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Information card for entry 4509017
Preview
| Coordinates | 4509017.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H5 Cl2 F4 Hg2 N O2 |
|---|---|
| Calculated formula | C12 H5 Cl2 F4 Hg2 N O2 |
| SMILES | [Hg](Cl)c1c([Hg]Cl)c(F)c(F)c(F)c1F.N(=O)(=O)c1ccccc1 |
| Title of publication | Preparation and Crystallography of 1,2-Bis(chloromercurio)tetrafluorobenzene Adducts with Nitrobenzene and Nitrotoluenes |
| Authors of publication | Yakovenko, Andrey A.; Gallegos, Jose H.; Antipin, Mikhail Yu.; Timofeeva, Tatiana V. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2009 |
| Journal volume | 9 |
| Journal issue | 1 |
| Pages of publication | 66 |
| a | 7.127 ± 0.003 Å |
| b | 7.181 ± 0.003 Å |
| c | 15.042 ± 0.007 Å |
| α | 90° |
| β | 99.976 ± 0.008° |
| γ | 90° |
| Cell volume | 758.2 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.043 |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for significantly intense reflections | 0.0877 |
| Weighted residual factors for all reflections included in the refinement | 0.0898 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.999 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179626 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/90. |
4509017.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 {}' |
4509017.cif |
| 97076 | 2014-01-29 | cif/ Adding structures of 4509017, 4509018, 4509019, 4509020, 4509021 via cif-deposit CGI script. |
4509017.cif |
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Users of the data should acknowledge the original authors of the
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