Information card for entry 7130866

Structure parameters

• Common name: [Fe(dpbtz)(Au(CN)2)2].chrysene.MeCN
• Formula: C32 H20.5 Au2 Fe N9.5 S
• Calculated formula: C32 H20.5 Au2 Fe N9.5 S
• Title of publication: Two-step spin crossover by guest-disorder induced local symmetry breaking within a 3D Hofmann-like framework
• Authors of publication: Kepert, Cameron J.; Windsor, Hunter; Lewis, William; Neville, Suzanne M.; Duyker, Samuel; D'Alessandro, Deanna Michelle
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 15.5337 ± 0.0006 Å
• b: 10.1502 ± 0.0003 Å
• c: 20.2438 ± 0.0006 Å
• α: 90°
• β: 96.294 ± 0.003°
• γ: 90°
• Cell volume: 3172.6 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0736
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No