Information card for entry 7239597

Structure parameters

• Formula: As6 Ce12 Na18 O341 W58
• Calculated formula: As6 Ce12 Na18 O341 W58
• SMILES: [W]1234(O[W]56(O[W]789([O]%10[W]%11(=[O][Ce]%12%13%14%15%16%17%18[OH][Ce]%19%20%21%22%23%24([O]=[W]%25%26%27([O]%28[W]%29%30(=[O][Ce]%31%32%33%34%35%36[O]=[W]%37%38%39(O[W]%40%41(O[W]%42%43%44(=[O][Ce]%45%46%47%48%49([O]%50%12[As]%12=%10[O]%102[W](=O)(O1)(O[W]%10(=[O][Ce]12%50([O]=[W]%10%50%51(O[W]%52%53(O[W]%54%55(O[W](=[O]%23)([O]%52=[As]%28([O]%19%311)[O]1%50[W](=[O]%34)(=O)(O%51)(O%29)O[W]1(O%54)(O[W](=O)(O%55)(O%26)O%30)(O%10)=O)(O%27)(=O)O%53)=O)(=[O]2)=O)=O)([O]=8)([O]%32%45)[O]%14%20)(O7)(O4)=O)(O[W]12([O]4%12[W](O3)(O1)(O5)(=O)O[W]4(=[O]%13)(O2)(=O)O%11)(=[O]%47)=O)=[O]%46)[O]=[W]12(=O)([O]34[W]57(O[W]8%10([O]%11%37[W]%12(O[W](O[W]3(O5)(O%12)(O2)=O)([O]%40%43=[As]4%11[O]%36%49[Ce]2([O]=[W]345(O[W]%11%12%13(=[O][Ce]%14%19%20%23%26%27%28[O]%11[Ce]%11%29%30%31%32%34([O]=[W]%36([O]3%12)(O[W](O4)(=[O]%17)([O]%182)([O]5%36)=O)(O%13)=O)[O]%27[Ce]2345%12%13[O]=[W]%17%18%27(=O)O[W]%36%37%40(O[W]%43%45%46(=[O][Ce]%47%49%50%51([O]=[W]%52%53%54([O]%55[W]%56%57(=[O][Ce]%58%59([OH]%19)([O]%19%47[Ce]%47%60%61([O]=[W]%62%63%64(O[W]%65%66(O[W]%67(O[W](=[O]%59)([O]%65[As]%55%19)(O%57)(=O)O%66)(O[W]%19(O[W](=O)(O%67)(O%56)O%54)(O%62)(=O)[O]%63[W](=[O]%50)(=O)(O%64)(O%52)O%19)=O)(=[O]%61)=O)=O)([O]=[W]%19%50%52([O]%54%55[W]%56%57(O[W]%59%61(O[W]%62([O]([W](=[O]%14)(=O)(O%61)(O%62)O[W]%14%61([O]%62[W](O%57)(O[W]%62(O[W]%54(=O)(O%56)(O%19)=[O]4)(O%14)(=[O]%12)=O)(O%59)(=O)O%61)(=[O]%23)=O)[As]%55[O]%202%60)(O%50)(=[O]%47)=O)=O)(=O)O%52)=O)([O]3%49)[O]%26%58)([O]%28%11)([O]%29%51)([OH2])[OH]%34)(O%53)=O)=O)([O]=%37)[O]%30%13[As]2[O]34[W]%11(=O)(=[O]5)(O%17)O[W]53(O[W]3([O]%43[W]%12(O[W](O[W]4(O5)(O%12)(O%11)=O)([O]%18%362)(O%40)(O%27)=O)(O3)(=O)O%46)(O%45)(=O)=[O]%32)(=O)=[O]%31)=O)=O)=O)=O)([O]%15%48)([O]%16%21)([O]%22%35)([O]=7)([O]=%10)[OH]%24)(O%41)(O%44)=O)(O8)(=O)O%39)(O%38)=O)(O1)=O)O%42)=O)(=[O]%33)=O)=O)(O%25)=O)=O)[OH2])(=O)(O6)O9)=O)=O)=O.[Na+].[Na+].O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[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.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[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.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: 18.6179 ± 0.0013 Å
• b: 19.6067 ± 0.0015 Å
• c: 27.947 ± 0.002 Å
• α: 99.61 ± 0.004°
• β: 105.262 ± 0.004°
• γ: 108.594 ± 0.004°
• Cell volume: 8970.2 ± 1.2 ų
• Cell temperature: 99.99 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1258
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1454
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No