Information card for entry 7124090

Structure parameters

• Formula: C16 H64 Cu5 N16 Na4 O59 Ta12
• Calculated formula: C16 H64 Cu5 N16 Na4 O59 Ta12
• SMILES: [Ta]12345[O]6[Ta]789([O]%10[Cu]%116([NH2]CC[NH2]%11)([O]=[Ta]6%11%12%13[O]%14[Ta]%15%16%17([O]%18[Cu]%19%14([O]=1)([NH2]CC[NH2]%19)[O]%12[Ta]1%12%18([O]%14%18%11%15[Ta]%11(O%16)(O[Ta]%14(O6)(O%17)(=O)O[Ta]%18(O%13)(O%12)(O%11)=O)(=O)O1)=O)=O)[O]4[Ta]14%10([O]6%1037[Ta]3(O8)(O[Ta]6(O2)(O9)(=O)O[Ta]%10(O5)(O4)(O3)=O)(=O)O1)=O)=O.[Cu]12([NH2]CC[NH2]1)[NH2]CC[NH2]2.[Cu]12([NH2]CC[NH2]1)[NH2]CC[NH2]2.[Cu]12([NH2]CC[NH2]1)[NH2]CC[NH2]2.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Inorganic-Organic Hybrid High-dimensional Polyoxotantalates and Their Structural Transformations Triggered by Water
• Authors of publication: Li, Zhong; Zhang, Jing; Lin, Li-Dan; Liu, Jin-Hua; Li, Xin-Xiong; Zheng, Shou-Tian
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 15.6559 ± 0.0011 Å
• b: 19.7079 ± 0.0014 Å
• c: 14.941 ± 0.001 Å
• α: 90°
• β: 94.207 ± 0.001°
• γ: 90°
• Cell volume: 4597.5 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No