Information card for entry 7713555

Structure parameters

• Formula: C52 H114 Cu3 O29 Ti6
• Calculated formula: C52 H114 Cu3 O29 Ti6
• Title of publication: Ligands dependent structural diversity and optimizable CO2 chemical fixation activities of Cu-doped polyoxo-titanium clusters
• Authors of publication: Lin, Xin; Yu, Yinghua; Chen, Guang-Hui; Li, Qiao-Hong; Zhang, Lei; Zhang, Jian
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 12.9989 ± 0.0003 Å
• b: 14.2479 ± 0.0003 Å
• c: 23.6414 ± 0.0003 Å
• α: 87.179 ± 0.002°
• β: 82.799 ± 0.002°
• γ: 72.186 ± 0.002°
• Cell volume: 4135.47 ± 0.15 ų
• Cell temperature: 289.99 ± 0.1 K
• Ambient diffraction temperature: 289.99 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1524
• Residual factor for significantly intense reflections: 0.0844
• Weighted residual factors for significantly intense reflections: 0.1932
• Weighted residual factors for all reflections included in the refinement: 0.2244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.3405 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No