Information card for entry 7042848

Structure parameters

• Common name: [Fe(qsal-F)(thsa)]2.5MeCN
• Formula: C58 H49 F2 Fe2 N15 O4 S2
• Calculated formula: C58 H49 F2 Fe2 N15 O4 S2
• Title of publication: Heteroleptic Iron(III) Schiff Base Spin Crossover Complexes; Halogen Substitution, Solvent Loss and Crystallite Size Effects
• Authors of publication: Murray, Keith S.; Phonsri, Wasinee; Macedo, David; Davies, Casey G.; Jameson, Guy N. L.; Moubaraki, Boujemaa
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 13.3 ± 0.003 Å
• b: 16.543 ± 0.003 Å
• c: 16.559 ± 0.003 Å
• α: 60.5 ± 0.03°
• β: 71.52 ± 0.03°
• γ: 69.61 ± 0.03°
• Cell volume: 2924.7 ± 1.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No