Information card for entry 7103056

Structure parameters

• Formula: C10 H17 Cl Fe2 N12.5 O15
• Calculated formula: C9 H12 Cl Fe2 N12 O14.005
• Title of publication: Pressure effects and Mössbauer spectroscopic studies on a 3D mixed-valence iron spin-crossover complex with NiAs topology.
• Authors of publication: Bai, Yue-Ling; Tao, Jun; Huang, Rong-Bin; Zheng, Lan-Sun; Zheng, Shao-Liang; Oshida, Kazuyoshi; Einaga, Yasuaki
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 15
• Pages of publication: 1753 - 1755
• a: 11.036 ± 0.006 Å
• b: 11.036 Å
• c: 22.991 ± 0.015 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2425.2 ± 1.9 ų
• Cell temperature: 330 ± 2 K
• Ambient diffraction temperature: 330 ± 2 K
• Number of distinct elements: 6
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.0666
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1713
• Weighted residual factors for all reflections included in the refinement: 0.1799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No