Information card for entry 7123443

Structure parameters

• Formula: C114 H174 F18 Fe3 N54 O18 S6
• Calculated formula: C113.998 H174 F17.994 Fe3 N54 O17.994 S5.998
• Title of publication: “Normal” and “reverse” spin crossover induced by two different structural events in iron(II) coordination polymer
• Authors of publication: Weselski, Marek Damian; Książek, Maria; Mess, Pamela; Kusz, Joachim; Bronisz, Robert
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 12.0056 ± 0.0008 Å
• b: 18.3067 ± 0.0008 Å
• c: 20.6014 ± 0.0014 Å
• α: 64.898 ± 0.005°
• β: 74.873 ± 0.006°
• γ: 85.388 ± 0.004°
• Cell volume: 3955.7 ± 0.5 ų
• Cell temperature: 195 ± 1 K
• Ambient diffraction temperature: 195 ± 1 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: 0.133
• Residual factor for significantly intense reflections: 0.0801
• Weighted residual factors for significantly intense reflections: 0.2048
• Weighted residual factors for all reflections included in the refinement: 0.257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No