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Information card for entry 4335479
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| Coordinates | 4335479.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | hexakis(tetrabutylammonium)decatantalate, hexahydrate |
|---|---|
| Formula | C96 H228 N6 O34 Ta10 |
| Calculated formula | C96 H216 N6 O34 Ta10 |
| SMILES | C(CCC)[N+](CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[O]12[Ta]3456O[Ta]78(O[Ta]9%102([O]24[Ta]4%11%12%13[O]%143[Ta]31([O]9%11)(O[Ta]1(O[Ta]9%14([O]4[Ta]2([O]59)(O[Ta](O7)(O%10)(O%12)=O)(O8)=O)(O[Ta](O3)(O1)(O%13)=O)=O)(O6)=O)=O)=O)=O.O.O.O.C(CCC)[N+](CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.O.O.O |
| Title of publication | Decatantalate-The Last Member of the Group 5 Decametalate Family |
| Authors of publication | Miki Matsumoto; Yoshiki Ozawa; Atsushi Yagasaki; Yang Zhe |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2013 |
| Journal volume | 52 |
| Pages of publication | 7825 - 7827 |
| a | 15.8517 ± 0.0008 Å |
| b | 19.3635 ± 0.001 Å |
| c | 21.9354 ± 0.0011 Å |
| α | 90° |
| β | 93.638 ± 0.001° |
| γ | 90° |
| Cell volume | 6719.4 ± 0.6 Å3 |
| Cell temperature | 292 ± 2 K |
| Ambient diffraction temperature | 292 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1053 |
| Residual factor for significantly intense reflections | 0.0488 |
| Weighted residual factors for significantly intense reflections | 0.0878 |
| Weighted residual factors for all reflections included in the refinement | 0.1061 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179457 (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 4/33/54. |
4335479.cif |
| 171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4335479.cif |
| 101409 | 2014-02-13 | cif/ Adding structures of 4335479 via cif-deposit CGI script. |
4335479.cif |
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