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Information card for entry 4321681
Preview
| Coordinates | 4321681.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H14 Hg N4 S2 |
|---|---|
| Calculated formula | C18 H14 Hg N4 S2 |
| SMILES | [Hg]12([S]=C(c3n1ccc3)c1[nH]ccc1)[S]=C(c1n2ccc1)c1[nH]ccc1 |
| Title of publication | 2-Pyrrolylthiones as Monoanionic Bidentate N,S-Chelators: Synthesis and Molecular Structure of 2-Pyrrolylthionato Complexes of Nickel(II), Cobalt(III), and Mercury(II) |
| Authors of publication | Christian Brückner; Stephen J. Rettig; David Dolphin |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2000 |
| Journal volume | 39 |
| Pages of publication | 6100 - 6106 |
| a | 8.443 ± 0.002 Å |
| b | 14.278 ± 0.001 Å |
| c | 7.4451 ± 0.0012 Å |
| α | 90.561 ± 0.009° |
| β | 97.64 ± 0.02° |
| γ | 104.25 ± 0.009° |
| Cell volume | 861.3 ± 0.3 Å3 |
| Cell temperature | 294.2 K |
| Ambient diffraction temperature | 294.2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for all reflections included in the refinement | 0.0404 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.395 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4321681.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 {}' |
4321681.cif |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4321681.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4321681.cif |
| 19446 | 2011-05-09 | ../uploads/cif-deposit/cod/cif Adding structures of 4321681 via cif-deposit CGI script. |
4321681.cif |
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Users of the data should acknowledge the original authors of the
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