Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2244074
Preview
| Coordinates | 2244074.cif |
|---|---|
| Structure factors | 2244074.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | [2-({[2-(Piperazin-1-yl-κ^2^<i>N</i>^1^,<i>N</i>^4^)ethyl]imino-κ<i>N</i>}methyl)benzenethiolato-κ<i>S</i>]nickel(II) hexafluorophosphate dichloromethane monosolvate |
|---|---|
| Formula | C14 H20 Cl2 F6 N3 Ni P S |
| Calculated formula | C14 H20 Cl2 F6 N3 Ni P S |
| SMILES | [Ni]123Sc4ccccc4C=[N]1CC[N]12CC[NH]3CC1.ClCCl.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Crystal structures and electrochemical properties of nickel(II) complexes with <i>N</i>,<i>N</i>',<i>N</i>'',<i>S</i>-tetradentate Schiff base ligands |
| Authors of publication | Hirotsu, Masakazu; Sanou, Junhei; Nakae, Toyotaka; Matsunaga, Takumi; Kinoshita, Isamu |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 5 |
| a | 8.725 ± 0.003 Å |
| b | 10.507 ± 0.004 Å |
| c | 11.316 ± 0.004 Å |
| α | 98.065 ± 0.004° |
| β | 101.274 ± 0.006° |
| γ | 96.15 ± 0.005° |
| Cell volume | 997.6 ± 0.6 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0539 |
| Residual factor for significantly intense reflections | 0.0368 |
| Weighted residual factors for significantly intense reflections | 0.082 |
| Weighted residual factors for all reflections included in the refinement | 0.0871 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.93 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274653 (current) | 2022-04-23 | cif/ hkl/ Adding structures of 2244073, 2244074 via cif-deposit CGI script. |
2244074.cif 2244074.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.