Information card for entry 7025126

Structure parameters

• Formula: C42 H67 Fe2 N3 Ni O14
• Calculated formula: C42 H67 Fe2 N3 Ni O14
• Title of publication: Rational design of covalently bridged [FeIII2MIIO] clusters
• Authors of publication: Alborés, Pablo; Rentschler, Eva
• Journal of publication: Dalton Transactions
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 20
• Pages of publication: 5005
• a: 11.446 ± 0.0007 Å
• b: 12.037 ± 0.0007 Å
• c: 19.959 ± 0.0012 Å
• α: 77.711 ± 0.002°
• β: 88.033 ± 0.002°
• γ: 72.212 ± 0.002°
• Cell volume: 2557 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No