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Information card for entry 2237916
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| Coordinates | 2237916.cif |
|---|---|
| Structure factors | 2237916.hkl |
| Original IUCr paper | HTML |
| Chemical name | (Thiocyanato-κ<i>S</i>)tris(thiourea-κ<i>S</i>)mercury(II) chloride |
|---|---|
| Formula | C4 H12 Cl Hg N7 S4 |
| Calculated formula | C4 H12 Cl Hg N7 S4 |
| SMILES | C(N)(N)=[S][Hg](SC#N)([S]=C(N)N)[S]=C(N)N.[Cl-] |
| Title of publication | (Thiocyanato-κ<i>S</i>)tris(thiourea-κ<i>S</i>)mercury(II) chloride |
| Authors of publication | Shihabuddeen Syed, A.; Rajarajan, K.; NizamMohideen, M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | i33 |
| a | 8.2175 ± 0.0003 Å |
| b | 16.3257 ± 0.0008 Å |
| c | 22.6793 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3042.6 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0663 |
| Residual factor for significantly intense reflections | 0.0355 |
| Weighted residual factors for significantly intense reflections | 0.0705 |
| Weighted residual factors for all reflections included in the refinement | 0.0816 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181301 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/79. |
2237916.cif 2237916.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2237916.cif 2237916.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. |
2237916.cif 2237916.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237916.cif 2237916.hkl |
| 86597 | 2013-07-11 | cif/ Adding structures of 2237916 via cif-deposit CGI script. |
2237916.cif |
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Users of the data should acknowledge the original authors of the
structural data.