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Information card for entry 4501846
Preview
| Coordinates | 4501846.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | trans-bis(6-hydroxypicolinato-N,O)bis(pyridine)nickel(II) pyridine solvate |
|---|---|
| Chemical name | trans-bis(6-hydroxypyridine-2-carboxylato-N,O)bis(pyridine) nickel(II) pyridine solvate |
| Formula | C27 H23 N5 Ni O6 |
| Calculated formula | C27 H23 N5 Ni O6 |
| SMILES | [Ni]12([n]3c(cccc3O)C(=O)O1)([n]1c(cccc1O)C(=O)O2)([n]1ccccc1)[n]1ccccc1.n1ccccc1 |
| Title of publication | Disappearing and Concomitant Polymorphism of Nickel(II) Complexes with 6-Hydroxypicolinic Acid. Structural and Density Functional Theory Studies |
| Authors of publication | Kukovec, Boris-Marko; Vaz, Pedro D.; Calhorda, Maria José; Popović, Zora |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 8 |
| Pages of publication | 3685 |
| a | 10.9683 ± 0.0006 Å |
| b | 13.2557 ± 0.0006 Å |
| c | 17.9843 ± 0.0008 Å |
| α | 90° |
| β | 105.81 ± 0.005° |
| γ | 90° |
| Cell volume | 2515.9 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.1484 |
| Residual factor for significantly intense reflections | 0.0509 |
| Weighted residual factors for significantly intense reflections | 0.0868 |
| Weighted residual factors for all reflections included in the refinement | 0.1095 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.869 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179549 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/18. |
4501846.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501846.cif |
| 36134 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4501844, 4501845, 4501846 via cif-deposit CGI script. |
4501846.cif |
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