Information card for entry 4325956

Structure parameters

• Formula: C18 H15 K7 Na Ni4 O53 S3 Si W9
• Calculated formula: C18 H15 K7 Na Ni4 O53 S3 Si W9
• SMILES: [K+].[K+].O=[W]1234[O][W]567(=O)O[W]89%10(=O)O[W]%11%12(O4)[O]41[W]1(O3)(=O)(O%11)O[W]3%11%13(=O)[O]%14[W](O2)(O5)(=O)(O%11)=[O][Ni]25([O]=%13)[O]%11[Ni]%13%15(OC(=[O][Ni]%16%17%11(OC(=[O]2)Cc2ccsc2)[O]=C(O[Ni]([O]=%10)([O]=6)([O]%13%16)[O]5%17)Cc2cscc2)Cc2ccsc2)[O]=[W]2(O%12)(O8)(=O)[O]([Si]4%14[O]79)[W](O1)(O2)(=[O]%15)(=O)O3.[K+].O.O.[Na+].O.O.O.[K+].[K+].O.[K+].O.O.O.O.[K+].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: 12.3039 ± 0.0003 Å
• b: 19.2841 ± 0.0004 Å
• c: 13.9852 ± 0.0003 Å
• α: 90°
• β: 91.804 ± 0.001°
• γ: 90°
• Cell volume: 3316.62 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 9
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No