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Information card for entry 2227637
Preview
| Coordinates | 2227637.cif |
|---|---|
| Structure factors | 2227637.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(4-Bromo-2-fluorobenzyl)pyridinium bis(2-thioxo-1,3-dithiole-4,5-dithiolato)nickelate(III) |
|---|---|
| Formula | C18 H10 Br F N Ni S10 |
| Calculated formula | C18 H10 Br F N Ni S10 |
| SMILES | [Ni]12(SC3=C(S2)SC(=S)S3)SC2=C(SC(=S)S2)S1.c1(ccc(c(c1)F)C[n+]1ccccc1)Br |
| Title of publication | 1-(4-Bromo-2-fluorobenzyl)pyridinium bis(2-thioxo-1,3-dithiole-4,5-dithiolato)nickelate(III) |
| Authors of publication | Zhang, Peng; Li, Kaihui; Mei, Chongzhen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 11 |
| Pages of publication | m1367 |
| a | 6.2952 ± 0.0015 Å |
| b | 9.716 ± 0.002 Å |
| c | 11.482 ± 0.003 Å |
| α | 65.953 ± 0.004° |
| β | 77.592 ± 0.004° |
| γ | 88.498 ± 0.004° |
| Cell volume | 624.9 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0402 |
| Residual factor for significantly intense reflections | 0.0368 |
| Weighted residual factors for significantly intense reflections | 0.0844 |
| Weighted residual factors for all reflections included in the refinement | 0.086 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181197 (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 2/22/76. |
2227637.cif 2227637.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. |
2227637.cif 2227637.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227637.cif 2227637.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. | 2227637.cif 2227637.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227637.cif 2227637.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227637.cif 2227637.hkl |
| 4674 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227637 via cif-deposit CGI script. |
2227637.cif |
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Users of the data should acknowledge the original authors of the
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