Information card for entry 4325957

Structure parameters

• Formula: C30 H36 K24.75 Na1.75 Ni17.5 O219 Si4 W36
• Calculated formula: C30 H36 K24.75 Na1.75 Ni17.5 O219 Si4 W36
• SMILES: [W]1234(=O)O[W]567(O[W]89(O1)(O[W]1%10%11(O[W]%12%13(O2)([O]24[W]4(O3)(=O)(O[W]3%14%15(O[W]%16(O4)(O6)([O]47[Si]62[O]8%11[Ni]27([O]=1)([O]=9)[O]1[Ni]89([O]=3)([O]%156[W](O%13)(O%10)(O%14)(=O)=[O]8)[O]3[Ni]64([O]=5)([O]=%16)[O]2[Ni]2413[O]=C(O9)CCCC1=[O][Ni]3589[O]=[W]%10%11%13(O[W]%14%15%16(O[W]%17%18%19(=O)O[W]%20%21%22(O[W]%23%24%25(O[W]%26(O%18)([O]%14%19[Si]%14([O]%20%25[Ni]%18%19([O]=%23)([O]=%21)[O]8[Ni]8%20([O]%18[Ni]%18%21([O]=[W]%23(O%17)(O%22)(=O)O[W](O%15)([O]%14%18%23)(=O)(=[O]%21)O%10)([O]98)[O]=C(O%20)CCCC(=[O]6)O2)(O1)[O]=C(O%19)CCCC1=[O][Ni]2689[O]=[W]%10%14%15(O[W]%17%18%19(O[W]%20%21%22(=O)O[W]%23(O%14)([O]2%15[Si]2%14[O]%17%22[W]%15(O%21)(O%19)(=O)O[W]%17%19%21(=O)=[O][Ni]%22%25%27([O]2%21[W](O%18)(O%19)(=O)(=[O]%22)O%10)[O]8[Ni]28%10([O]9[Ni]9%18([O]=[W]%19(O%20)(O%23)(=O)O[W](O%15)(O%17)([O]%149%19)(=O)=[O]%18)([O]%252)[O]=C(O%10)CCCC2=[O][Ni]9%10%14%15[O]=[W]%17%18%19(O[W]%20%21%22(O[W]%23%25%28(=O)O[W]%29(O%18)([O]9%19[Si]9%18[O]%20%28[W]%19(O%25)(=O)(O[W]%20%25%28(O[W]%30(O%23)(O%29)(=O)=[O][Ni]%23%29([O]9%20%30)([O]=%25)[O]9[Ni]%20%25%30([O]=[W]%31(O%19)(O%28)(=O)O[W](O%22)(O%17)([O]%18%20%31)(=O)=[O]%25)[O]%14[Ni]9([O]%15%23)([O]=C(O%29)CCCC(=[O]7)O4)(O2)[O]=C(O%30)CCCC(O%27)=[O]8)=O)O%21)(=O)=[O]%10)=O)=O)O1)(=O)=[O]6)=O)=O)[O]3%13[W](O%26)(O%24)(O%11)(=O)=[O]5)(O%16)=O)=O)=O)=O)=O)=O)=O)O%12)=O)=O)=O)=O.[Ni]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].[Ni]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].[Na+].[Na+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].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: Route for the Elaboration of Functionalized Hybrid 3d-Substituted Trivacant Keggin Anions
• Authors of publication: Guillaume Rousseau; Olivier Oms; Anne Dolbecq; Jérôme Marrot; Pierre Mialane
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 7376 - 7378
• a: 12.5203 ± 0.0013 Å
• b: 28.513 ± 0.003 Å
• c: 37.719 ± 0.004 Å
• α: 85.291 ± 0.004°
• β: 81.552 ± 0.005°
• γ: 87.936 ± 0.004°
• Cell volume: 13270 ± 2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.0938
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1578
• Weighted residual factors for all reflections included in the refinement: 0.17
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No