Information card for entry 7213937

Structure parameters

• Formula: C80 H66 As8 Cu4 N16 O43 V14
• Calculated formula: C80 H64 As8 Cu4 N16 O43 V14
• SMILES: c1cccc2c3cccc[n]3[Cu]3([n]12)[n]1ccccc1c1[n]3cccc1.O=[V]123[O]4[V]56(=O)[O]7[As]8O[As]4[O]4[V]9%10([O]8[V]8%11([O]%12[V]%13%14([O]%15[V]7%12(=O)[O]5[As]5[O]7[V]%12%16([O]([V]%17%18([O]2[V]2%19([O]1[V]14([O]9[V]4([O]%108)(=O)[O]8[V]9%10(=O)[O]%20[V]([O]%12%17)([O]%16[V]7%15(=O)[O]%13[As]%20O[As]([O]%11%14)[O]49)(=O)[O]%10[As]([O]%182)O[As]8[O]%191)=O)=O)=O)[As](O5)[O]36)=O)=O)=O)=O.O.c1cccc2c3cccc[n]3[Cu]3([n]12)[n]1ccccc1c1[n]3cccc1.c1cccc2c3cccc[n]3[Cu]3([n]12)[n]1ccccc1c1[n]3cccc1.c1cccc2c3cccc[n]3[Cu]3([n]12)[n]1ccccc1c1[n]3cccc1
• 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: 28.369 ± 0.004 Å
• b: 28.369 ± 0.004 Å
• c: 14.436 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11618 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1513
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1817
• Weighted residual factors for all reflections included in the refinement: 0.2244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No