Information card for entry 7106668

Structure parameters

• Formula: C6 H8.2 O7.6 S Sc
• Calculated formula: C6 H3 O5 S Sc
• 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: 22.605 ± 0.004 Å
• b: 22.605 ± 0.004 Å
• c: 12.474 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6374 ± 1.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 141
• Hermann-Mauguin space group symbol: I 41/a m d :2
• Hall space group symbol: -I 4bd 2
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.177
• Weighted residual factors for all reflections included in the refinement: 0.182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.23
• Diffraction radiation wavelength: 0.6939 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No