Information card for entry 4002695

Structure parameters

• Common name: SBMOF1_C2H2
• Formula: C36.93 H25.86 Ca O8
• Calculated formula: C36.93 H25.86 Ca O8
• 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: 5.1803 ± 0.0003 Å
• b: 10.6508 ± 0.0005 Å
• c: 15.2914 ± 0.0006 Å
• α: 82.591 ± 0.004°
• β: 85.945 ± 0.004°
• γ: 82.739 ± 0.004°
• Cell volume: 828.67 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No