Information card for entry 1564781

Structure parameters

• Formula: C29.8 H49.4 N2 O11.9 Zn2
• Calculated formula: C22 H26 N2 O8 Zn2
• Title of publication: Guest-mediated phase transitions in a flexible pillared-layered metal‒organic framework under high-pressure
• Authors of publication: Turner, Gemma F.; McKellar, Scott C.; Allan, David R.; Cheetham, Anthony K.; Henke, Sebastian; Moggach, Stephen A.
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 10.9135 ± 0.00004 Å
• b: 10.9135 ± 0.00004 Å
• c: 9.626 ± 0.00004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1146.5 ± 0.008 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Ambient diffracton pressure: 101 kPa
• Number of distinct elements: 5
• Space group number: 123
• Hermann-Mauguin space group symbol: P 4/m m m
• Hall space group symbol: -P 4 2
• Residual factor for all reflections: 0.0246
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for all reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.0668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0364
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No