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Information card for entry 4335110
Preview
| Coordinates | 4335110.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H30 Br2 N4 Ni2 S2 |
|---|---|
| Calculated formula | C32 H30 Br2 N4 Ni2 S2 |
| SMILES | [Ni]12([S](CCN3C=1N(c1ccccc31)Cc1ccccc1)[Ni]1(Br)[S]2CCN2C=1N(c1ccccc12)Cc1ccccc1)Br |
| Title of publication | A Comparative Study on Dinuclear and Multinuclear Ni(II), Pd(II), and Pt(II) Complexes of a Thiolato-Functionalized, Benzannulated N-Heterocyclic Carbene Ligand |
| Authors of publication | Dan Yuan; Han Vinh Huynh |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2013 |
| Journal volume | 52 |
| Pages of publication | 6627 - 6634 |
| a | 9.7788 ± 0.0004 Å |
| b | 15.2048 ± 0.0006 Å |
| c | 21.1848 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3149.9 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0828 |
| Residual factor for significantly intense reflections | 0.0508 |
| Weighted residual factors for significantly intense reflections | 0.1051 |
| Weighted residual factors for all reflections included in the refinement | 0.1156 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.989 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179454 (current) | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/51. |
4335110.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 {}' |
4335110.cif |
| 101015 | 2014-02-10 | cif/ Adding structures of 4335110 via cif-deposit CGI script. |
4335110.cif |
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Users of the data should acknowledge the original authors of the
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