Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2019549
Preview
| Coordinates | 2019549.cif |
|---|---|
| Structure factors | 2019549.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Pentathallium dimercury pentabromide tetraiodide |
|---|---|
| Formula | Br5 Hg2 I4 Tl5 |
| Calculated formula | Br5 Hg2 I4 Tl5 |
| SMILES | [Tl+].[Tl+].[Tl+].[Tl+].[Tl+].[Hg](I)(I)([Br-])[Br-].[Hg](I)(I)([Br-])[Br-].[Br-] |
| Title of publication | A new semiconducting quaternary mixed halogenide: pentathallium dimercury pentabromide tetraiodide, Tl~5~Hg~2~Br~5~I~4~ |
| Authors of publication | Pavlyuk, Volodymyr; Dmytriv, Grygoriy; Szyrej, Malgorzata; Levkovets, Sergii; Parasyuk, Oleh |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| a | 8.5611 ± 0.0006 Å |
| b | 8.5611 ± 0.0006 Å |
| c | 30.227 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2215.4 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 140 |
| Hermann-Mauguin space group symbol | I 4/m c m |
| Hall space group symbol | -I 4 2c |
| Residual factor for all reflections | 0.0289 |
| Residual factor for significantly intense reflections | 0.0271 |
| Weighted residual factors for significantly intense reflections | 0.0629 |
| Weighted residual factors for all reflections included in the refinement | 0.0637 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.989 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181865 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/95. |
2019549.cif 2019549.hkl |
| 180863 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/95. |
2019549.cif 2019549.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019549.cif 2019549.hkl |
| 113342 | 2014-05-11 | cif/ hkl/ Adding structures of 2019549 via cif-deposit CGI script. |
2019549.cif 2019549.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.