Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1558997
Preview
| Coordinates | 1558997.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (H3 tacn) trans-[Ir(H2O)4Cl2](SO4)2 (tacn = 1,4,7-triazacyclononane) |
|---|---|
| Formula | C6 H26 Cl2 Ir N3 O12 S2 |
| Calculated formula | C6 H26 Cl2 Ir N3 O12 S2 |
| SMILES | S(=O)(=O)([O-])[O-].C1C[NH2+]CC[NH2+]CC[NH2+]1.Cl[Ir]([OH2])([OH2])(Cl)([OH2])[OH2].S(=O)(=O)([O-])[O-] |
| Title of publication | Crystal Structure of the Double Salt (H3 tacn) trans-[Ir(H2O)4Cl2](SO4)2 (tacn = 1,4,7-triazacyclononane) |
| Authors of publication | Flensburg, Claus; Simonsen, Kim; Skov, Lars Kobberoe |
| Journal of publication | Acta Chemica Scandinavica |
| Year of publication | 1993 |
| Journal volume | 47 |
| Pages of publication | 862 - 866 |
| a | 11.8667 ± 0.0014 Å |
| b | 8.1145 ± 0.0011 Å |
| c | 19.319 ± 0.003 Å |
| α | 90° |
| β | 92.812 ± 0.011° |
| γ | 90° |
| Cell volume | 1858 ± 0.4 Å3 |
| Ambient diffraction temperature | 122 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for significantly intense reflections | 0.026 |
| Weighted residual factors for all reflections included in the refinement | 0.075 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 256199 (current) | 2020-09-07 | cif/ Adding structures of 1558997 via cif-deposit CGI script. |
1558997.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.