Information card for entry 4510630

Structure parameters

• Formula: C12 H68 As2 N12 Ni4 O78 W18
• Calculated formula: C12 H48 As2 N12 Ni4 O78 W18
• SMILES: C(CN)[NH2][Ni]1234[O]=[W]567(=O)O[W]89(O[W]%10(O5)(O[W]5%11(=O)O[W]%12%13%14([O]%15[Ni]%16%17%18%19[O]=[W](=O)(O%12)(O5)(O6)[O]%13=[As]5([O]78)[O]2%16[Ni]2678[O]=[W]%12%13(=O)(O9)O[W](=O)(O%10)(O[W](=O)([O]2[Ni]29%15([NH2]CCN)[O]=[W]%10%15%16(=O)O[W]%20%21(=O)(O[W]%22(=O)(O%10)O[W]%10%23(=O)O[W]%24(=O)(=[O]%17)(O%20)O[W]%17(=O)(O%10)([O]3%18)O[W]3%10(=O)([O]47)O[W](=O)(=[O]6)(O[W](=O)(O%23)(O%22)O3)(=[O]%15)[O]%10=[As]([O]%16%21)([O]%24%17)[O]%1989)=[O]2)(O%12)(O%14)[O]5%13)O%11)=O)=O)(=[O]1)=O.C(CN)N.C(CN)N.O.O.O.O.O.C(CN)N.C(CN)N.O.O.O.O.O
• Title of publication: A Series of Arsenotungstates Based on the [HAs2W8O31]7‒Building Block: Syntheses by Control of the Reaction Process
• Authors of publication: Yang, Lei; Ma, Xiang; Ma, Pengtao; Hua, Jiai; Niu, Jingyang
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 7
• Pages of publication: 2982
• a: 16.933 ± 0.006 Å
• b: 14.724 ± 0.005 Å
• c: 18.359 ± 0.005 Å
• α: 90°
• β: 120.21 ± 0.02°
• γ: 90°
• Cell volume: 3956 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.0656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No