Information card for entry 1564933

Structure parameters

• Formula: C78 H70.5 Cl Cu Mn3 N13.5 O12
• Calculated formula: C78 H70.5 Cl Cu Mn3 N13.5 O12
• Title of publication: Coordination Modulated On-Off Switching of Flexibility in a Metal-organic Framework
• Authors of publication: Albalad, jorge; Peralta, Ricardo; Huxley, Michael; Tsoukatos, Steven; Shi, Zhaolin; Zhang, Yue-Biao; Evans, Jack D.; Sumby, Christopher J.; Doonan, Christian J.
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 12.374 ± 0.003 Å
• b: 32.954 ± 0.007 Å
• c: 25.956 ± 0.005 Å
• α: 90°
• β: 94.92 ± 0.03°
• γ: 90°
• Cell volume: 10545 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.1478
• Residual factor for significantly intense reflections: 0.1106
• Weighted residual factors for significantly intense reflections: 0.3192
• Weighted residual factors for all reflections included in the refinement: 0.3501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.186
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No