Information card for entry 4119583

Structure parameters

• Formula: C14 H16 O23.13 S4 Sc3
• Calculated formula: C14 H16 O23.128 S4 Sc3
• Title of publication: H3O2 Bridging Ligand in a Metal-Organic Framework. Insight into the Aqua-Hydroxo\λeftarrow\ρightarrowHydroxyl Equilibrium: A Combined Experimental and Theoretical Study
• Authors of publication: Richard F. D'Vries; Victor A. de la Peña-O'Shea; Natalia Snejko; Marta Iglesias; Enrique Gutiérrez-Puebla; M. Angeles Monge
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 5782 - 5792
• a: 7.5148 ± 0.0012 Å
• b: 9.527 ± 0.0015 Å
• c: 10.2296 ± 0.0016 Å
• α: 69.198 ± 0.002°
• β: 85.365 ± 0.003°
• γ: 82.458 ± 0.003°
• Cell volume: 678.25 ± 0.19 ų
• Cell temperature: 571 ± 2 K
• Ambient diffraction temperature: 571 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No