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Information card for entry 1518320
Preview
| Coordinates | 1518320.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H19 Cd Cl N6 O6 |
|---|---|
| Calculated formula | C28 H19 Cd Cl N6 O6 |
| SMILES | [Cd]123(OC(=O)c4[n]3[nH]cc4)([n]3cccc4ccc5ccc[n]1c5c34)[n]1cccc3ccc4ccc[n]2c4c13.Cl(=O)(=O)(=O)[O-] |
| Title of publication | Three d10 metal coordination compounds based on pyrazole-3-carboxylic acid showing mixed-ligand characteristic: Syntheses, crystal structures, and photoluminescent properties |
| Authors of publication | Liu, Guang-Ning; Zhu, Wen-Juan; Chu, Ya-Nan; Li, Cuncheng |
| Journal of publication | Inorganica Chimica Acta |
| Year of publication | 2015 |
| Journal volume | 425 |
| Pages of publication | 28 - 35 |
| a | 15.0658 ± 0.0005 Å |
| b | 13.145 ± 0.0003 Å |
| c | 15.5206 ± 0.0005 Å |
| α | 90° |
| β | 112.932 ± 0.004° |
| γ | 90° |
| Cell volume | 2830.78 ± 0.17 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0812 |
| Residual factor for significantly intense reflections | 0.0571 |
| Weighted residual factors for significantly intense reflections | 0.1602 |
| Weighted residual factors for all reflections included in the refinement | 0.1872 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211196 (current) | 2018-09-27 | cod/ Removing the _chemical_name_common and _chemical_name_systematic data items that contained the summary chemical formula instead of the chemical name from 6249 entries. |
1518320.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518320.cif |
| 171452 | 2015-12-11 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 1. |
1518320.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 {}' |
1518320.cif |
| 127931 | 2014-11-27 | cif/ Adding structures of 1518319, 1518320, 1518321 via cif-deposit CGI script. |
1518320.cif |
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