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Information card for entry 6000621
Preview
| Coordinates | 6000621.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | Ba H3 Na Pd |
|---|---|
| Calculated formula | Ba H3 Na Pd |
| Title of publication | The first trigonal planar transition metal-hydrogen complex in NaBaPdH3 |
| Authors of publication | Malin Olofsson; Mikael Kritikos; Dag Noréus |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 1998 |
| Journal volume | 37 |
| Pages of publication | 2900 - 2902 |
| a | 6.048 ± 0.001 Å |
| b | 6.048 ± 0.001 Å |
| c | 6.061 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 192 ± 0.1 Å3 |
| Cell temperature | 150 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 194 |
| Hermann-Mauguin space group symbol | P 63/m m c |
| Hall space group symbol | -P 6c 2c |
| Residual factor for all reflections | 0.0221 |
| Residual factor for significantly intense reflections | 0.0197 |
| Weighted residual factors for all reflections | 0.0421 |
| Weighted residual factors for significantly intense reflections | 0.04 |
| Goodness-of-fit parameter for all reflections | 1.254 |
| Goodness-of-fit parameter for significantly intense reflections | 1.248 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKa |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277869 (current) | 2022-09-15 | cif/ Added space group information derived from the space group operation list using the 'cif_filter' program. |
6000621.cif |
| 134621 | 2015-04-02 | The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script. |
6000621.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 {}' |
6000621.cif |
| 120070 | 2014-07-11 | cif/ (saulius@koala.ibt.lt) Adding DOIs for structures in ranges 5, 6 and 8. |
6000621.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
6000621.cif |
| 21739 | 2011-06-27 | smi/7 More SMILES and a few minor CIF fixes. |
6000621.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
6000621.cif |
| 878 | 2009-11-19 | cif/6/ Splitting the corrected 6.cif file, adding the splitted range 6 files: cif_split_primitive -o 6/ < 6.cif |
6000621.cif |
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Users of the data should acknowledge the original authors of the
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