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Information card for entry 4075432
Preview
| Coordinates | 4075432.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C33 H36 N2 Ni O8 |
|---|---|
| Calculated formula | C33 H36 N2 Ni O8 |
| SMILES | C1(N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=[Ni]12([CH](C(=O)OC)=[CH]1C(=O)OC)[CH](C(=O)OC)=[CH]2C(=O)OC |
| Title of publication | Zerovalent N-Heterocyclic Carbene Complexes of Palladium and Nickel Dimethyl Fumarate: Synthesis, Structure, and Dynamic Behavior |
| Authors of publication | Clement, Nicolas D.; Cavell, Kingsley J.; Ooi, Li-ling |
| Journal of publication | Organometallics |
| Year of publication | 2006 |
| Journal volume | 25 |
| Journal issue | 17 |
| Pages of publication | 4155 |
| a | 14.7055 ± 0.0003 Å |
| b | 10.9864 ± 0.0002 Å |
| c | 19.5639 ± 0.0004 Å |
| α | 90° |
| β | 98.248 ± 0.001° |
| γ | 90° |
| Cell volume | 3128.06 ± 0.11 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1471 |
| Residual factor for significantly intense reflections | 0.0595 |
| Weighted residual factors for significantly intense reflections | 0.127 |
| Weighted residual factors for all reflections included in the refinement | 0.1548 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178643 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/54. |
4075432.cif |
| 132589 | 2015-03-02 | cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name *.cif | xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s*\'(\d*\.\d*)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion). |
4075432.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4075432.cif |
| 49238 | 2012-03-27 | ../uploads/cif-deposit/cod/cif Adding structures of 4075431, 4075432, 4075433, 4075434 via cif-deposit CGI script. |
4075432.cif |
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Users of the data should acknowledge the original authors of the
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