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Information card for entry 4312520
Preview
| Coordinates | 4312520.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H24 Cl2 N6 O8 Zn |
|---|---|
| Calculated formula | C22 H24 Cl2 N6 O8 Zn |
| SMILES | [Zn]123([n]4ccccc4C[N]1(Cc1[n]2cccc1)Cc1[n]3cccc1)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC |
| Title of publication | First Row Divalent Transition Metal Complexes of Aryl-Appended Tris((pyridyl)methyl)amine Ligands: Syntheses, Structures, Electrochemistry, and Hydroxamate Binding Properties |
| Authors of publication | Magdalena M. Makowska-Grzyska; Ewa Szajna; Crystal Shipley; Atta M. Arif; Michael H. Mitchell; Jason A. Halfen; Lisa M. Berreau |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2003 |
| Journal volume | 42 |
| Pages of publication | 7472 - 7488 |
| a | 14.4377 ± 0.0003 Å |
| b | 10.8203 ± 0.0003 Å |
| c | 18.7587 ± 0.0004 Å |
| α | 90° |
| β | 110.631 ± 0.0013° |
| γ | 90° |
| Cell volume | 2742.56 ± 0.11 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.05 |
| Residual factor for significantly intense reflections | 0.0346 |
| Weighted residual factors for significantly intense reflections | 0.0806 |
| Weighted residual factors for all reflections included in the refinement | 0.0879 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301837 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
4312520.cif |
| 179164 | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/25. |
4312520.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4312520.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4312520.cif |
| 17004 | 2011-03-31 | cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif | sort | xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} | > cif_filter --add-cif-header {} | > sponge {} ) 2>&1 | grep NOTE; then svn revert {}; > fi' ) & |
4312520.cif |
| 5533 | 2011-01-05 | ../uploads/cif-deposit/cod/cif Adding structures of 4312520 via cif-deposit CGI script. |
4312520.cif |
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