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Information card for entry 7054760
Preview
| Coordinates | 7054760.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C34 H30 Fe N6 O P S5 |
|---|---|
| Calculated formula | C34 H30 Fe N6 O P S5 |
| SMILES | C12C(N(CCN1C)C)=[O][Fe](N=C=S)(N=C=S)(N=C=S)(N=C=S)[S]=2.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | Tuning the oxidation state and magnetic and coordination behaviour of iron and cobalt complexes by O/S variation in mono-thio and dithio-oxamide chelating ligands |
| Authors of publication | Pilia, Luca; Espa, Davide; Concas, Giorgio; Congiu, Francesco; Marchiò, Luciano; Laura Mercuri, M.; Serpe, Angela; Deplano, Paola |
| Journal of publication | New J. Chem. |
| Year of publication | 2015 |
| Journal volume | 39 |
| Journal issue | 6 |
| Pages of publication | 4716 |
| a | 9.59 ± 0.01 Å |
| b | 31.06 ± 0.02 Å |
| c | 12.91 ± 0.02 Å |
| α | 90° |
| β | 97.82 ± 0.03° |
| γ | 90° |
| Cell volume | 3810 ± 8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.1011 |
| Residual factor for significantly intense reflections | 0.0563 |
| Weighted residual factors for significantly intense reflections | 0.1305 |
| Weighted residual factors for all reflections included in the refinement | 0.147 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180101 (current) | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/47. |
7054760.cif |
| 138785 | 2015-06-07 | cif/ Updating files of 7054758, 7054759, 7054760, 7054761, 7054762 Original log message: Adding full bibliography for 7054758--7054762.cif. |
7054760.cif |
| 134133 | 2015-03-19 | cif/ Adding structures of 7054758, 7054759, 7054760, 7054761, 7054762 via cif-deposit CGI script. |
7054760.cif |
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Users of the data should acknowledge the original authors of the
structural data.