Information card for entry 2021078

Structure parameters

• Formula: C251.4 H217.15 Cl0.2 F6 Fe6 N11.65 O22
• Calculated formula: C251.382 H217.125 Cl0.2 F6.0002 Fe6 N11.6486 O22.0002
• Title of publication: The crystal structure of [Fe2(PIMIC6)(AnthCO2)(CH3CN)]·[Fe2(PIMIC6)(AnthCO2)(CH3CN)0.9(CH2Cl2)0.1]·[Fe2(PIMIC6)(AnthCO2)(OH2)]·0.75CH3CN: a crystallographer's nightmare or a fascinating case of disorder?
• Authors of publication: Becker, Sabine
• Journal of publication: Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 2
• a: 35.549 ± 0.004 Å
• b: 21.056 ± 0.002 Å
• c: 36.869 ± 0.004 Å
• α: 90°
• β: 115.485 ± 0.002°
• γ: 90°
• Cell volume: 24912 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1298
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.1815
• Weighted residual factors for all reflections included in the refinement: 0.2283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes