Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7216410
Preview
| Coordinates | 7216410.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | Ag3 Ga3 Se8 Si |
|---|---|
| Calculated formula | Ag3 Ga3 Se8 Si |
| Title of publication | Ag3Ga3SiSe8: a new infrared nonlinear optical material with a chalcopyrite structure |
| Authors of publication | Mei, Dajiang; Gong, Pifu; Lin, Zheshuai; Feng, Kai; Yao, Jiyong; Huang, Fuqiang; Wu, Yicheng |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 30 |
| Pages of publication | 6836 |
| a | 5.9041 ± 0.0008 Å |
| b | 5.9041 ± 0.0008 Å |
| c | 10.499 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 365.98 ± 0.1 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 122 |
| Hermann-Mauguin space group symbol | I -4 2 d |
| Hall space group symbol | I -4 2bw |
| Residual factor for all reflections | 0.0315 |
| Residual factor for significantly intense reflections | 0.0273 |
| Weighted residual factors for significantly intense reflections | 0.0547 |
| Weighted residual factors for all reflections included in the refinement | 0.0558 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.134 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180495 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/64. |
7216410.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
7216410.cif |
| 121578 | 2014-08-08 | cif/ Updating files of 7216410 Original log message: Adding full bibliography for 7216410.cif. |
7216410.cif |
| 116016 | 2014-06-06 | cif/ Adding structures of 7216410 via cif-deposit CGI script. |
7216410.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.