Information card for entry 7223459

Structure parameters

• Formula: C52 H58 As8 N16 Ni2 O49 V14
• Calculated formula: C52 H44 As8 N16 Ni2 O49 V14
• SMILES: c1c[n]2[Ni]34([n]5c([nH]cc5)c5[n]4cc[nH]5)([n]4ccccc4c4cccc[n]34)[n]3ccccc3c2cc1.[O]=[V]123[O]4[As]5[O]6[V]78(=O)[O]9[V]%10(=O)([O]28)[O]3[V]23([O]%10[As]8O[As]9[O]9[V]%10%11(=O)[O]%12[V]9%13([O]9[As]%14[O]%15[V]%16%17([O]%18[As]%19O[As]([O]1[V]41([O]4[V]%20(=O)([O]1%19)[O]%17[V]1%15(=O)[O]%20[V]%15([O]1[As]%12O%14)(=O)[O]([V]6(=O)([O]%11%15)[O]7%10)[As]4O5)=O)[O]3[V]1%18(=O)[O]2[V]9(=O)([O]8%13)[O]1%16)=O)=O)=O.O.O.O.c12cccc[n]1[Ni]13([n]4c(cccc4)c4[n]3cccc4)([n]3c(c4[n]1cc[nH]4)[nH]cc3)[n]1ccccc21.O.O.O.O
• Title of publication: New self-assembly hybrid compounds based on arsenic‒vanadium clusters and transition metal mixed-organic-ligand complexes
• Authors of publication: Guo, Hai-Yang; Li, Zhi-Fang; Zhang, Xiao; Fu, Li-Wei; Hu, Yang-Yang; Guo, Lan-Lan; Cui, Xiao-Bing; Huo, Qi-Sheng; Xu, Ji-Qing
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 4
• Pages of publication: 566
• a: 15.5647 ± 0.001 Å
• b: 15.5647 ± 0.001 Å
• c: 38.904 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9424.9 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1694
• Residual factor for significantly intense reflections: 0.0809
• Weighted residual factors for significantly intense reflections: 0.222
• Weighted residual factors for all reflections included in the refinement: 0.2892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No