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Information card for entry 2232456
Preview
| Coordinates | 2232456.cif |
|---|---|
| Structure factors | 2232456.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(4-Iodobenzyl)-3-methylpyridinium bis(benzene-1,2-dithiolato)nickelate(III) |
|---|---|
| Formula | C25 H21 I N Ni S4 |
| Calculated formula | C25 H21 I N Ni S4 |
| SMILES | c12ccccc1S[Ni]1(S2)Sc2ccccc2S1.Ic1ccc(cc1)C[n+]1cccc(c1)C |
| Title of publication | 1-(4-Iodobenzyl)-3-methylpyridinium bis(benzene-1,2-dithiolato)nickelate(III) |
| Authors of publication | Liu, Guang-Xiang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | m1607 |
| a | 7.3222 ± 0.0014 Å |
| b | 12.267 ± 0.002 Å |
| c | 14.628 ± 0.003 Å |
| α | 98.425 ± 0.002° |
| β | 98.466 ± 0.002° |
| γ | 96.216 ± 0.003° |
| Cell volume | 1274.2 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0694 |
| Residual factor for significantly intense reflections | 0.0559 |
| Weighted residual factors for significantly intense reflections | 0.1776 |
| Weighted residual factors for all reflections included in the refinement | 0.1957 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181246 (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 2/23/24. |
2232456.cif 2232456.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. |
2232456.cif 2232456.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232456.cif 2232456.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. | 2232456.cif 2232456.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232456.cif 2232456.hkl |
| 31115 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232456 via cif-deposit CGI script. |
2232456.cif |
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Users of the data should acknowledge the original authors of the
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