Information card for entry 4301500

Structure parameters

• Formula: C36 H125.4 K1.5 Na0.25 O136.7 P2 Ru9 W18
• Calculated formula: C36 H54 K1.5 Na0.25 O136.7 P2 Ru9 W18
• SMILES: C1(=[O][Ru]234([OH2])OC(C)=[O][Ru]56(O1)([OH2])[O]=C(O[Ru]([OH2])([O]=C(C)O2)(OC(C)=[O]3)([O]=C(O5)C)[O]46)C)C.[K+].O=[W]1234O[W]567(=O)O[W]89(O[W]%10%11%12(O[W]%13%14%15(=O)O[W]%16%17%18(=O)O[W]%19(O6)(O[W]6%20(O5)(O[W]5%21(O3)(O[W]3%22(O2)(O[W](O8)(O%10)(=O)(O[W]28(O[W]%10%23(O3)(O[W]3%24(O5)([O]5=P([O]%13%16)([O]8%23)[O]8%13[W]%16(O2)(O%15)(O[W]8(O%10)(O3)(O[W]%13(O[W]5(=O)(O6)(O%24)O%17)(O%18)(O%16)=O)=O)=O)=O)=O)(O%14)=O)[O]%22P(=[O]%20%21)([O]%12%19)[O]479)=O)=O)=O)(=O)O%11)=O)(O1)=O.[K+].[Na+].O.O.O.C1(=[O][Ru]234([O]5[Ru]6(OC(=[O][Ru]5([O]=C(O3)C)([OH2])(O1)OC(=[O]6)C)C)(OC(=[O]2)C)([OH2])[O]=C(C)O4)[OH2])C.C1(=[O][Ru]234([OH2])[O]5[Ru]6([OH2])(O1)([O]=C(C)[O]3)OC(=[O][Ru]5([OH2])(OC(=[O]2)C)(OC(=[O]6)C)[O]=C(C)O4)C)C.O.O.O.O.O.O.O.O.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: 17.7646 ± 0.0006 Å
• b: 29.571 ± 0.0012 Å
• c: 29.7274 ± 0.001 Å
• α: 90°
• β: 91.748 ± 0.002°
• γ: 90°
• Cell volume: 15609 ± 1 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: 0.1039
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.1634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No