Information card for entry 7239596

Structure parameters

• Formula: C13.68 H13.68 As4 Ce24 Na2 O214 W36
• Calculated formula: C13.68 H13.68 As4 Ce24 Na2 O294 W36
• SMILES: C1=[O][Ce]23456([O]7[Ce]89%10%11([O]=[W]%12%13%14(O[W]%15%16%17(=O)O[W]%18%19%20(=O)[O]%21[W]%22%23(=O)(O%15)O[W]%15([O]%24%23[W]%23%25([O]%22[Ce]%22%26%27%28%29%21[O]%18[W]%18%21([O]%30%20[W]%20(O%19)(O%18)(=O)O[W](O%16)([O]%12%17[As]%24%30)(O%13)(=O)=[O][Ce]%12%13%16([O]=%20)([O]9[Ce]97([O]=%25)([O]=%21)([O]%12[Ce]7%12%17%18([O]39)([O]%16[Ce]([O]%10%13)([O]2%11)([O]47)([OH2])([OH2])(OC=[O]6)[OH2])[O]2[W]346(=O)O[W]79%10(=O)O[W]%11%132(=O)[O]%17[W]2%16%17([O]%19%13[W]%13(O%11)(O%16)(=O)O[W]%11%16(O7)([O]7%10[W]%10(O9)(O%11)(=O)O[W]9%11(O3)([O]6([W]([O]%124)(O9)(=O)([O]%182)=[O][Ce]2346([O]=%17)([O]9[Ce]%12%17%18([O]=%10)([O]=%11)([O]2[Ce]2%10%11([O]%17[Ce]%17%20([O]%12[Ce]%129([OH2])([O]=%13)([O]=%16)([O]3[Ce]39%13([O]%16[W]%21%24%25(=O)O[W]%30%31%32(=O)O[W]%33%34%16(=O)[O]9[W]9%16%35([O]%36%34[W]%34(O%33)(O%16)(=O)O[W]%16%33(O%30)([O]%30%32[W]%32(O%31)(O%16)(=O)O[W]%16%31(O%21)([O]%25([W]([O]3%24)(O%16)(=O)([O]%139)=[O][Ce]39%13%16([O]=%35)([O]%21[Ce]%24%25%35([O]=%32)([O]=%31)([O]3[Ce]3%31%32([O]%25[Ce]%25%37([O]%24[Ce]%24%21([OH2])([O]=%34)([O]=%33)([O]9[Ce]9%21%33([O]%34[W]%38%39%40(=O)O[W]%41%42%43(=O)O[W]%44%45%34(=O)[O]%21[W]%21%34%46([O]%47%45[W]%45(O%44)(O%34)(=O)O[W]%34%44(O%41)([O]%41%43[W]%43(O%42)(O%34)(=O)O[W]%34%42(O%38)([O]%40([W]([O]9%39)(O%34)(=O)([O]%33%21)=[O][Ce]9%21%33%34([O]=%46)([O]%38[Ce]%39%40%46([O]=%43)([O]=%42)([O]9[Ce]9%42([O]%40[Ce]%40([O]%39[Ce]%38([OH2])([O]=%45)([O]=%44)([O]%26%21)([O]%28%40)[OH2])([O]%299)([OH2])([OH2])(OC=[O]%42)[OH2])([O]%27%33)([O]=CO%46)([O]=CO%34)([OH2])[OH2])[OH2])[OH2])[As]%47%41)=O)=O)=O)([O]%133)([O]%25%24)[O]%31%37)[OH2])([OH2])([OH2])(OC=[O]%32)[OH2])([O]=CO%35)(OC=[O]%16)([OH2])[OH2])[OH2])[OH2])[As]%36%30)=O)=O)=O)([O]42)([O]%17%12)[O]%10%20)[OH2])([OH2])([OH2])(OC=[O]%11)[OH2])([O]=CO%18)(OC=[O]6)([OH2])[OH2])[OH2])[OH2])[As]%197)=O)=O)=O)([OH2])OC=[O]5)([OH2])[OH2])([O]%23%22)=O)(O%15)=O)(O%14)(=O)=[O]8)=O)([OH2])O1)([OH2])[OH2].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.O.[Na+].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
• Title of publication: Influence of pH on CeIV-[AsIIIW9O33]9− association for the formation of hexanuclear cerium(iv) oxo-hydroxo-clusters stabilized by trivacant polyanions
• Authors of publication: Dufaye, Maxime; Duval, Sylvain; Stoclet, Gregory; Loiseau, Thierry
• Journal of publication: CrystEngComm
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 2
• Pages of publication: 371 - 380
• a: 24.7106 ± 0.0015 Å
• b: 24.7106 ± 0.0015 Å
• c: 23.2547 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14199.6 ± 1.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.0712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No