Information card for entry 1564772

Structure parameters

• Formula: C37.6 H72.8 N2 O15.8 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: 10.9805 ± 0.0016 Å
• b: 10.9805 ± 0.0016 Å
• c: 9.722 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1172.2 ± 0.3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Ambient diffracton pressure: 310000 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: 0.0976
• Residual factor for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections: 0.2024
• Weighted residual factors for significantly intense reflections: 0.1709
• Weighted residual factors for all reflections included in the refinement: 0.1895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No