Information card for entry 4118533

Structure parameters

• Formula: H97 K Na2 Nb24 O110
• Calculated formula: K Na2.00667 Nb24 O82
• SMILES: [K]12345678[O]9[Nb]%10%11%12([O]%13[Nb]%14%15%16(O[Nb]%17%18%19(=O)O[Nb]%20%21(O%14)(O[Nb]%14%22(O%17)(O[Nb]%17%23%13(O%18)[O]%15%19%20%14[Nb](O%21)(O%22)([O]%10%16)([O]%11%23)O[Nb]%10(=O)(O3)([O]4%12)O[Nb]34%11%12[O]%13%14%15%16[Nb]%18%19(O[Nb]%20%21%14(=O)O[Nb]%15(O%19)(O[Nb]%14%15%16(O%21)[O]%16[Nb]%13(O%20)(O%18)(=O)[O]%11[Nb]%16([O]%12%15)([O]5[Nb]5(O%14)(O6)([O]7[Nb]67%11([O]2[Nb]9(O%17)(O1)(=[O][Na]([OH2])([OH2])[OH2])O[Nb]129%12[O]6[Nb]6%13%14([O]%15%16%172[Nb]2%18(O[Nb]%17(O%13)(O[Nb]%16(=O)([O]7%12)(O2)[O]%11%14)(O[Nb]%15(=O)(O1)(O%18)O6)=O)(O9)=O)O5)=O)=[O][Na]([OH2])([OH2])[OH2])(=O)[O]8%10)(=O)O4)(=O)O3)=O)=O)=O)=O.[Na]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2]
• Title of publication: Self-Assembly and Photocatalytic Properties of Polyoxoniobates: {Nb24O72}, {Nb32O96}, and {K12Nb96O288} Clusters
• Authors of publication: Peng Huang; Chao Qin; Zhong-Min Su; Yan Xing; Xin-Long Wang; Kui-Zhan Shao; Ya-Qian Lan; En-Bo Wang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 14004 - 14010
• a: 29.688 ± 0.005 Å
• b: 29.688 ± 0.005 Å
• c: 30.488 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 120 ± 0.005°
• Cell volume: 23271 ± 7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No