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Information card for entry 4107613
Preview
| Coordinates | 4107613.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H62 Cl0.7 I1.3 N4 O Zr |
|---|---|
| Calculated formula | C36 H62 Cl0.7 I1.3 N4 O Zr |
| Title of publication | π.-π. Bonding Interactions Generated by Halogen Oxidation of Zirconium(IV) Redox-Active Ligand Complexes |
| Authors of publication | Nicole A. Ketterer; Hongjun Fan; Karen J. Blackmore; Xiaofan Yang; Joseph W. Ziller; Mu-Hyun Baik; Alan F. Heyduk |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2008 |
| Journal volume | 130 |
| Pages of publication | 4364 - 4374 |
| a | 11.7217 ± 0.001 Å |
| b | 17.3104 ± 0.0015 Å |
| c | 20.0003 ± 0.0017 Å |
| α | 90° |
| β | 100.315 ± 0.002° |
| γ | 90° |
| Cell volume | 3992.6 ± 0.6 Å3 |
| Cell temperature | 158 ± 2 K |
| Ambient diffraction temperature | 158 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0518 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.1017 |
| Weighted residual factors for all reflections included in the refinement | 0.1097 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4107613.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 {}' |
4107613.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4107613.cif |
| 55315 | 2012-05-04 | cif/ Adding structures of 4107613 via cif-deposit CGI script. |
4107613.cif |
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