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Information card for entry 2018915
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| Coordinates | 2018915.cif |
|---|---|
| Structure factors | 2018915.hkl |
| Original IUCr paper | HTML |
| Chemical name | (4,6-Dimethyl-2-sulfanylidenepyrimidin-1-ium) trichlorido(thiourea-κ<i>S</i>)zinc(II) |
|---|---|
| Formula | C7 H13 Cl3 N4 S2 Zn |
| Calculated formula | C7 H13 Cl3 N4 S2 Zn |
| SMILES | [Zn](Cl)(Cl)(Cl)[S]=C(N)N.c1(cc(C)[nH+]c(=S)[nH]1)C |
| Title of publication | (4,6-Dimethyl-2-sulfanylidenepyrimidin-1-ium) trichlorido(thiourea-κ<i>S</i>)zinc(II) |
| Authors of publication | Fu, Wei-Wei; Chen, Man-Sheng; Liu, Yang; Zhang, Fu-Xing |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 4 |
| Pages of publication | 384 - 387 |
| a | 15.3648 ± 0.0004 Å |
| b | 7.3374 ± 0.0002 Å |
| c | 26.7111 ± 0.0006 Å |
| α | 90° |
| β | 93.919 ± 0.001° |
| γ | 90° |
| Cell volume | 3004.31 ± 0.13 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0161 |
| Residual factor for significantly intense reflections | 0.0153 |
| Weighted residual factors for significantly intense reflections | 0.0396 |
| Weighted residual factors for all reflections included in the refinement | 0.0401 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180858 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/89. |
2018915.cif 2018915.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018915.cif 2018915.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2018915.cif 2018915.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2018915.cif 2018915.hkl |
| 85400 | 2013-05-07 | cif/ Adding structures of 2018915 via cif-deposit CGI script. |
2018915.cif |
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Users of the data should acknowledge the original authors of the
structural data.