Information card for entry 4003191

Structure parameters

• Formula: C12 H6 O6 Sc
• Calculated formula: C12 H6 O6 Sc
• Title of publication: Pore Shape Modification of a Microporous Metal‒Organic Framework Using High Pressure: Accessing a New Phase with Oversized Guest Molecules
• Authors of publication: McKellar, Scott C.; Sotelo, Jorge; Greenaway, Alex; Mowat, John P. S.; Kvam, Odin; Morrison, Carole A.; Wright, Paul A.; Moggach, Stephen A.
• Journal of publication: Chemistry of Materials
• Year of publication: 2016
• Journal volume: 28
• Journal issue: 2
• Pages of publication: 466
• a: 8.7442 ± 0.0006 Å
• b: 20.7536 ± 0.0014 Å
• c: 34.333 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6230.5 ± 0.7 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• 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: 0.1568
• Residual factor for significantly intense reflections: 0.124
• Weighted residual factors for all reflections: 0.3313
• Weighted residual factors for significantly intense reflections: 0.3159
• Weighted residual factors for all reflections included in the refinement: 0.3313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0478
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No