Information card for entry 2021401

Structure parameters

• Chemical name: Dodecasodium acetato(arsenotungstato)triaquacarbonato(ditungstato)sodiumdiyttrium dodecahyrate
• Formula: C3 As2 Na12 O113 W20 Y2
• Calculated formula: C3 As2 Na12 O113 W20 Y2
• SMILES: [W]1234(=O)O[W]567(=O)O[W]89(=O)(O1)O[W]1%10%11(O[W]%12%13(O6)([O]67[W]7(O5)(O[W]5%14(O3)(O[W]3%15(O2)(O[W](O8)(=O)(O1)([O]9%10[As]6[O]453)O[W]1(O%15)(=O)(=O)[O]2[Y]34([O]=%12)([O]=%11)([OH2])([OH2])[O]5[Y]68([O]=%14)([OH2])([O]([W]9(O1)(=O)(=O)O[W]1%10%11(=O)O[W]%12%14(O9)(=O)O[W]9%15(=[O]6)(=O)O[W]6%16(=[O]8)(=O)O[W]8%17(=[O]4)(=O)O[W]4(=[O]3)(=O)(O1)[O]1%10[W]3(O4)(O%11)(O[W]4([O]68[As]1[O]9%12[W](O%14)(O%15)(O3)(O4)=O)(O%16)(O%17)=O)=O)=C25)([O]=7)OC(=O)C)=O)=O)(=O)O%13)=O)=O.[Na+].[Na+].O.[Na+].O.[Na+].O.[Na+].O.[Na+].O.[Na+].O.[Na+].O.[Na+].O.[Na+].[Na+].O.[Na+].O.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: Synthesis and characterization of carbonate-encapsulated ytterbium- and yttrium-containing polyoxotungstates
• Authors of publication: Kaushik, Reetam; Khan, Imran; Saini, Mukesh Kumar; Hussain, Firasat; Sadakane, Masahiro
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 11
• Pages of publication: 1355 - 1361
• a: 13.3054 ± 0.0004 Å
• b: 18.0281 ± 0.0006 Å
• c: 22.4544 ± 0.0005 Å
• α: 91.09 ± 0.002°
• β: 92.169 ± 0.002°
• γ: 108.155 ± 0.003°
• Cell volume: 5111.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1066
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No