Information card for entry 7046545

Structure parameters

• Formula: C117 H164 Cu6 N16 O48
• Calculated formula: C69 H48 Cu6 O30
• Title of publication: Three ligand-originated MOF isomers: the positional effect of the methyl group on structures and selective C₂H₂/CH₄ and CO₂/CH₄ adsorption properties.
• Authors of publication: He, Minghui; Wang, Yao; Gao, Xiaoxia; Li, Saidan; He, Yabing
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 27
• Pages of publication: 8983 - 8991
• a: 24.8102 ± 0.0015 Å
• b: 33.4318 ± 0.0019 Å
• c: 18.3552 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15224.7 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.1345
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No