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Information card for entry 7011583
Preview
| Coordinates | 7011583.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Ni(oda)(bipy)(H2O).1.5H2O |
|---|---|
| Formula | C14 H19 N2 Ni O8.5 |
| Calculated formula | C14 H19 N2 Ni O8.5 |
| SMILES | [Ni]123([n]4c(c5[n]1cccc5)cccc4)(OC(=O)C[O]3CC(=O)O2)[OH2].O.O.O |
| Title of publication | Synthesis and molecular structure of oxydiacetate complexes of nickel(II) and cobalt(II). Theoretical analysis of the planar and non-planar conformations of oxydiacetate ligand and oxydiacetic acid |
| Authors of publication | Abdessamad Grirrane; Antonio Pastor; Andrea Ienco; Carlo Mealli; Agustín Galindo |
| Journal of publication | J. Chem. Soc., Dalton Trans. |
| Year of publication | 2002 |
| Journal issue | 19 |
| Pages of publication | 3771 - 3777 |
| a | 13.56 ± 0.005 Å |
| b | 47.533 ± 0.005 Å |
| c | 10.781 ± 0.005 Å |
| α | 90 ± 0.005° |
| β | 90 ± 0.005° |
| γ | 90 ± 0.005° |
| Cell volume | 6949 ± 4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 43 |
| Hermann-Mauguin space group symbol | F d d 2 |
| Hall space group symbol | F 2 -2d |
| Residual factor for all reflections | 0.0342 |
| Residual factor for significantly intense reflections | 0.0281 |
| Weighted residual factors for significantly intense reflections | 0.0766 |
| Weighted residual factors for all reflections included in the refinement | 0.0802 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.148 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7011583.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7011583.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7011583.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7011583.cif |
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Users of the data should acknowledge the original authors of the
structural data.