Information card for entry 7107572

Structure parameters

• Formula: C12 H7 Fe N12
• Calculated formula: C12 H7 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: 7.2589 ± 0.0005 Å
• b: 25.762 ± 0.0016 Å
• c: 12.2049 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2282.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 65
• Hermann-Mauguin space group symbol: C m m m
• Hall space group symbol: -C 2 2
• Residual factor for all reflections: 0.0739
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No