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Information card for entry 2022930
Preview
| Coordinates | 2022930.cif |
|---|---|
| Structure factors | 2022930.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Diaquabis(pyridine-3-carbonitrile)dithiocyanatoiron(II) pyridine-3-carbonitrile monosolvate |
|---|---|
| Formula | C26 H20 Fe N10 O2 S2 |
| Calculated formula | C26 H20 Fe N10 O2 S2 |
| Title of publication | Synthesis, crystal structure and properties of tetra-kis-(pyridine-3-carbo-nitrile)-dithio-cyanatoiron(II) and of diaqua-bis-(pyridine-3-carbo-nitrile)-di-thio-cyanatoiron(II) pyridine-3-carbo-nitrile monosolvate. |
| Authors of publication | Näther, Christian; Müller-Meinhard, Asmus; Jess, Inke |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | Pt 11 |
| Pages of publication | 1093 - 1099 |
| a | 8.1065 ± 0.0001 Å |
| b | 8.288 ± 0.0001 Å |
| c | 11.4347 ± 0.0002 Å |
| α | 84.765 ± 0.001° |
| β | 77.787 ± 0.001° |
| γ | 70.826 ± 0.001° |
| Cell volume | 709.021 ± 0.018 Å3 |
| Cell temperature | 99.99 ± 0.1 K |
| Ambient diffraction temperature | 99.99 ± 0.1 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 | 0.0215 |
| Residual factor for significantly intense reflections | 0.0215 |
| Weighted residual factors for significantly intense reflections | 0.06 |
| Weighted residual factors for all reflections included in the refinement | 0.06 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.146 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288128 (current) | 2023-12-07 | cif/ Updating files of 2022929, 2022930 Original log message: Adding full bibliography for 2022929--2022930.cif. |
2022930.cif 2022930.hkl |
| 287191 | 2023-11-01 | cif/ hkl/ Adding structures of 2022929, 2022930 via cif-deposit CGI script. |
2022930.cif 2022930.hkl |
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Users of the data should acknowledge the original authors of the
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