Information card for entry 7040718

Structure parameters

• Formula: C66 H68 B2 Cl2 Fe4 N26 O8
• Calculated formula: C66 H68 B2 Cl2 Fe4 N26 O8
• Title of publication: Spin crossover and reversible single-crystal to single-crystal transformation behaviour in two cyanide-bridged mixed-valence {FeFe} clusters.
• Authors of publication: Zheng, Chunyang; Xu, Juping; Wang, Feng; Tao, Jun; Li, Dongfeng
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 43
• Pages of publication: 17254 - 17263
• a: 12.82 ± 0.003 Å
• b: 17.772 ± 0.004 Å
• c: 16.154 ± 0.004 Å
• α: 90°
• β: 98.253 ± 0.003°
• γ: 90°
• Cell volume: 3642.4 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No