Information card for entry 4301501

Structure parameters

• Formula: C12 H84 Ge K2 Na O86 Ru3 W12
• Calculated formula: C12 H18 Ge K1.65 Na0.2 O71.9 Ru3 W12
• SMILES: C1(C)=[O][Ru]234([OH2])OC(C)=[O][Ru]56(OC(=[O][Ru]([OH2])([O]46)(OC(=[O]2)C)([O]=C(C)O3)OC(C)=[O]5)C)(O1)[OH2].[K+].O=[W]1234O[W]567(=O)O[W]89%10(=O)O[W]%11%12(O5)(=O)O[W]5%13(O[W]%14%15(=O)(O[W]%16%17%18(O[W]%19%20(=O)(O%14)O[W]%14(O%11)(O5)(O[W]5(O[W]%11([O]%16([Ge]([O]%20%145)([O]79%12)[O]4%13%15)[W](O6)(O3)(O%11)(O%18)=O)(O%17)(=O)O%10)(O8)(O%19)=O)=O)=O)O2)(O1)=O.[K+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Large Cation-Anion Materials Based on Trinuclear Ruthenium(III) Salts of Keggin and Wells-Dawson Anions Having Water-Filled Channels
• Authors of publication: Masooma Ibrahim; Michael H. Dickman; Andreas Suchopar; Ulrich Kortz
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 1649 - 1654
• a: 14.3538 ± 0.0005 Å
• b: 18.0407 ± 0.0005 Å
• c: 31.8655 ± 0.001 Å
• α: 90°
• β: 100.472 ± 0.002°
• γ: 90°
• Cell volume: 8114.2 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• 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: 0.0972
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1502
• 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