Information card for entry 4510629

Structure parameters

• Formula: C13 H91 As2 Cl1.5 N13 Na0.5 Ni3 O74 W17
• Calculated formula: C13 H52 As2 Cl1.5 N13 Na0.5 Ni3 O74 W17
• SMILES: C(CN)[NH2][Ni]1234[O]=[W]567(=O)O[W]89%10(=O)=[O][Ni]%11%12%13%14[O]=[W]%15%16(O9)(=O)[O]9[As]%17(=[O]2%11[Ni]2%11%18([O]4[W]4%19%20(=O)O[W]%21%22(=O)([O]3%13)O[W]3%13(=O)(O%12)O[W]%12%23(=O)(O%21)O[W]%21(=O)(O3)(O[W]3%24(O[W]%25(O%19)(O[W](=O)(O%12)(O4)(O3)[O]%20%25[As](=[O]%142)([O]%22%13%23)[O]%21%24)(O%11)=O)(=O)=O)=O)O[W]234(O[W]%11(=O)(O1)(O5)O[W]1(O[W](O8)(O6)(=O)O[W](=O)(O1)(O%15)O[W]9(=O)(O4)(O%16)O%18)([O]%172%11)(=O)O3)=O)[O]7%10.C(CN)N.NCCN.[Na+].O.C(N)CN.C(CN)N.O.O.O.O.NCCN.NCCN.O.O.O.[Cl-].[Cl-].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: 13.2557 ± 0.0014 Å
• b: 17.1985 ± 0.0019 Å
• c: 22.291 ± 0.002 Å
• α: 73.312 ± 0.002°
• β: 74.903 ± 0.002°
• γ: 80.82 ± 0.002°
• Cell volume: 4680 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.077
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1312
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No