Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2021559
Preview
| Coordinates | 2021559.cif |
|---|---|
| Structure factors | 2021559.hkl |
| Original IUCr paper | HTML |
| Chemical name | [Pentaaquacobalt(III)]-μ-aspartato-[γ-octamolybdato]-μ-aspartato- [pentaaquacobalt(III)] |
|---|---|
| Formula | C8 H40 Co2 Mo8 N2 O48 |
| Calculated formula | C8 H40 Co2 Mo8 N2 O48 |
| SMILES | [Mo]123(=O)(O[Mo]45(=O)(=O)[O]6[Mo]789(=O)[O]%10[Mo]%11(=O)(=O)(O[Mo]%12(O7)(=O)(=O)[O]7[Mo]([O]148)(=O)([O]3[Mo]7(O2)(=O)(=O)OC(=O)C[C@H]([NH3+])C(=O)O[Co]([OH2])([OH2])([OH2])([OH2])[OH2])(O5)[O]9%11%12)O[Mo]6%10(=O)(=O)OC(=O)C[C@@H]([NH3+])C(=O)O[Co]([OH2])([OH2])([OH2])([OH2])[OH2])=O.O.O.O.O |
| Title of publication | An inorganic‒organic hybrid supramolecular framework based on the γ-[Mo~8~O~26~]^4{-^} cluster and cobalt complex of aspartic acid: X-ray structure and DFT study |
| Authors of publication | Tahmasebi, Morteza; Mirzaei, Masoud; Eshtiagh-Hosseini, Hossein; Mague, Joel T.; Bauzá, Antonio; Frontera, Antonio |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 4 |
| Pages of publication | 469 - 477 |
| a | 11.507 ± 0.004 Å |
| b | 12.853 ± 0.005 Å |
| c | 15.795 ± 0.006 Å |
| α | 90° |
| β | 110.602 ± 0.005° |
| γ | 90° |
| Cell volume | 2186.7 ± 1.4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0363 |
| Residual factor for significantly intense reflections | 0.0297 |
| Weighted residual factors for significantly intense reflections | 0.0761 |
| Weighted residual factors for all reflections included in the refinement | 0.0777 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 214432 (current) | 2019-04-01 | cif/ hkl/ Adding structures of 2021559 via cif-deposit CGI script. |
2021559.cif 2021559.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.