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Information card for entry 7216787
Preview
| Coordinates | 7216787.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H14 Cl2 N2 Ni O4 |
|---|---|
| Calculated formula | C14 H14 Cl2 N2 Ni O4 |
| SMILES | C(=O)(c1c[nH+]cc(c1)C)O[Ni](Cl)(OC(=O)c1c[nH+]cc(c1)C)Cl |
| Title of publication | Structural diversity of 5-methylnicotinate coordination assemblies regulated by metal-ligating tendency and metal-dependent anion effect |
| Authors of publication | Li, Cheng-Peng; Chen, Jing; Liu, Peng-Wen; Du, Miao |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 28 |
| Pages of publication | 6433 |
| a | 13.7216 ± 0.0012 Å |
| b | 7.2942 ± 0.0006 Å |
| c | 16.2528 ± 0.0014 Å |
| α | 90° |
| β | 92.989 ± 0.001° |
| γ | 90° |
| Cell volume | 1624.5 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0376 |
| Residual factor for significantly intense reflections | 0.0351 |
| Weighted residual factors for significantly intense reflections | 0.0974 |
| Weighted residual factors for all reflections included in the refinement | 0.0996 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180498 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/67. |
7216787.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 {}' |
7216787.cif |
| 118208 | 2014-06-27 | cif/ Adding structures of 7216785, 7216786, 7216787, 7216788, 7216789, 7216790, 7216791, 7216792, 7216793 via cif-deposit CGI script. |
7216787.cif |
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Users of the data should acknowledge the original authors of the
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