Information card for entry 7056692

Structure parameters

• Chemical name: [Fe(qsal-Cl)(qsal-Br)]PF6
• Formula: C32 H20 Br Cl F6 Fe N4 O2 P
• Calculated formula: C32 H20 Br Cl F6 Fe N4 O2 P
• Title of publication: Spin crossover in mixed ligand iron(III) complexes
• Authors of publication: Phonsri, Wasinee; Harding, Phimphaka; Murray, Keith S.; Moubaraki, Boujemaa; Harding, David J.
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 22
• Pages of publication: 13747 - 13753
• a: 10.3803 ± 0.0006 Å
• b: 12.557 ± 0.0007 Å
• c: 23.1729 ± 0.0014 Å
• α: 86.246 ± 0.003°
• β: 81.312 ± 0.003°
• γ: 89.492 ± 0.003°
• Cell volume: 2979.4 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.167
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 0.76
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No