Information card for entry 1564931

Structure parameters

• Formula: C75 H66 Cl0 Cu0 Mn3 N12 O12
• Calculated formula: C75 H66 Mn3 N12 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: 12.341 ± 0.003 Å
• b: 12.924 ± 0.003 Å
• c: 27.121 ± 0.005 Å
• α: 96.83 ± 0.03°
• β: 91.48 ± 0.03°
• γ: 90.6 ± 0.03°
• Cell volume: 4293.1 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.2557
• Residual factor for significantly intense reflections: 0.1789
• Weighted residual factors for significantly intense reflections: 0.4393
• Weighted residual factors for all reflections included in the refinement: 0.5042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No