Information card for entry 1540441

Structure parameters

• Formula: C15.19 H10.98 Ca O6 S
• Calculated formula: C15.108 H10.77 Ca O6 S
• Title of publication: Direct structural evidence of commensurate-to-incommensurate transition of hydrocarbon adsorption in a microporous metal organic framework
• Authors of publication: Banerjee, Debasis; Wang, Hao; Gong, Qihan; Plonka, Anna M.; Jagiello, Jacek; Wu, Haohan; Woerner, William R.; Emge, Thomas J.; Olson, David H.; Parise, John B.; Li, Jing
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 1
• Pages of publication: 759
• a: 11.8013 ± 0.0012 Å
• b: 5.5827 ± 0.0006 Å
• c: 22.723 ± 0.002 Å
• α: 90°
• β: 100.092 ± 0.002°
• γ: 90°
• Cell volume: 1473.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0643
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No