Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7706461
Preview
| Coordinates | 7706461.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H40 N6 Ni3 O10 S2 |
|---|---|
| Calculated formula | C36 H40 N6 Ni3 O10 S2 |
| Title of publication | A trinuclear nickel(II) Schiff base complex with phenoxido- and acetato-bridges: combined experimental and theoretical magneto-structural correlation. |
| Authors of publication | Thakurta, Santarupa; Maiti, Monami; Butcher, Ray J.; Gómez-García, Carlos J; Tsaturyan, Arshak A. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2021 |
| Journal volume | 50 |
| Journal issue | 6 |
| Pages of publication | 2200 - 2209 |
| a | 20.7493 ± 0.0004 Å |
| b | 9.4763 ± 0.0002 Å |
| c | 20.3286 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3997.14 ± 0.14 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0745 |
| Residual factor for significantly intense reflections | 0.0307 |
| Weighted residual factors for significantly intense reflections | 0.0618 |
| Weighted residual factors for all reflections included in the refinement | 0.0705 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.93 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301878 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/70/ Each referenced PubChem compound corresponds to the full crystal structure. |
7706461.cif |
| 262633 | 2021-03-05 | cif/ Updating files of 7706461 Original log message: Adding full bibliography for 7706461.cif. |
7706461.cif |
| 261130 | 2021-01-22 | cif/ Adding structures of 7706461 via cif-deposit CGI script. |
7706461.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.