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Information card for entry 4324091
Preview
| Coordinates | 4324091.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Zirconium (N2N2) Dichloride complex |
|---|---|
| Formula | C18 H32 Cl2 N4 O2 Zr |
| Calculated formula | C18 H32 Cl2 N4 O2 Zr |
| SMILES | [Zr]123(N(c4c(N1CCC[N]3(C)C)cc(OC)c(OC)c4)CCC[N]2(C)C)(Cl)Cl |
| Title of publication | Steric and Electronic Consequences of Flexibility in a Tetradentate Redox-Active Ligand: Ti(IV) and Zr(IV) Complexes |
| Authors of publication | Géza Szigethy; Alan F. Heyduk |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2011 |
| Journal volume | 50 |
| Pages of publication | 125 - 135 |
| a | 8.0438 ± 0.0004 Å |
| b | 10.2298 ± 0.0005 Å |
| c | 27.4376 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2257.7 ± 0.2 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0169 |
| Residual factor for significantly intense reflections | 0.0166 |
| Weighted residual factors for significantly intense reflections | 0.0437 |
| Weighted residual factors for all reflections included in the refinement | 0.0439 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179343 (current) | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/40. |
4324091.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 {}' |
4324091.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4324091.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4324091.cif |
| 24382 | 2011-08-23 | ../uploads/cif-deposit/cod/cif Adding structures of 4324091 via cif-deposit CGI script. |
4324091.cif |
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