Information card for entry 7000579

Structure parameters

• Formula: C144 H553 Co27 N36 Na18 O467 P15 W81
• Calculated formula: C79.2 Co27 N21 Na13.44 O405.5 P15 W81
• SMILES: [W]1234(=O)O[W]567(=[O][Co]89%10([O]%11%12[Co]%13%14%15([O]=[W]%16%17(O[W]%18(=O)(=[O]%13)(O[W]%13(O[W]%19(=O)(O[W](=O)(O6)(O[W]6%20(O5)(=[O][Co]5%21%11([O]=[W]([O]=P%12([O]76)[O]1%18)(O%16)(=O)(O%19)O%20)[O]9P1(=O)[O]6[Co]79%11%12[O]%16P([O]%10%14)(=O)[O]%10[Co]%14%18%19([O]1[Co]1%20%22([O]%11[Co]%11%23%10([O]=[W]%10%24(O[W]%25%26(=O)(=[O]%11)O[W]%11%27(O[W]%28(=O)(O[W]%29(=O)(O[W]%30%31(=[O]%18)(O[W](=O)([O]%25P%18([O]%141%23)=[O][W](=[O]%20)(O%10)(=O)(O%28)O[W](O%30)(=[O]%22)(=O)(O%29)[O]%31%18)(O%27)(=[O]%19)O%26)=O)O%11)O%24)=O)=O)[OH2])[OH]CCN1CCN(CC[OH][Co]%10%11%14%18[O]%19P%20([O]%22[Co]%23%24%25%26[O]%27%28[Co]%29%30%31([O]=[W]%32%33(O[W]%34%35(=O)(=[O]%29)O[W]%29%36(O[W]%37(=O)(O[W]%38(=O)(O[W]%39%40(=[O]%23)(O[W](=O)([O]%34P%23%28=[O][W]%28(=[O][Co]%22%27([OH]CCN%22CCN(CC[OH]5)CC%22)([O]=[W](O%39)(=O)(O%38)([O]%40%23)O%28)[O]%31[Co]5%22%23%19[O]%19P([O]%25%30)(=O)[O]%25[Co]%27%28%30([O]%20[Co]%20%31%34([OH]CCN%38CCN(CC[OH][Co]%39%40%416[O]8[Co]68%16([O]=[W]%16%42(O[W]%43%44(=O)(=[O]6)O[W]6%45(O[W]%46(=O)(O[W]%47(=O)(O[W]%48%49(=[O]9)(O[W](=O)([O]%43P9([O]7%398)=[O][W](=[O]%40)(O%16)(=O)(O%46)O[W](O%48)(=[O]%41)(=O)(O%47)[O]%499)(O%45)(=[O]%12)O%44)=O)O6)O%42)=O)=O)[OH2])CC%38)[O]%24[Co]67%25([O]=[W]89(O[W]%12%16(=O)(=[O]6)O[W]6%24(O[W]%25(=O)(O[W]%38(=O)(O[W]%39%40(=[O]%28)(O[W](=O)([O]%12P%12([O]%27%207)=[O][W](=[O]%31)(O8)(=O)(O%25)O[W](O%39)(=[O]%34)(=O)(O%38)[O]%40%12)(O%24)(=[O]%30)O%16)=O)O6)O9)=O)=O)[OH2])[O]%10[Co]67%19([O]=[W]89(O[W]%10%12(=O)(=[O]6)O[W]6%16(O[W]%19(=O)(O[W]%20(=O)(O[W]%24%25(=[O]%22)(O[W](=O)([O]%10P%10([O]%1157)=[O][W](=[O]%14)(O8)(=O)(O%19)O[W](O%24)(=[O]%18)(=O)(O%20)[O]%25%10)(O%16)(=[O]%23)O%12)=O)O6)O9)=O)=O)[OH2])(O%32)(=O)O%37)(O%36)(=[O]%26)O%35)=O)O%29)O%33)=O)=O)[OH2])=O)CC1)[O]%15%21)=O)O%13)O%17)(=O)O2)O4)=O)[OH2])[O]=3)=O.[W]1234(O[W]567([O]3=P38[O]9%10[Co]%11%12([O]%13[Co]%14%15%16%17[O]%18P%19(=O)[O]%12[Co]%12%20%219[O]=[W]9%22%23(O[W]%24%25(O[W]%26%27([O]%288[W](O%23)(O%26)(O[W]%28(=O)(=[O][Co]%10%13([O]=5)([OH2])[O]%21P5([O]%16[Co]8%10%13([O]([Co]%16%21%23%26[O]%19[Co]%19%28%29([O]%12[Co]%12%30([O]%21%29P%21%29[O]%31%32[W]%33%34(O[W]%35%36%31(O[W]%31%37%38([O]%39%29[W](O%34)(O%31)(O[W]%39(=O)(=[O]%30)(O[W]%29%30(O[W](=[O]%19)(=O)(O[W]%32(=O)(O%33)(=[O]%28)O%35)([O]=%21%29)O[W](O%36)(=O)(O%38)O%30)(=[O]%12)=O)O%37)(=[O]%26)=O)=O)=O)(=[O]%16)=O)([O]5%23)[OH2])[OH2])[Co]5%12%18([O]=[W]%16%18%19(O[W]%21%23([O]%18=P%18([O]%158%12)[O]8%12[W]%15%26(O[W]%288(O[W]8%29([O]%30%18[W](O%26)(O8)(O[W]%30(=O)(=[O]%13)(O%21)O%29)(=[O]%17)=O)(=O)O[W](O%28)(O%19)(=O)O%23)(=O)O[W]%12(=O)(O%15)(=[O]5)O%16)(=[O]%14)=O)(=[O]%10)=O)=O)[OH2])[OH2])=O)(O6)O%27)(=[O]%20)=O)(=O)O[W](O%25)(O4)(=O)O7)(=O)[O]3%22[W](=O)(O9)(=[O]%11)(O2)O%24)=O)([O]=1)[OH2])=O)=O.O.O.O.[Na+].[Na+].[Na+].[Na+].[Na+].[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.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.[NH+]1(CC)CC[NH+](CC)CC1.[NH+]1(CC)CC[NH+](CC)CC1.[NH+]1(CC)CC[NH+](CC)CC1.[NH+]1(CC)CC[NH+](CC)CC1.[NH+]1(CC)CC[NH+](CC)CC1.[NH+]1(CC)CC[NH+](CC)CC1.[NH+]1(CC)CC[NH+](CC)CC1.[NH+]1(CC[NH+](CC1)CC)CC
• Title of publication: Grafting ligands to direct the self-assembly of Co/Ni2+ substituted polyoxometalate clusters
• Authors of publication: Ritchie, Chris; Boyd, Thomas; Long, De-Liang; Ditzel, Evert; Cronin, Leroy
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 9
• Pages of publication: 1587 - 1592
• a: 34.7146 ± 0.0005 Å
• b: 34.7146 ± 0.0005 Å
• c: 31.5499 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 32927.1 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.177
• Residual factor for significantly intense reflections: 0.1181
• Weighted residual factors for significantly intense reflections: 0.2853
• Weighted residual factors for all reflections included in the refinement: 0.3587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No