Information card for entry 7060599

Structure parameters

• Formula: C106 H100 N8 O25 S8 Zn2
• Calculated formula: C106 H100 N8 O25 S8 Zn2
• Title of publication: Using geometric simulation software ‘GASP’ to model conformational flexibility in a family of zinc metal‒organic frameworks
• Authors of publication: Gee, William J.; Wells, Stephen A.; Teat, Simon J.; Raithby, Paul R.; Burrows, Andrew D.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 19
• Pages of publication: 8728 - 8737
• a: 15.823 ± 0.004 Å
• b: 16.228 ± 0.005 Å
• c: 22.53 ± 0.006 Å
• α: 90°
• β: 108.133 ± 0.004°
• γ: 90°
• Cell volume: 5498 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1583
• Residual factor for significantly intense reflections: 0.1087
• Weighted residual factors for significantly intense reflections: 0.2802
• Weighted residual factors for all reflections included in the refinement: 0.3224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No