Information card for entry 7042165

Structure parameters

• Formula: C57 H81 Cl2 Fe N9 O8
• Calculated formula: C57 H81 Cl2 Fe0.33 N9 O7.92
• Title of publication: Molecular isomerism induced Fe(ii) spin state difference based on the tautomerization of the 4(5)-methylimidazole group.
• Authors of publication: Han, Wang-Kang; Li, Zhi-Hua; Zhu, Wei; Li, Tao; Li, Zaijun; Ren, Xuehong; Gu, Zhi-Guo
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 13
• Pages of publication: 4218 - 4224
• a: 18.456 ± 0.0005 Å
• b: 18.456 ± 0.0005 Å
• c: 18.456 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6286.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 198
• Hermann-Mauguin space group symbol: P 21 3
• Hall space group symbol: P 2ac 2ab 3
• Residual factor for all reflections: 0.1635
• Residual factor for significantly intense reflections: 0.0853
• Weighted residual factors for significantly intense reflections: 0.197
• Weighted residual factors for all reflections included in the refinement: 0.2369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.198
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No