Information card for entry 7046249

Structure parameters

• Formula: C102 H69 Cu6 N3 O30
• Calculated formula: C102 H57 Cu6 N3 O30
• Title of publication: A metal-organic framework based on a custom-designed diisophthalate ligand exhibiting excellent hydrostability and highly selective adsorption of C₂H₂ and CO₂ over CH₄.
• Authors of publication: Wang, Yao; He, Minghui; Gao, Xiaoxia; Li, Saidan; He, Yabing
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 21
• Pages of publication: 7213 - 7221
• a: 30.914 ± 0.0007 Å
• b: 30.914 ± 0.0007 Å
• c: 30.914 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 29543.7 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 87
• Hermann-Mauguin space group symbol: I 4/m
• Hall space group symbol: -I 4
• Residual factor for all reflections: 0.1658
• Residual factor for significantly intense reflections: 0.1355
• Weighted residual factors for significantly intense reflections: 0.3432
• Weighted residual factors for all reflections included in the refinement: 0.3786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No