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Information card for entry 4332686
Preview
| Coordinates | 4332686.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Tripotassium triaquahexaformatooxotrichromium alpha-dodecatungstosilicate dodecahydrate |
|---|---|
| Formula | C6 H36 Cr3 K3 O68 Si W12 |
| Calculated formula | C6 Cr3 K3 O68 Si W12 |
| SMILES | [K+].O.[K+].O.[O]=[W]1234O[W]567(=O)O[W]89(=O)(O1)O[W]1%10%11(=O)O[W]%12%13(O[W]%14%15([O]1%13[Si]1([O]479)[O]47[W]9%13(O5)(=O)O[W]5%16(O6)(=O)O[W]6(=O)(O[W](O8)(=O)(O5)(O%10)[O]1%166)(O%14)O[W]7(=O)(O%15)(O%13)O[W]4(O3)(O%12)(=O)O9)(O%11)=O)(O2)=O.C1=[O][Cr]234([O]5[Cr]6([OH2])(O1)([O]=CO2)[O]=CO[Cr]5([OH2])([O]=CO6)([O]=CO3)OC=[O]4)[OH2].O.O.O.O.O.[K+].O.O.O.O.O |
| Title of publication | Recognition of Small Polar Molecules with an Ionic Crystal of α-Keggin-Type Polyoxometalate with a Macrocation |
| Authors of publication | Uchida, Sayaka; Kawamoto, Ryosuke; Mizuno, Noritaka |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2006 |
| Journal volume | 45 |
| Journal issue | 13 |
| Pages of publication | 5136 - 5144 |
| a | 27.258 ± 0.004 Å |
| b | 15.764 ± 0.006 Å |
| c | 17.285 ± 0.004 Å |
| α | 90° |
| β | 102.73 ± 0.02° |
| γ | 90° |
| Cell volume | 7245 ± 3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 12 |
| Hermann-Mauguin space group symbol | C 1 2/m 1 |
| Hall space group symbol | -C 2y |
| Residual factor for all reflections | 0.1451 |
| Residual factor for significantly intense reflections | 0.059 |
| Weighted residual factors for significantly intense reflections | 0.1446 |
| Weighted residual factors for all reflections included in the refinement | 0.1733 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179429 (current) | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/26. |
4332686.cif |
| 98480 | 2014-01-30 | cif/ Adding structures of 4332686 via cif-deposit CGI script. |
4332686.cif |
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Users of the data should acknowledge the original authors of the
structural data.