Information card for entry 1557250

Structure parameters

• Formula: C97.5 H111 Mn3 N12 O19.5
• Calculated formula: C75 H66 Mn3 N12 O12
• Title of publication: MOF matrix isolation: cooperative conformational mobility enables reliable single crystal transformations.
• Authors of publication: Peralta, Ricardo A.; Huxley, Michael T.; Young, Rosemary J.; Linder-Patton, Oliver M; Evans, Jack D.; Doonan, Christian J.; Sumby, Christopher J.
• Journal of publication: Faraday discussions
• Year of publication: 2021
• Journal volume: 225
• Journal issue: 0
• Pages of publication: 84 - 99
• a: 12.307 ± 0.003 Å
• b: 31.637 ± 0.006 Å
• c: 13.006 ± 0.003 Å
• α: 90°
• β: 92.1 ± 0.03°
• γ: 90°
• Cell volume: 5061 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1086
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.2023
• Weighted residual factors for all reflections included in the refinement: 0.2198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.7108 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No