Information card for entry 7107570

Structure parameters

• Formula: C12 H7 Fe N12
• Calculated formula: C12 H6.99 Fe N12
• Title of publication: High-spin versus spin-crossover versus low-spin: symmetry intervention in cooperativity in a 3D polymorphic iron(II)-tetrazole system
• Authors of publication: Zheng Yan; Mian Li; Hui-Ling Gao; Xiao-Chun Huang; Dan Li
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 3960
• a: 22.4652 ± 0.0008 Å
• b: 22.4652 ± 0.0008 Å
• c: 7.3495 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3212.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No