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Information card for entry 4331472
Preview
| Coordinates | 4331472.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H24 Cl Co N4 O7 |
|---|---|
| Calculated formula | C22 H24 Cl Co N4 O7 |
| SMILES | [Co]1234(OC(=O)O1)[N](CCc1[n]2cccc1)(CCc1[n]3cccc1)CCc1[n]4cccc1.Cl(=O)(=O)(=O)[O-] |
| Title of publication | Cobalt(III) Carbonate and Bicarbonate Chelate Complexes of Tripodal Tetraamine Ligands Containing Pyridyl Donors: The Steric Basis for the Stability of Chelated Bicarbonate Complexes |
| Authors of publication | Jaffray, Paul M.; McClintock, Lisa F.; Baxter, Kay E.; Blackman, Allan G. |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2005 |
| Journal volume | 44 |
| Journal issue | 12 |
| Pages of publication | 4215 - 4225 |
| a | 14.865 ± 0.0015 Å |
| b | 14.8578 ± 0.0014 Å |
| c | 20.474 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4521.9 ± 0.8 Å3 |
| Cell temperature | 161 ± 2 K |
| Ambient diffraction temperature | 161 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0697 |
| Residual factor for significantly intense reflections | 0.0621 |
| Weighted residual factors for significantly intense reflections | 0.1218 |
| Weighted residual factors for all reflections included in the refinement | 0.1247 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.268 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4331472.cif |
| 179417 | 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 4/33/14. |
4331472.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 {}' |
4331472.cif |
| 97634 | 2014-01-29 | cif/ Adding structures of 4331469, 4331470, 4331471, 4331472, 4331473 via cif-deposit CGI script. |
4331472.cif |
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Users of the data should acknowledge the original authors of the
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