Information card for entry 7713557

Structure parameters

• Formula: C91 H179 Cu3 O101 Ti29
• Calculated formula: C91 H179 Cu3 O101 Ti29
• 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: 24.5562 ± 0.0014 Å
• b: 29.6251 ± 0.0015 Å
• c: 30.6831 ± 0.0017 Å
• α: 90°
• β: 111.029 ± 0.007°
• γ: 90°
• Cell volume: 20835 ± 2 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1878
• Residual factor for significantly intense reflections: 0.0957
• Weighted residual factors for significantly intense reflections: 0.2816
• Weighted residual factors for all reflections included in the refinement: 0.343
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.3405 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No