Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2020772
Preview
| Coordinates | 2020772.cif |
|---|---|
| Structure factors | 2020772.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Tris(ethylenediamine-κ^2^<i>N</i>,<i>N</i>')nickel(II) diacetate |
|---|---|
| Formula | C10 H30 N6 Ni O4 |
| Calculated formula | C10 H30 N6 Ni O4 |
| SMILES | [Ni]123([NH2]CC[NH2]1)([NH2]CC[NH2]2)[NH2]CC[NH2]3.O=C([O-])C.O=C([O-])C |
| Title of publication | The first-row transition-metal series of tris(ethylenediamine) diacetate complexes [<i>M</i>(en)~3~](OAc)~2~ (<i>M</i> is Mn, Fe, Co, Ni, Cu, and Zn) |
| Authors of publication | Pham, Duyen N. K.; Roy, Mrittika; Golen, James A.; Manke, David R. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 6 |
| Pages of publication | 442 - 446 |
| a | 8.2974 ± 0.0011 Å |
| b | 9.0619 ± 0.0011 Å |
| c | 12.5998 ± 0.0017 Å |
| α | 71.96 ± 0.004° |
| β | 85.204 ± 0.005° |
| γ | 74.321 ± 0.004° |
| Cell volume | 867.3 ± 0.2 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0214 |
| Residual factor for significantly intense reflections | 0.0194 |
| Weighted residual factors for significantly intense reflections | 0.0478 |
| Weighted residual factors for all reflections included in the refinement | 0.0491 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199068 (current) | 2017-07-25 | cif/ hkl/ Adding structures of 2020769, 2020770, 2020771, 2020772, 2020773, 2020774 via cif-deposit CGI script. |
2020772.cif 2020772.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.