Information card for entry 4340651

Structure parameters

• Formula: C42 H20 O22 S3 Zr3
• Calculated formula: C42 H18 O22 S3 Zr3
• Title of publication: Tuning CO2 Selective Adsorption over N2 and CH4 in UiO-67 Analogues through Ligand Functionalization.
• Authors of publication: Wang, Bin; Huang, Hongliang; Lv, Xiu-Liang; Xie, Yabo; Li, Ming; Li, Jian-Rong
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 17
• Pages of publication: 9254 - 9259
• a: 26.3478 ± 0.0001 Å
• b: 26.3478 ± 0.0001 Å
• c: 26.3478 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 18290.8 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No