Information card for entry 7213938

Structure parameters

• Formula: C96 H66 As8 Cu4 N16 O43 V14
• Calculated formula: C96 H64 As8 Cu4 N16 O43 V14
• SMILES: c1ccc2ccc3ccc[n]4c3c2[n]1[Cu]14[n]2cccc3ccc4ccc[n]1c4c23.[n]12cccc3ccc4ccc[n](c4c13)[Cu]12[n]2cccc3ccc4ccc[n]1c4c23.O1[As]2[O]3[V]45([O]6[V]78(=O)[O]9[V]%10%11([O]7[V]7%12(=O)[O]%11[V]%11%13(=O)[O]%10[As]%10O[As]9[O]4[V]43([O]%10[V]39([O]%10[V]%14%15(=O)[O]%16[V]%17(=O)([O]%15[As]1[O]43)[O]2[V]12(=O)[O]%17[V]3%16(=O)[O]4[As]%15[O]%14[V]%10([O]%11[As](O%15)[O]7[V]74([O]3[As]3O[As]([O]8[V]6([O]13)([O]52)=O)[O]%127)=O)([O]%139)=O)=O)=O)=O)=O.O.c1ccc2ccc3ccc[n]4c3c2[n]1[Cu]14[n]2cccc3ccc4ccc[n]1c4c23.[n]12cccc3ccc4ccc[n](c4c13)[Cu]12[n]2cccc3ccc4ccc[n]1c4c23
• Title of publication: The synthesis and characterization of three organic‒inorganic hybrids based on different transition metal complexes and {As8V14O42(H2O)} clusters
• Authors of publication: Guo, Hai-Yang; Li, Zhi-Fang; Zhao, De-Chuan; Hu, Yang-Yang; Xiao, Li-Na; Cui, Xiao-Bing; Guan, Jing-Qi; Xu, Ji-Qing
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 11
• Pages of publication: 2251
• a: 26.4776 ± 0.0012 Å
• b: 16.8267 ± 0.0011 Å
• c: 27.5248 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12263.1 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 41
• Hermann-Mauguin space group symbol: A b a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.0894
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1337
• Weighted residual factors for all reflections included in the refinement: 0.1519
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No