Information card for entry 4119606

Structure parameters

• Formula: C64 H62 Br8 Cl4 Fe4 N32 O9
• Calculated formula: C64 H40 Br8 Cl4 Fe4 N32 O9
• Title of publication: Spin Transitions in Fe(II) Metallogrids Modulated by Substituents, Counteranions, and Solvents
• Authors of publication: Yi-Tong Wang; Shu-Tao Li; Shu-Qi Wu; Ai-Li Cui; De-Zhong Shen; Hui-Zhong Kou
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 5942 - 5945
• a: 23.685 ± 0.003 Å
• b: 23.685 ± 0.003 Å
• c: 23.685 ± 0.003 Å
• α: 100.291 ± 0.017°
• β: 100.291 ± 0.017°
• γ: 100.291 ± 0.017°
• Cell volume: 12555 ± 3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :R
• Hall space group symbol: -P 3* 2n
• Residual factor for all reflections: 0.1402
• Residual factor for significantly intense reflections: 0.1332
• Weighted residual factors for significantly intense reflections: 0.2793
• Weighted residual factors for all reflections included in the refinement: 0.2849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No