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Information card for entry 2018213
Preview
| Coordinates | 2018213.cif |
|---|---|
| Structure factors | 2018213.hkl |
| Original IUCr paper | HTML |
| Chemical name | tetraethylammonium bromidodi-μ~2~-sulfido-sulfido[tris(3,5- dimethylpyrazol-1-yl)borato]copper(I)tungsten(VI) |
|---|---|
| Formula | C23 H42 B Br Cu N7 S3 W |
| Calculated formula | C23 H42 B Br Cu N7 S3 W |
| SMILES | [W]1234([Cu](Br)(S1)S2)(=S)[n]1n([BH](n2[n]3c(cc2C)C)n2[n]4c(cc2C)C)c(C)cc1C.[N+](CC)(CC)(CC)CC |
| Title of publication | Two W/Cu/S clusters: tetraethylammonium bromidodi-μ~2~-sulfido-sulfido[tris(3,5-dimethylpyrazol-1-yl)borato]copper(I)tungsten(VI) and tetraethylammonium dibromido-μ~3~-sulfido-di-μ~2~-sulfido-[tris(3,5-dimethylpyrazol-1-yl)borato]dicopper(I)tungsten(VI) |
| Authors of publication | Wei, Zhenhong; You, Xiuli |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | m307 - m310 |
| a | 19.058 ± 0.004 Å |
| b | 10.276 ± 0.002 Å |
| c | 16.323 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3196.7 ± 1.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0416 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for significantly intense reflections | 0.0819 |
| Weighted residual factors for all reflections included in the refinement | 0.0836 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.104 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180851 (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 2/01/82. |
2018213.cif 2018213.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. |
2018213.cif 2018213.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018213.cif 2018213.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. | 2018213.cif 2018213.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2018213.cif 2018213.hkl |
| 27525 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2018213, 2018214 via cif-deposit CGI script. |
2018213.cif |
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Users of the data should acknowledge the original authors of the
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