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Information card for entry 2238048
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| Coordinates | 2238048.cif |
|---|---|
| Structure factors | 2238048.hkl |
| Original IUCr paper | HTML |
| Chemical name | [Hexane-2,5-dione bis(thiosemicarbazonato)]nickel(II) |
|---|---|
| Formula | C8 H14 N6 Ni S2 |
| Calculated formula | C8 H14 N6 Ni S2 |
| SMILES | [Ni]123SC(=N[N]2=C(C)CCC(=[N]3N=C(S1)N)C)N |
| Title of publication | [Hexane-2,5-dione bis(thiosemicarbazonato)]nickel(II) |
| Authors of publication | Shalamzari, Mohammad Safi; Gurbanov, Atash V.; Heidic, Seykens; Kia, Reza; Behrouzi, Shabnam |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | m322 |
| a | 7.8928 ± 0.0003 Å |
| b | 8.0378 ± 0.0003 Å |
| c | 11.0889 ± 0.0004 Å |
| α | 69.72 ± 0.001° |
| β | 75.214 ± 0.001° |
| γ | 85.693 ± 0.001° |
| Cell volume | 637.96 ± 0.04 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0231 |
| Residual factor for significantly intense reflections | 0.0209 |
| Weighted residual factors for significantly intense reflections | 0.0572 |
| Weighted residual factors for all reflections included in the refinement | 0.0587 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.994 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181302 (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 2/23/80. |
2238048.cif 2238048.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. |
2238048.cif 2238048.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2238048.cif 2238048.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238048.cif 2238048.hkl |
| 86758 | 2013-07-11 | cif/ Adding structures of 2238048 via cif-deposit CGI script. |
2238048.cif |
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Users of the data should acknowledge the original authors of the
structural data.