Information card for entry 7037049

Structure parameters

• Formula: C3.89 As3 Na15.5 O164.47 U6 W27
• Calculated formula: C3.88 As3 Na15.5 O164.47 U6 W27
• SMILES: [U]1234567[O]=[W]89%10([O]%11%12[W]%13%14(O[W]%15%11(O8)(O[W]8%11%16(O[W]%17%18(O[W]%19%20%21([O]%22%17[W](=[O][U]%17%23%24%25%26([O]=%13)[O]=[W]%13%27%28([O]%29%30[W]%31%32(O[W]%33%34%35(O[W]%36%37%38(O[W](O%33)(=[O]%17)(O%28)([O]%35%38[As]%30[O]%17%28[W]%30%33(O%36)(O[W]%28(O%34)(=O)(O[W]%28%17(O[W]%29(=[O][U]%17%29%34%35%36([O]=[W]%38%39%40([O]%41%42[W]%43%44(O[W]%45%41(O[W]%41%46%47(O[W]%48%49%50(O[W]%51%52%53(O[W]%54(=O)(O%45)(O%47)[O]%53([W](O%44)(=O)(O%52)(=[O][U]%44([O]=%43)([O]=%20)([O]=[W]%20(O%19)(=O)(O8)[O]%11([W](=O)(O%10)(O%16)(=[O]1)O%20)[As]%12%22)([O]%29[U]18([O]=%49)([O]=%51)([O]4[U]([O]=%37)([O]=%33)([O]2%24)([O]%351)([O]%26%36)([O]=C(O7)C)OC(=[O]8)C)([O]5%44)[O]=C(O6)C)([O]%23%34)[O]3%25)O%54)[As]%42[O]%41%48[W](=O)(O%38)(=[O]%17)(O%46)O%50)=O)=O)=O)(O%39)=O)(=O)O%40)=O)[O]=%28)(O%31)(O%27)=O)(O%30)=O)O%32)=O)=O)=O)=O)(O%13)=O)=O)(O%21)(O%14)(O%18)=O)=O)(O%15)=O)=O)=O)(O9)=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].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.[Na+].O.O.O.O.[Na+].O.O.O.O.[Na+].O.O.[Na+].O.O.O.O.O.O.[Na+].O.O.O.O.O.O.O.O.O.O.O
• Title of publication: B-α-[AsW9O33](9-) polyoxometalates incorporating hexanuclear uranium {U6O8}-like clusters bearing the U(IV) form or unprecedented mixed valence U(IV)/U(VI) involving direct U(VI)[double bond, length as m-dash]O-U(IV) bonding.
• Authors of publication: Duval, Sylvain; Sobanska, Sophie; Roussel, Pascal; Loiseau, Thierry
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 46
• Pages of publication: 19772 - 19776
• a: 17.9019 ± 0.0005 Å
• b: 35.9438 ± 0.0011 Å
• c: 26.0511 ± 0.0009 Å
• α: 90°
• β: 103.454 ± 0.0019°
• γ: 90°
• Cell volume: 16302.9 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 6
• 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: 0.0996
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1309
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No