Information card for entry 4121945

Structure parameters

• Formula: C25.125 H16.5 O13.125 Sc2
• Calculated formula: C26.056 H12 O14.056 Sc2
• Title of publication: Stabilization of Scandium Terephthalate MOFs against Reversible Amorphization and Structural Phase Transition by Guest Uptake at Extreme Pressure.
• Authors of publication: Graham, Alexander J.; Banu, Ana-Maria; Düren, Tina; Greenaway, Alex; McKellar, Scott C.; Mowat, John P. S.; Ward, Kenneth; Wright, Paul A.; Moggach, Stephen A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 24
• Pages of publication: 8606 - 8613
• a: 8.7977 ± 0.0003 Å
• b: 20.7323 ± 0.001 Å
• c: 34.3652 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6268.1 ± 0.4 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: 0.0823
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections: 0.17
• Weighted residual factors for significantly intense reflections: 0.1523
• Weighted residual factors for all reflections included in the refinement: 0.17
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9247
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No