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Information card for entry 1529226
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| Coordinates | 1529226.cif |
|---|---|
| Structure factors | 1529226.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Hexaaquanickel(II) bis(2-thiobarbiturate) dihydrate |
|---|---|
| Formula | C8 H26 N4 Ni O14 S2 |
| Calculated formula | C8 H26 N4 Ni O14 S2 |
| SMILES | S=C1NC(=O)C=C([O-])N1.O.[OH2][Ni]([OH2])([OH2])([OH2])([OH2])[OH2].O.S=C1NC(=O)C=C([O-])N1.O.O |
| Title of publication | Crystal structure and properties of the precursor [Ni(H2O)6](HTBA)2.2H2O and the complexes M(HTBA)2(H2O)2 (M=Ni, Co, Fe) |
| Authors of publication | Golovnev, Nikolay; Molokeev, Maxim; Vereshchagin, Sergey; Atuchin, Victor; Sidorenko, Maxim; Dmitrushkov, Michael |
| Journal of publication | Polyhedron |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 0 |
| Pages of publication | 71 |
| a | 7.389 ± 0.006 Å |
| b | 7.631 ± 0.006 Å |
| c | 10.082 ± 0.008 Å |
| α | 101.278 ± 0.008° |
| β | 96.786 ± 0.008° |
| γ | 108.066 ± 0.008° |
| Cell volume | 520.2 ± 0.7 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 | 0.0616 |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for significantly intense reflections | 0.1511 |
| Weighted residual factors for all reflections included in the refinement | 0.166 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181862 (current) | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in range 1. |
1529226.cif 1529226.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1529226.cif 1529226.hkl |
| 152352 | 2015-07-21 | cif/ hkl/ Adding structures of 1529226 via cif-deposit CGI script. |
1529226.cif 1529226.hkl |
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Users of the data should acknowledge the original authors of the
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