Information card for entry 1564771

Structure parameters

• Formula: C45.8 H97.4 N2 O19.9 Zn2
• Calculated formula: C22 H24 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: 14.176 ± 0.003 Å
• b: 16.361 ± 0.003 Å
• c: 9.6086 ± 0.0011 Å
• α: 90°
• β: 92.168 ± 0.01°
• γ: 90°
• Cell volume: 2227 ± 0.7 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Ambient diffracton pressure: 2100000 kPa
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.2172
• Residual factor for significantly intense reflections: 0.1765
• Weighted residual factors for all reflections: 0.4931
• Weighted residual factors for significantly intense reflections: 0.4515
• Weighted residual factors for all reflections included in the refinement: 0.377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No