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Information card for entry 4321682
Preview
| Coordinates | 4321682.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H14.57 N4 Ni O0.28 S2 |
|---|---|
| Calculated formula | C18 H14 N4 Ni O0.0943333 S2 |
| 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 | 18.4666 ± 0.0011 Å |
| b | 18.4666 ± 0.0011 Å |
| c | 26.404 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 7797.8 ± 0.9 Å3 |
| Cell temperature | 294.2 K |
| Ambient diffraction temperature | 294.2 K |
| Number of distinct elements | 6 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for significantly intense reflections | 0.032 |
| Weighted residual factors for all reflections included in the refinement | 0.033 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.78 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| 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. |
4321682.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 {}' |
4321682.cif |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4321682.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4321682.cif |
| 19447 | 2011-05-09 | ../uploads/cif-deposit/cod/cif Adding structures of 4321682 via cif-deposit CGI script. |
4321682.cif |
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