Information card for entry 4002691

Structure parameters

• Common name: SBMOF1_C2H2
• Formula: C14.69 H8.69 Ca O6 S
• Calculated formula: C14.69 H8.69 Ca O6 S
• Title of publication: Light Hydrocarbon Adsorption Mechanisms in Two Calcium-Based Microporous Metal Organic Frameworks
• Authors of publication: Plonka, Anna M.; Chen, Xianyin; Wang, Hao; Krishna, Rajamani; Dong, Xinglong; Banerjee, Debasis; Woerner, William R.; Han, Yu; Li, Jing; Parise, John B.
• Journal of publication: Chemistry of Materials
• Year of publication: 2016
• Journal volume: 28
• Journal issue: 6
• Pages of publication: 1636 - 1646
• a: 11.6583 ± 0.0003 Å
• b: 5.5671 ± 0.0001 Å
• c: 22.911 ± 0.0006 Å
• α: 90°
• β: 100.901 ± 0.002°
• γ: 90°
• Cell volume: 1460.16 ± 0.06 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: 0.0569
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No