Information card for entry 7107821

Structure parameters

• Common name: Cesium gallium-octadecaniobate
• Formula: Cs13 Ga H24 Na2 Nb18 O66
• Calculated formula: Cs13 Ga Na2 Nb18 O66
• SMILES: [O]12[Nb]3456[O]789%10[Nb]%11%12(O3)(O[Nb]3%137(O[Nb]%10(O4)(O%12)(O[Nb]18(O3)(=O)[O]1[Nb]39([O]6[Ga]46[O]78[Nb]9%10(O5)(O[Nb]5%128(O[Nb]27(=O)(O[Nb]271(O[Nb]18(O[Nb]%14%15%16%17[O]([Nb]%18%19%20([O]%21%22%23%14[Nb]%14%24(O%15)(O[Nb]%21(O[Nb]%23(O%16)(O%24)(O%20)=O)(O%18)(=O)O[Nb]%22([O]6%17)([O]%12%19)(O%14)O9)=O)=O)[Nb](=O)(O5)(O2)([O]471)O8)(=O)O3)=O)O%10)=O)=O)(O%11)O%13)=O)=O)=O.[Na+].[Na+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Aqueous compatibility of group IIIA monomers and Nb-polyoxoanions
• Authors of publication: Yu Hou; Todd Alam; Mark A. Rodriguez; May Nyman
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 6004
• a: 16.8515 ± 0.0013 Å
• b: 16.8515 ± 0.0013 Å
• c: 28.919 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8212.2 ± 1.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 138
• Hermann-Mauguin space group symbol: P 42/n c m :2
• Hall space group symbol: -P 4ac 2ac
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1553
• Weighted residual factors for all reflections included in the refinement: 0.1624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No