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Information card for entry 7712176
Preview
| Coordinates | 7712176.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H16 Fe Li N6 O7 S2 |
|---|---|
| Calculated formula | C8 H16 Fe Li N6 O7 S2 |
| SMILES | [Fe]1234(SC(=N[N]3=C(C(=[O][Li]([OH2])([OH2])[OH2])O1)C)N)SC(=N[N]4=C(C(=O)O2)C)N |
| Title of publication | First crystal structure of an Fe(III) anionic complex based on a pyruvic acid thiosemicarbazone ligand with Li<sup>+</sup>: synthesis, features of magnetic behavior and theoretical analysis. |
| Authors of publication | Blagov, Maxim A.; Spitsyna, Nataliya G.; Ovanesyan, Nikolai S.; Lobach, Anatolii S.; Zorina, Leokadiya V.; Simonov, Sergey V.; Zakharov, Konstantin V.; Vasiliev, Alexander N. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2023 |
| Journal volume | 52 |
| Journal issue | 6 |
| Pages of publication | 1806 - 1819 |
| a | 8.07939 ± 0.00018 Å |
| b | 10.246 ± 0.0002 Å |
| c | 11.358 ± 0.0003 Å |
| α | 96.831 ± 0.0018° |
| β | 110.156 ± 0.002° |
| γ | 99.2511 ± 0.0018° |
| Cell volume | 855.61 ± 0.04 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 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 | 0.0332 |
| Residual factor for significantly intense reflections | 0.0277 |
| Weighted residual factors for significantly intense reflections | 0.0677 |
| Weighted residual factors for all reflections included in the refinement | 0.0703 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 283304 (current) | 2023-05-05 | cif/ Updating files of 7712176 Original log message: Adding full bibliography for 7712176.cif. |
7712176.cif |
| 280479 | 2023-01-21 | cif/ Adding structures of 7712176 via cif-deposit CGI script. |
7712176.cif |
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Users of the data should acknowledge the original authors of the
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