Information card for entry 7123450

Structure parameters

• Formula: C38 H58 F6 Fe N18 O6 S2
• Calculated formula: C38 H58 F6 Fe N18 O6 S2
• 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: 11.8046 ± 0.0017 Å
• b: 12.092 ± 0.002 Å
• c: 12.2737 ± 0.0018 Å
• α: 67.293 ± 0.015°
• β: 64.866 ± 0.014°
• γ: 60.571 ± 0.016°
• Cell volume: 1346 ± 0.4 ų
• Cell temperature: 225 ± 1 K
• Ambient diffraction temperature: 225 ± 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: 0.1388
• Residual factor for significantly intense reflections: 0.099
• Weighted residual factors for significantly intense reflections: 0.2938
• Weighted residual factors for all reflections included in the refinement: 0.3482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No