Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2239521
Preview
| Coordinates | 2239521.cif |
|---|---|
| Structure factors | 2239521.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Tricaesium scandium(III) hexachloride |
|---|---|
| Formula | Cl6 Cs3 Sc |
| Calculated formula | Cl6 Cs3 Sc |
| SMILES | [Cs+].[Cs+].[Cs+].[Sc](Cl)(Cl)(Cl)([Cl-])([Cl-])[Cl-] |
| Title of publication | Cs~3~ScCl~6~ |
| Authors of publication | Ward, Matthew D.; Ibers, James A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | i25 |
| a | 26.331 ± 0.0005 Å |
| b | 7.9632 ± 0.0002 Å |
| c | 12.7085 ± 0.0003 Å |
| α | 90° |
| β | 100.006 ± 0.001° |
| γ | 90° |
| Cell volume | 2624.17 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0285 |
| Residual factor for significantly intense reflections | 0.0228 |
| Weighted residual factors for significantly intense reflections | 0.0491 |
| Weighted residual factors for all reflections included in the refinement | 0.0503 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.332 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181895 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/95. |
2239521.cif 2239521.hkl |
| 181314 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/95. |
2239521.cif 2239521.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239521.cif 2239521.hkl |
| 113289 | 2014-05-10 | cif/ hkl/ Adding structures of 2239521 via cif-deposit CGI script. |
2239521.cif 2239521.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.