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Information card for entry 7203962
Preview
| Coordinates | 7203962.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H22 Cl2 N6 O6 Zn |
|---|---|
| Calculated formula | C32 H22 Cl2 N6 O6 Zn |
| SMILES | [Zn]12(Oc3c(Cl)cc(N(=O)=O)cc3)(Oc3c(Cl)cc(N(=O)=O)cc3)([n]3ccccc3c3[n]1cccc3)[n]1ccccc1c1[n]2cccc1 |
| Title of publication | A new octupolar material for quadratic nonlinear optics: tris(2,2'-bipyridyl)Zn(ii) tetrakis(2-chloro-4-nitrophenolate)Zn(ii) |
| Authors of publication | Evans, Cara C.; Masse, René; Nicoud, Jean-François; Bagieu-Beucher, Muriel |
| Journal of publication | Journal of Materials Chemistry |
| Year of publication | 2000 |
| Journal volume | 10 |
| Journal issue | 6 |
| Pages of publication | 1419 |
| a | 11.2655 ± 0.0006 Å |
| b | 16.7247 ± 0.0008 Å |
| c | 9.6229 ± 0.0004 Å |
| α | 94.18 ± 0.003° |
| β | 109 ± 1° |
| γ | 106.026 ± 0.003° |
| Cell volume | 1621 ± 12 Å3 |
| Cell temperature | 296.2 K |
| Ambient diffraction temperature | 296.2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0314 |
| Residual factor for significantly intense reflections | 0.031 |
| Weighted residual factors for all reflections | 0.046 |
| Weighted residual factors for all reflections included in the refinement | 0.046 |
| Goodness-of-fit parameter for all reflections | 2.99 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.99 |
| Diffraction radiation wavelength | 0.5608 Å |
| Diffraction radiation type | AgKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7203962.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7203962.cif |
| 129439 | 2015-01-07 | cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ | codid2file \ | xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'|\\?|none)/_exptl_crystal_density_method ./i" |
7203962.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7203962.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7203962.cif |
| 3890 | 2010-12-07 | cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/. |
7203962.cif |
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Users of the data should acknowledge the original authors of the
structural data.