Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4335112
Preview
| Coordinates | 4335112.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C33 H32 Br2 Cl2 N4 Pt2 S2 |
|---|---|
| Calculated formula | C33 H32 Br2 Cl2 N4 Pt2 S2 |
| SMILES | [Pt]12([S]([Pt]3([S]1CCN1C=3N(c3ccccc13)Cc1ccccc1)Br)CCN1C=2N(c2ccccc12)Cc1ccccc1)Br.ClCCl |
| 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 | 18.1205 ± 0.0009 Å |
| b | 49.575 ± 0.003 Å |
| c | 15.1791 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 13635.7 ± 1.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 43 |
| Hermann-Mauguin space group symbol | F d d 2 |
| Hall space group symbol | F 2 -2d |
| Residual factor for all reflections | 0.0321 |
| Residual factor for significantly intense reflections | 0.0295 |
| Weighted residual factors for significantly intense reflections | 0.0726 |
| Weighted residual factors for all reflections included in the refinement | 0.0737 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| 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. |
4335112.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 {}' |
4335112.cif |
| 101017 | 2014-02-10 | cif/ Adding structures of 4335112 via cif-deposit CGI script. |
4335112.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.