Information card for entry 4118534

Structure parameters

• Formula: H188 K2 Na2 Nb32 O176
• Calculated formula: K2 Na2 Nb32 O116
• SMILES: [K]12([O]3[Nb]4567[O]8[Nb]9%10%11(=O)O[Nb]%12%13(O[Nb]%14%15(O9)(O[Nb]9%16%17([O]%10[Nb]%108([O]49)(O[Nb]4(O7)(=O)(O1)O[Nb]178(=O)[O]9[Nb]%18%19%20(=O)[O]1[Nb]1%21%22([O]7[Nb]7%239(O4)[O]49%201[Nb]1(O%19)(O[Nb]9(O%18)(O7)(=O)O[Nb]4(O%22)([O]2%23)(O1)=O)(=O)O%21)O[Nb]1(O[Nb]247([O]9[Nb]%18%19%20(=O)O[Nb]%21%22%23(O[Nb]%24%25(O%18)(O[Nb]%18%269([O]4[Nb]49([O]2%19)(O%21)[O]%20%22%24%18[Nb](O%25)(O%23)(O%26)([O]9[K]2(O[Nb]9(O4)(O7)(=O)O[Nb]47%18(O[Nb](O%10)(O%17)(=O)([OH2])O[Nb]%10%17%19%20[O]7[Nb]7%21%22(=O)[O]4[Nb]4%23(O9)([O]%18%10)[O]9%10%17%22[Nb]%17(O%21)(O[Nb]%10(O7)(O4)(=O)O[Nb]9(O%20)([O]2%23)(O%17)=O)(=O)O%19)=O)([OH2])([OH2])([OH2])[OH2])=O)O1)=O)=O)=O)(=O)([OH2])O8)=O)[O]6%11%12%14[Nb]3(O%15)(O%13)(O%16)=O)=O)(O5)=O)([OH2])([OH2])([OH2])[OH2].[Na]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].[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: 12.844 ± 0.005 Å
• b: 17.578 ± 0.005 Å
• c: 19.973 ± 0.005 Å
• α: 84.513 ± 0.005°
• β: 73.271 ± 0.005°
• γ: 81.818 ± 0.005°
• Cell volume: 4267 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0768
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 0.891
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No