Information card for entry 4131583

Structure parameters

• Formula: C12 H197 As2 Co9 Na25 O269 P6 W45
• Calculated formula: C12 H10 As2 Co9 Na16.27 O243 P6 W45
• SMILES: P123=[O]4[W]567(O[W]89%10(O[W]%11%12%13(O[W]%14(O8)(O[W]8%15%16(O[W](O9)(O6)(=O)([O]28)O[W]268(O[W]9%17(O7)(O[W]7%18%19(=[O][Co]%20%21%22[O]%23[Co]%24%25([OH2])[O]=[W]%26%27%28(O[W]%29%30%31(O[W]%32%33%34(O[W]%35%36%37(O[W]%38%39%40(O[W]%41(O%33)(O%29)(O[W]%29([O]%33P%42%43[O]%28[W]%28%44(=[O][Co]%45%46%47[O]%48[Co]%49%50([OH2])[O]=[W]%51%52%53([O]%54P%55(=O)[O]%56[W]%57(=[O]%49)(O[W]%49%58%59(O[W]%60%61%62([O]%63%64P%65%66=[O]%59[W]%59%67(O[W]%68%63(O%60)(O[W]%60%64(O%61)(O[W]%61%63%64(O[W](O%68)(O%67)(O[W]%67%68%69(=[O][Co]%70%71([O]%72[Co]([OH2])([O]%21[As](=[O]%50%71)(c%21ccccc%21)[O]%24%47)([O]=9)([O]=6)[O]6P9(=[O]8[W]8(O%16)(O2)(O[W]2%16(O[W]%21(O%14)(O%15)(O[W](O%13)(O[W]4(O%11)(O5)(=O)O%19)(=O)(O[W](O7)(O2)(=O)([O]9%16)=[O]%22)[O]3%21)=O)(=O)=[O][Co]%726([OH2])([O]%20=[As](c2ccccc2)([O]%46[Co]2%23([OH2])([O]=[W]34(O[W]5(O%35)(O%38)(O[W]67(O[W]9(O%32)(O%36)(O[W](O6)(O%30)(O%28)(=O)[O]%31P(=[O]%40%41)([O]%34%379)[O]57)=O)(O[W](=[O]%45)(O3)(O%44)(=O)[O]%424)=O)=O)(O[W]%33(=[O]2)(O%39)(O%29)=O)=O)[O]=%43)[O]%70[Co]2%48([OH2])[O]=[W](O%61)([O]%55%67)(O%69)(O[W]%54(O[W]3([O]%65[W](O%62)(O%51)(O%49)(O3)=O)(O%60)(O%63)=O)(O%53)(=O)=[O]2)=O)[O]=8)=O)[O]%17%18)[O]=[W]%56(O%59)(O%57)(O%68)=O)=O)(=O)[O]%66%64)=O)=O)=O)(O%58)=O)=O)=O)(O%52)=O)=O)(O%27)=O)(O%26)(=O)=[O]%25)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)(=O)[O]1%10%12)=O)=O)=O.[Na+].O.[Na+].O.[Na+].O.O.O.[Na+].O.O.[Na+].O.O.[Na+].O.O.O.O.O.O.[Na+].O.[Na+].O.O.O.[Na+].O.O.O.O.O.[Na+].O.[Na+].O.[Na+].O.[Na+].O.O.O.[Na+].O.O.O.O.O.O.[Na+].O.O.O.O.[Na+].O.O.[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Probing Frontier Orbital Energies of {Co₉(P₂W₁₅)₃} Polyoxometalate Clusters at Molecule-Metal and Molecule-Water Interfaces.
• Authors of publication: Yi, Xiaofeng; Izarova, Natalya V.; Stuckart, Maria; Guérin, David; Thomas, Louis; Lenfant, Stéphane; Vuillaume, Dominique; van Leusen, Jan; Duchoň, Tomáš; Nemšák, Slavomír; Bourone, Svenja D. M.; Schmitz, Sebastian; Kögerler, Paul
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 41
• Pages of publication: 14501 - 14510
• a: 25.8088 ± 0.0003 Å
• b: 25.8336 ± 0.0003 Å
• c: 27.1598 ± 0.0003 Å
• α: 78.1282 ± 0.0011°
• β: 61.7276 ± 0.0014°
• γ: 60.622 ± 0.0014°
• Cell volume: 13888.9 ± 0.4 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 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: 0.0923
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.145
• Weighted residual factors for all reflections included in the refinement: 0.1698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No