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Information card for entry 7215439
Preview
| Coordinates | 7215439.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | Br4 Cd4 Hg4 S4 |
|---|---|
| Calculated formula | Br4 Cd4 Hg4 S4 |
| Title of publication | Synthesis, crystal and band structures, and optical properties of a novel quaternary mercury and cadmium chalcogenidehalide: (Hg2Cd2S2Br)Br |
| Authors of publication | Zou, Jian-Ping; Peng, Qiang; Luo, Sheng-Lian; Tang, Xin-Hua; Zhang, Ai-Qin; Zeng, Gui-Sheng; Guo, Guo-Cong |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 11 |
| Pages of publication | 3862 |
| a | 9.0533 ± 0.0015 Å |
| b | 18.467 ± 0.003 Å |
| c | 4.6354 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 775 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 65 |
| Hermann-Mauguin space group symbol | C m m m |
| Hall space group symbol | -C 2 2 |
| Residual factor for all reflections | 0.0624 |
| Residual factor for significantly intense reflections | 0.0537 |
| Weighted residual factors for significantly intense reflections | 0.1566 |
| Weighted residual factors for all reflections included in the refinement | 0.1615 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180485 (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 7/21/54. |
7215439.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 {}' |
7215439.cif |
| 111947 | 2014-04-28 | cif/ Adding structures of 7215439 via cif-deposit CGI script. |
7215439.cif |
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Users of the data should acknowledge the original authors of the
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