Information card for entry 7130745

Structure parameters

• Formula: C14.6 H12.4 O6 Sc
• Calculated formula: C12 H6 O6 Sc
• Title of publication: Pressure and Guest-Mediated Pore Shape Modification in a Small Pore MOF to 1200 bar
• Authors of publication: McMonagle, Charles J.; Turner, Gemma; Jones, Isabelle; Allan, David Robert; Warren, Mark R.; Kamenev, K.; Parsons, Simon; Wright, Paul; Moggach, Stephen A.
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 8.7604 ± 0.0003 Å
• b: 20.7351 ± 0.0005 Å
• c: 34.3174 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6233.7 ± 0.3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Ambient diffracton pressure: 80000 kPa
• Number of distinct elements: 4
• Space group number: 70
• Hermann-Mauguin space group symbol: F d d d :2
• Hall space group symbol: -F 2uv 2vw
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for all reflections: 0.1074
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No