Information card for entry 4504072

Structure parameters

• Formula: Cl4 H74 Na6 Ni6 O98 W18
• Calculated formula: Cl4 Na6 Ni6 O98 W18
• SMILES: O=[W]1234O[W]567(=O)O[W]89(=O)(O1)O[W]1%10%11(O[W]%12%13(=O)(O8)O[W]8%14(=O)(O5)[O]5[Ni]%15%16%17([OH2])[O]%12[Ni]%12%18%19([O]=%11)[O]%11[W]%20%21%22([OH2])[O]=[W]%23%24%25(=O)O[W]%26%27%28(=O)O[W]%29%30(=O)(O%23)O[W]%23%31%32(=O)O[W]%33(=O)(O%27)(O[W]%27(=O)(O%26)(O[W](=O)(O%24)(O%21)(=[O]%12)[O]%22%25[Ni]%12([O]%28%33%27)[O]%30%32[W](=O)(O%29)(O%23)(O%20)[O]%20[Ni]%215([O]=%31)([O]=[W]5(O6)([O]78[Ni]6([O]91%13)[O]14[W]4(=O)(O2)(O[W]1(=O)(O3)(O%10)=[O][Ni]%11%20([OH2])([O]=4)[O]%18%216)O5)(=O)O%14)[O]%17%19%12)=[O]%15)=[O]%16)=O.[Cl-].[Cl-].[Na+].O.O.[Na+].O.O.O.O.[Na+].O.O.O.O.O.O.O.O.O.O.[Cl-].[Cl-].[Na+].O.O.[Na+].O.O.O.O.[Na+].O.O.O.O.O.O
• Title of publication: A Novel Polyoxotungstate [Ni4(H2O)2(α-NiW9O34)2]16-Based on an Old Structure with a New Component
• Authors of publication: Wang, Jingping; Ma, Pengtao; Shen, Yue; Niu, Jingyang
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 4
• Pages of publication: 603
• a: 12.8865 ± 0.0015 Å
• b: 16.3849 ± 0.0019 Å
• c: 21.553 ± 0.003 Å
• α: 90°
• β: 104.326 ± 0.002°
• γ: 90°
• Cell volume: 4409.3 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0717
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No