Information card for entry 7003082

Structure parameters

• Formula: Cu4.5 H80 K9 Na2 O102 Si2 W16
• Calculated formula: Cu4 K4 O81 Si2 W16
• SMILES: [K+].O=[W]1234=[O][Cu]5([OH2])[O]6[Cu]78[O]5[W]59%10(=O)O[W]%11%12%13(=O)=[O][Cu]%14%15[O]%16[Cu]([O]=[W]%17%18%19(O[W]%20%21(O[W]%22%23([O]%19%20[Si]%16([O]5[W](=[O]8)(O%17)(=O)(O%10)O%22)[O]5%13[W](O%21)(=O)(O%12)(=O)O[W]5(O%11)(=O)(O%23)O9)(=O)O%18)(=O)=O)=O)([OH2])[O]%14[W]589([O]%10[W](=[O]%15)(O1)(=O)(O5)O[W]15(O[W]%11(O[W]%12%13(=O)([O]%14([W](O9)(=[O]7)(=O)(O%12)O[W]%14(O%13)(=O)(O5)O8)[Si]6%10[O]41%11)=O)(=O)(O3)=O)(=O)O2)=O.O.O.[K+].O.O.O.O.O.O.O.O.O.[K+].O.[K+].O.O.O.O.O
• Title of publication: Synthesis, structure and magnetism of a new dimeric silicotungstate: K9Na2Cu0.5[γ-Cu2(H2O)SiW8O31]2·38H2O
• Authors of publication: Luo, Zhen; Kögerler, Paul; Cao, Rui; Hakim, Imroz; Hill, Craig L.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 1
• Pages of publication: 54
• a: 10.8173 ± 0.0009 Å
• b: 19.5927 ± 0.0017 Å
• c: 18.2517 ± 0.0016 Å
• α: 90°
• β: 90.165 ± 0.002°
• γ: 90°
• Cell volume: 3868.3 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0482
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No