice M.; Koumousi, Evangelia S.; Dechambenoit, Pierre; Coulon, Claude; Wattiaux, Alain; Rosa, Patrick; Mathonière, Corine; Clérac, Rodolphe
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 2463
• a: 13.5995 ± 0.001 Å
• b: 14.2091 ± 0.001 Å
• c: 24.965 ± 0.0019 Å
• α: 90°
• β: 103.148 ± 0.003°
• γ: 90°
• Cell volume: 4697.7 ± 0.6 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0565
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No