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Information card for entry 2240332
Preview
| Coordinates | 2240332.cif |
|---|---|
| Structure factors | 2240332.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Bis(3-bromopyridine-κ<i>N</i>)bis(<i>O</i>-ethyl dithiocarbonato-κ^2^<i>S</i>,<i>S</i>')nickel(II) |
|---|---|
| Formula | C16 H18 Br2 N2 Ni O2 S4 |
| Calculated formula | C16 H18 Br2 N2 Ni O2 S4 |
| SMILES | [Ni]12([n]3cc(ccc3)Br)([n]3cc(ccc3)Br)([S]=C(OCC)S1)[S]=C(OCC)S2 |
| Title of publication | Crystal structure of bis(3-bromopyridine-κ<i>N</i>)bis(<i>O</i>-ethyl dithiocarbonato-κ^2^<i>S</i>,<i>S</i>')nickel(II) |
| Authors of publication | Kant, Rajni; Kour, Gurvinder; Anthal, Sumati; Neerupama; Sachar, Renu |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 1 |
| Pages of publication | m12 - m13 |
| a | 6.8397 ± 0.0007 Å |
| b | 9.1952 ± 0.0008 Å |
| c | 9.7562 ± 0.001 Å |
| α | 76.121 ± 0.008° |
| β | 73.935 ± 0.009° |
| γ | 78.517 ± 0.008° |
| Cell volume | 566.59 ± 0.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0782 |
| Residual factor for significantly intense reflections | 0.0485 |
| Weighted residual factors for significantly intense reflections | 0.0969 |
| Weighted residual factors for all reflections included in the refinement | 0.112 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181903 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/03 |
2240332.cif 2240332.hkl |
| 181323 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/03. |
2240332.cif 2240332.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240332.cif 2240332.hkl |
| 128882 | 2014-12-21 | cif/ hkl/ Adding structures of 2240332 via cif-deposit CGI script. |
2240332.cif 2240332.hkl |
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Users of the data should acknowledge the original authors of the
structural data.