Information card for entry 7020832

Structure parameters

• Formula: H76 Na2 Ni12 O109 Si2 W18
• Calculated formula: Na2 Ni12 O109 Si2 W18
• SMILES: O=[W]1234O[W]5678[O]9[Ni]%10%11([O]%12[W]%13%14(=O)(O6)O[W]6%15(=O)(O2)O[W]2%16(=O)([O]%17[Ni]%18%19%12([O]%12%20[Si]%21([O]47[W]47(=[O][Ni]%22%23([O]%24[W]%25%26%27(=O)O[W]%28%29%30(=[O][Ni]%31%32([O]7[Ni]9%12([O]%11%18)[O]%32[Ni]79%20([O]([W]%11%12(=O)(O[W]%18(=O)(O[W](O%11)(O4)([O]%21%12%18)(=O)[O]%317)(O6)O3)O2)[Ni]%17([OH2])([OH2])([OH2])[O]%199)[OH2])([OH2])[OH2])[O]%22[Ni]234[O]6[W]79(=[O]%10)(O%29)O[W]%10%11(=O)(O%28)O[W]%12%17(=O)(O%25)O[W]%18%19(=O)([O]%20[Ni]%21%24([O]%222[Ni]2%24%25([O]([W]%28%29(=O)(O[W]%31(=O)(O[W](=O)([O]2[Ni]%20([OH2])([OH2])([OH2])[O]%21%25)(O%18)(O%28)[O]%29%31[Si]%22([O]%309%11)[O]%27%17%19)(O%12)O%10)O7)[Ni]6([O]=8)([O]4%24)([OH2])[OH2])[OH2])([O]%233)[OH2])O%26)([OH2])[OH2])(O5)O1)[O]%14%15%16)[OH2])O%13)([OH2])[OH2].[Na+].O.O.O.O.O.O.O.O.O.O.[Na+].O.O.O.O.O.O.O
• Title of publication: Combination between [B-α-SiW9O34] unit and triangular inorganic Ni6 core under hydrothermal conditions: from monomer to rare dimer with malposed dodeca-nickel centers.
• Authors of publication: Yang, Lei; Huo, Yu; Niu, Jingyang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 2
• Pages of publication: 364 - 367
• a: 16.7174 ± 0.0017 Å
• b: 18.2134 ± 0.0019 Å
• c: 15.0644 ± 0.0016 Å
• α: 90°
• β: 96.022 ± 0.002°
• γ: 90°
• Cell volume: 4561.5 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0527
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No