Information card for entry 1548040

Structure parameters

• Formula: C14 H8 Ca O6 S Xe0.42
• Calculated formula: C14 H8 Ca O6 S Xe0.421
• Title of publication: Metal-organic framework with optimally selective xenon adsorption and separation
• Authors of publication: Debasis Banerjee; Cory M. Simon; Anna M. Plonka; Radha K. Motkuri; Jian Liu; Xianyin Chen; Berend Smit; John B. Parise; Maciej Haranczyk; Praveen K. Thallapally
• Journal of publication: Nature Communications
• Year of publication: 2016
• Journal volume: 7
• Pages of publication: 11831
• a: 11.6193 ± 0.0005 Å
• b: 5.5667 ± 0.0002 Å
• c: 22.9312 ± 0.001 Å
• α: 90°
• β: 100.897 ± 0.004°
• γ: 90°
• Cell volume: 1456.47 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0835
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.2105
• Weighted residual factors for all reflections included in the refinement: 0.2231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.325
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No