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Information card for entry 2018048
Preview
| Coordinates | 2018048.cif |
|---|---|
| Structure factors | 2018048.hkl |
| Original IUCr paper | HTML |
| Chemical name | tetraethylammonium [hydrogen tris(3,5-dimethylpyrazolyl)borato]di-μ~2~-sulfido-disulfido(η^2^- tetrasulfido)ditungsten(V) |
|---|---|
| Formula | C23 H42 B N7 S8 W2 |
| Calculated formula | C23 H42 B N7 S8 W2 |
| SMILES | [W]123(=S)(S[W]4(S1)(=S)SSSS4)[n]1n([BH](n4[n]2c(cc4C)C)n2[n]3c(cc2C)C)c(cc1C)C.[N+](CC)(CC)(CC)CC |
| Title of publication | Two polymorphs of tetraethylammonium [hydrogen tris(3,5-dimethylpyrazolyl)borato]di-μ~2~-sulfido-disulfido(η^2^-tetrasulfido)ditungsten(V) with <i>Z</i>' = 1 and 2 |
| Authors of publication | Beheshti, Azizolla; Clegg, William; Ebrahimi Filoori, Nahid; Russo, Luca |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | m149 - m153 |
| a | 10.5173 ± 0.0002 Å |
| b | 17.5635 ± 0.0003 Å |
| c | 19.4889 ± 0.0004 Å |
| α | 90° |
| β | 104.878 ± 0.002° |
| γ | 90° |
| Cell volume | 3479.31 ± 0.12 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0501 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for significantly intense reflections | 0.0944 |
| Weighted residual factors for all reflections included in the refinement | 0.0977 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288505 (current) | 2023-12-22 | Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name. |
2018048.cif 2018048.hkl |
| 180849 | 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 2/01/80. |
2018048.cif 2018048.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. |
2018048.cif 2018048.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018048.cif 2018048.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. | 2018048.cif 2018048.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2018048.cif 2018048.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2018048.cif 2018048.hkl |
| 19955 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2018048, 2018049 via cif-deposit CGI script. |
2018048.cif |
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