Information card for entry 1558961

Structure parameters

• Chemical name: NJU-Bai61
• Formula: C33 H45 Cu13 I11 N12 O7
• Calculated formula: C33 H45 Cu13 I11 N12 O7
• Title of publication: Formation of a Mixed-Valence Cu(I)/Cu(II) Metal-Organic Framework with the Full Light Spectrum and High Selectivity of CO2 Photoreduction into CH4
• Authors of publication: Gao, Yajun; Bai, Junfeng; Zhang, Lei; Gu, Yuming; Zhang, Wen-Wei; Pan, Yi; Fang, Wei-hai; Ma, Jing; Lan, Ya-Qian
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 25.1585 ± 0.0014 Å
• b: 25.1585 ± 0.0014 Å
• c: 25.1585 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15924.1 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 217
• Hermann-Mauguin space group symbol: I -4 3 m
• Hall space group symbol: I -4 2 3
• Residual factor for all reflections: 0.0766
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1819
• Weighted residual factors for all reflections included in the refinement: 0.1992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.184
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No