Information card for entry 4002936

Structure parameters

• Formula: C53 H32.67 Fe2 O10.67
• Calculated formula: C53 H28 Fe2 O10.6667
• Title of publication: Solvent-Assisted, Thermally Triggered Structural Transformation in Flexible Mesoporous Metal‒Organic Frameworks
• Authors of publication: Pang, Jiandong; Wu, Mingyan; Qin, Jun-Sheng; Liu, Caiping; Lollar, Christina T.; Yuan, Daqiang; Hong, Maochun; Zhou, Hong-Cai
• Journal of publication: Chemistry of Materials
• Year of publication: 2019
• a: 28.8591 ± 0.0009 Å
• b: 28.859 Å
• c: 35.5304 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 25626.8 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 192
• Hermann-Mauguin space group symbol: P 6/m c c
• Hall space group symbol: -P 6 2c
• Residual factor for all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.147
• Weighted residual factors for all reflections included in the refinement: 0.1506
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No