Information card for entry 7106669

Structure parameters

• Formula: C16 H10.5 O11.25 Sc2
• Calculated formula: C16 H6 O10 Sc2
• Title of publication: Highly Porous and Robust Scandium-based Metal-Organic Frameworks for Hydrogen Storage
• Authors of publication: Ilich A. Ibarra; Sihai Yang; Xiang Lin; Alexander J. Blake; Pierre J. Rizkallah; Harriott Nowell; David R. Allan; Neil R. Champness; Peter Hubberstey; Martin Schroder
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 8304
• a: 15.347 ± 0.005 Å
• b: 15.347 ± 0.005 Å
• c: 12.3845 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2916.9 ± 1.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 98
• Hermann-Mauguin space group symbol: I 41 2 2
• Hall space group symbol: I 4bw 2bw
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.6893 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No