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Information card for entry 7216194
Preview
| Coordinates | 7216194.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38 H40 Cl4 Cu2 N6 O7 |
|---|---|
| Calculated formula | C38 H40 Cl4 Cu2 N6 O7 |
| SMILES | [Cu]12(Cl)(OC(=O)C([NH2]1)Cc1ccc(Cl)cc1)[n]1c(cccc1)c1[n]2cccc1.[Cu]12(OC(=O)C([NH2]1)Cc1ccc(Cl)cc1)([n]1c(c3[n]2cccc3)cccc1)[OH2].[Cl-].O.O |
| Title of publication | A critical look on the nature of the intra-molecular interligand π,π-stacking interaction in mixed-ligand copper(II) complexes of aromatic side-chain amino acidates and α,α'-diimines |
| Authors of publication | Mukhopadhyay, Uday; Choquesillo-Lazarte, Duane; Niclós-Gutiérrez, Juan; Bernal, Ivan |
| Journal of publication | CrystEngComm |
| Year of publication | 2004 |
| Journal volume | 6 |
| Journal issue | 102 |
| Pages of publication | 627 - 632 |
| a | 11.766 ± 0.003 Å |
| b | 24.48 ± 0.005 Å |
| c | 14.315 ± 0.004 Å |
| α | 90° |
| β | 100.78 ± 0.03° |
| γ | 90° |
| Cell volume | 4050.4 ± 1.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.1322 |
| Residual factor for significantly intense reflections | 0.0499 |
| Weighted residual factors for significantly intense reflections | 0.093 |
| Weighted residual factors for all reflections included in the refinement | 0.1188 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275109 (current) | 2022-05-06 | cif/7/21/61/ Updated bibliographic information in entries 7216194-7216195. |
7216194.cif |
| 180492 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/61. |
7216194.cif |
| 114636 | 2014-05-28 | cif/ Adding structures of 7216194, 7216195 via cif-deposit CGI script. |
7216194.cif |
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Users of the data should acknowledge the original authors of the
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