Information card for entry 7019737

Structure parameters

• Formula: C84 H98 Ba Co O33 Sb12
• Calculated formula: C84 H84 Ba Co O33 Sb12
• SMILES: [Ba]12([O]3[Sb]456(O[Sb]789([O]2[Sb]2%10(O[Sb]%11%12%13([O]1[Sb]1%14(O[Sb]%153([O]5)(O[Sb]35(O1)([O]%14%15[Co]1%14[O]%10%13[Sb]%10(O%12)([O]2)(O[Sb]2%12(O5)([O]5%14[Sb]%13(O[Sb](O4)([O]681)(O9)(O[Sb]5(O%10)(O%13)(O%12)c1ccc(cc1)C)c1ccc(cc1)C)(O3)(O2)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C)(O%11)c1ccc(cc1)C)c1ccc(cc1)C)(O7)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C)([OH2])([OH2])([OH2])[OH2].O
• Title of publication: Isopolyoxometalates derived from arylstibonic acids with "reverse-Keggin ion" structures based on [M(RSb)(12)O(28)] cores, M = Co(ii) or Zn(ii).
• Authors of publication: Nicholson, Brian K.; Clark, Christopher J.; Telfer, Shane G.; Groutso, Tania
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 33
• Pages of publication: 9964 - 9970
• a: 16.782 ± 0.003 Å
• b: 26.29 ± 0.005 Å
• c: 29.175 ± 0.006 Å
• α: 90 ± 0.03°
• β: 91.69 ± 0.03°
• γ: 90 ± 0.03°
• Cell volume: 12866 ± 4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 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: 0.2601
• Residual factor for significantly intense reflections: 0.1278
• Weighted residual factors for significantly intense reflections: 0.3147
• Weighted residual factors for all reflections included in the refinement: 0.3666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No