Information card for entry 1564928

Structure parameters

• Formula: C87 H90 Br Cu Mn3 N12 O12
• Calculated formula: C87 H90 Br Cu 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: 12.335 ± 0.003 Å
• b: 33.732 ± 0.007 Å
• c: 13.089 ± 0.003 Å
• α: 90°
• β: 93.23 ± 0.03°
• γ: 90°
• Cell volume: 5437 ± 2 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: 0.2891
• Residual factor for significantly intense reflections: 0.1624
• Weighted residual factors for significantly intense reflections: 0.4192
• Weighted residual factors for all reflections included in the refinement: 0.4936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No