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Information card for entry 2229859
Preview
| Coordinates | 2229859.cif |
|---|---|
| Structure factors | 2229859.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tris(tetrabutylammonium) tris(nitrato-κ^2^<i>O</i>,<i>O</i>')tetrakis(thiocyanato-κ<i>N</i>)thorium(IV) |
|---|---|
| Formula | C52 H108 N10 O9 S4 Th |
| Calculated formula | C52 H108 N10 O9 S4 Th |
| SMILES | [Th]123(ON(=[O]1)=O)(ON(=[O]2)=O)(ON(=O)=[O]3)(N=C=S)(N=C=S)(N=C=S)N=C=S.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC |
| Title of publication | Tris(tetrabutylammonium) tris(nitrato-κ^2^<i>O</i>,<i>O</i>')tetrakis(thiocyanato-κ<i>N</i>)thorium(IV) |
| Authors of publication | Lozano-Rodriguez, M. Janeth; Thuéry, Pierre; Petit, Sébastien; Copping, Roy; Mustre de Leon, Jose; Den Auwer, Christophe |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | m487 |
| a | 12.1057 ± 0.0007 Å |
| b | 17.5943 ± 0.0008 Å |
| c | 16.7084 ± 0.0008 Å |
| α | 90° |
| β | 95.946 ± 0.003° |
| γ | 90° |
| Cell volume | 3539.6 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0526 |
| Residual factor for significantly intense reflections | 0.0372 |
| Weighted residual factors for significantly intense reflections | 0.0832 |
| Weighted residual factors for all reflections included in the refinement | 0.089 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181219 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/98. |
2229859.cif 2229859.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229859.cif 2229859.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229859.cif 2229859.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2229859.cif 2229859.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229859.cif 2229859.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229859.cif 2229859.hkl |
| 19337 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229859 via cif-deposit CGI script. |
2229859.cif |
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Users of the data should acknowledge the original authors of the
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