Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7045021
Preview
| Coordinates | 7045021.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H18 Gd N3 Ni O17 |
|---|---|
| Calculated formula | C16 H18 Gd N3 Ni O17 |
| SMILES | c12c3cccc1C=[O][Ni]14([O]2[Gd]2567(ON(=[O]5)=O)(ON(=[O]7)=O)(ON(=[O]6)=O)([O]3C)[O]1c1c(cccc1C=[O]4)[O]2C)([OH2])[OH2] |
| Title of publication | Ni<sup>II</sup>-Ln<sup>III</sup> complexes with o-vanillin as the main ligand: syntheses, structures, magnetic and magnetocaloric properties. |
| Authors of publication | Costes, Jean-Pierre; Dahan, Françoise; Vendier, Laure; Shova, Sergiu; Lorusso, Giulia; Evangelisti, Marco |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2018 |
| Journal volume | 47 |
| Journal issue | 4 |
| Pages of publication | 1106 - 1116 |
| a | 9.3439 ± 0.0005 Å |
| b | 18.1612 ± 0.0007 Å |
| c | 14.3985 ± 0.0007 Å |
| α | 90° |
| β | 106.594 ± 0.006° |
| γ | 90° |
| Cell volume | 2341.6 ± 0.2 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0279 |
| Residual factor for significantly intense reflections | 0.0208 |
| Weighted residual factors for significantly intense reflections | 0.0469 |
| Weighted residual factors for all reflections included in the refinement | 0.0492 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.113 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301850 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure. |
7045021.cif |
| 229534 | 2019-11-17 | cif/ Updating files of 7045020, 7045021, 7045022, 7045023, 7045024, 7045025 Original log message: Adding full bibliography for 7045020--7045025.cif. |
7045021.cif |
| 204177 | 2017-12-12 | cif/ Adding structures of 7045020, 7045021, 7045022, 7045023, 7045024, 7045025 via cif-deposit CGI script. |
7045021.cif |
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.