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Information card for entry 4320762
Preview
| Coordinates | 4320762.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [Cu(dmppy)(o-phen)][NaClO4].1.5CH3CN |
|---|---|
| Formula | C24 H15.5 Cl Cu N6.5 Na O6 |
| Calculated formula | C24 H14 Cl Cu N6.5 Na O6 |
| SMILES | C1(N(C)[Cu]23([n]4c5c6[n]2cccc6ccc5ccc4)N(C(c2cccc1[n]32)=O)C)=O.N#CC.N#CC.O=Cl(=O)(=O)[O-].[Na+] |
| Title of publication | Structure-Spectroscopy Correlation in Distorted Five-Coordinate Cu(II) Complexes: A Case Study with a Set of Closely Related Copper Complexes of Pyridine-2,6-dicarboxamide Ligands |
| Authors of publication | Dana S. Marlin; Marilyn M. Olmstead; Pradip K. Mascharak |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2001 |
| Journal volume | 40 |
| Pages of publication | 7003 - 7008 |
| a | 11.546 ± 0.002 Å |
| b | 10.741 ± 0.002 Å |
| c | 21.402 ± 0.003 Å |
| α | 90° |
| β | 96.201 ± 0.015° |
| γ | 90° |
| Cell volume | 2638.7 ± 0.8 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1207 |
| Residual factor for significantly intense reflections | 0.0699 |
| Weighted residual factors for significantly intense reflections | 0.168 |
| Weighted residual factors for all reflections included in the refinement | 0.2035 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| 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. |
4320762.cif |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4320762.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4320762.cif |
| 18007 | 2011-04-15 | ../uploads/cif-deposit/cod/cif Adding structures of 4320762 via cif-deposit CGI script. |
4320762.cif |
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