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Information card for entry 4118533
Preview
| Coordinates | 4118533.cif |
|---|---|
| Original paper (by DOI) | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178956 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/85. |
4118533.cif |
| 76073 | 2013-03-15 | cif/ Adding structures of 4118533 via cif-deposit CGI script. |
4118533.cif |
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Users of the data should acknowledge the original authors of the
structural data.