Information card for entry 7107464

Structure parameters

• Formula: C32 H22 Cu3 N2 O17
• Calculated formula: C32 H22 Cu3 N2 O17
• Title of publication: Highly selective CO2 capture of an agw-type metal-organic framework with inserted amides: experimental and theoretical studies
• Authors of publication: Jingui Duan; Zhen Yang; Junfeng Bai; Baishu Zheng; Yizhi Li; Shuhua Li
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 3058
• a: 18.701 ± 0.002 Å
• b: 18.701 ± 0.002 Å
• c: 49.754 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 15069 ± 3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 194
• Hermann-Mauguin space group symbol: P 63/m m c
• Hall space group symbol: -P 6c 2c
• Residual factor for all reflections: 0.0741
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No