Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2244209
Preview
| Coordinates | 2244209.cif |
|---|---|
| Structure factors | 2244209.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(isothiocyanato-κ<i>N</i>)tetrakis(3-methylpyridine-κ<i>N</i>)\ nickel(II) diethyl ether monosolvate |
|---|---|
| Formula | C30 H38 N6 Ni O S2 |
| Calculated formula | C30 H38 N6 Ni O S2 |
| SMILES | [Ni](N=C=S)(N=C=S)([n]1cc(ccc1)C)([n]1cc(ccc1)C)([n]1cc(ccc1)C)[n]1cc(ccc1)C.O(CC)CC |
| Title of publication | Syntheses and crystal structures of the ethanol, acetonitrile and diethyl ether Werner clathrates bis(isothiocyanato-κ<i>N</i>)tetrakis(3-methylpyridine-κ<i>N</i>)nickel(II) |
| Authors of publication | Krebs, Christoph; Jess, Inke; Näther, Christian |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 10 |
| Pages of publication | 993 - 998 |
| a | 10.2275 ± 0.001 Å |
| b | 25.0468 ± 0.0001 Å |
| c | 12.718 ± 0.0001 Å |
| α | 90° |
| β | 94.6 ± 0.001° |
| γ | 90° |
| Cell volume | 3247.4 ± 0.3 Å3 |
| Cell temperature | 99.97 ± 0.11 K |
| Ambient diffraction temperature | 99.97 ± 0.11 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.029 |
| Residual factor for significantly intense reflections | 0.0288 |
| Weighted residual factors for significantly intense reflections | 0.0761 |
| Weighted residual factors for all reflections included in the refinement | 0.0763 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| 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 |
|---|---|---|---|
| 279108 (current) | 2022-11-08 | cif/ hkl/ Adding structures of 2244207, 2244208, 2244209 via cif-deposit CGI script. |
2244209.cif 2244209.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.