Information card for entry 7001427

Structure parameters

• Formula: As6 Cl3 Cs2.9 Gd6 H144 Na15.5 O278 W63
• Calculated formula: As6 Cl3 Cs2.9 Gd6 Na15.5 O278 W63
• SMILES: O=[W]123=[O][Er]4567([O]=[W]89%10(O[W]%11%12(O2)(=O)O[W]2%13(O[W]%14%15%16(O[W]%17%18(O[W]%19(O8)(=[O]4)(=O)[O]4%17[As]8[O]9%11[W]9(O%12)(O%10)(O[W]([O]2%158)(O%16)(O%13)(O[W]4(O%19)(O%18)(O9)=O)=O)=O)(O[W]24(O%14)(=[O]5)=[O][Er]589([O]=1)([OH2])([O]=[W]1%10%11(O[W]%12%13(O4)(O[W]4%14(O2)(O[W]2%15%16(O[W]%17%18%19(O[W]%20(O1)(=[O]5)(=[O][Er]15%21%22([O]=[W]%23%24%25%26O[W]%27%28%29(=[O][Er]%30%31%32([O]=[W]%33%34%35(O[W](=[O]6)(O%17)(O2)(=[O]8)O%33)=[O][Er]26([OH2])([OH2])([O]=%27)([O]=[W]8%17%27(O[W]%33%36(O[W]%37%38(O[W]%39%40%41(O[W]%42(O[W]%43%44%45(O[W]%46%47(O[W]%48%49(O[W]%50%51(O%35)(=[O]7)O[W]7%35(O%34)(=O)O[W]%34(O%43)(O%42)(=O)[O]%427[As]7[O]%48%50[W]%43(O%51)(O%49)(O[W]([O]%44%467)(O%47)(O%45)(O[W]%42(O%34)(O%35)(O%43)=O)=O)=O)(=O)=[O]%30)(=[O]%31)=O)=O)(=[O]%32)(=[O]6)O[W]67(=O)(O%39)O[W]%30(O8)(=[O]2)(=O)[O]26[As]6[O]%37%40[W]8(O%41)(O%38)(O[W]2(O%30)(O7)(O[W]([O]%17%336)(O%36)(O%27)(O8)=O)=O)=O)=O)(=O)O%28)(=[O][Er]267([OH2])([OH2])([O]=[W]8(=[O]%22)(O[W]%17%22%27(O[W]%28%30%31(O[W]%32(O[W]%33%34%35(O[W]%36%37(O[W]%38%39(O[W]%40%41(O%23)(O[W]%23%42(O[W]%43(O%33)(O%32)(=O)[O]%32%23[As]%23[O]%38%40[W]%33(O%41)(O%39)(O[W]%32(O%43)(O%42)(O[W]([O]%34%36%23)(O%37)(O%35)(O%33)=O)=O)=O)(O%24)=O)=O)(=[O]9)=[O]1)(=[O]5)=O)=O)(=[O]%21)(=[O]2)O[W]12(=O)(O%28)O[W]59(O[W]%21%23(O[W]%24(O%17)(O8)(=O)[O]8%21[As]%17[O]%22%30[W]%21(O%31)(O%27)(O[W]([O]15%17)(O9)(O2)(O[W]8(O%24)(O%23)(O%21)=O)=O)=O)(=[O]6)=O)(=[O]7)=O)=O)=O)=O)[O]=%26)O%29)=O)[OH2])([OH2])([OH2])[OH2])O%25)([OH2])[OH2])[O]1%18[As]2[O]4%15[W]4(O%14)(O%16)(O[W]([O]%10%122)(O%13)(O%11)(O[W]1(O%20)(O%19)(O4)=O)=O)=O)=O)=O)=O)=O)=O)[OH2])=O)=O)(O3)=O)=O)([OH2])[OH2].O.O.O.O.O.O.O.O.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.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Cs+].[Cs+].[Cl-].[Cl-]
• Title of publication: Caesium-templated lanthanoid-containing polyoxotungstates
• Authors of publication: Hussain, Firasat; Spingler, Bernhard; Conrad, Franziska; Speldrich, Manfred; Kögerler, Paul; Boskovic, Colette; Patzke, Greta R.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 23
• Pages of publication: 4423 - 4425
• a: 24.0763 ± 0.0004 Å
• b: 26.1972 ± 0.0005 Å
• c: 30.7616 ± 0.0007 Å
• α: 75.46 ± 0.002°
• β: 68.114 ± 0.002°
• γ: 89.526 ± 0.002°
• Cell volume: 17348.5 ± 0.7 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.263
• Residual factor for significantly intense reflections: 0.0946
• Weighted residual factors for significantly intense reflections: 0.1659
• Weighted residual factors for all reflections included in the refinement: 0.2146
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No