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Information card for entry 1509252
Preview
| Coordinates | 1509252.cif |
|---|---|
| Structure factors | 1509252.hkl |
| Original paper (by DOI) | HTML |
| Formula | C22 H28 Cl2 Cu N12 O11 |
|---|---|
| Calculated formula | C22 H28 Cl2 Cu N12 O11 |
| SMILES | [Cu]1([n]2c(c3[n]1cccn3)nccc2)([n]1cnn2c1nc(C)cc2C)([n]1cnn2c1nc(C)cc2C)([OH2])[OH2].O.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-] |
| Title of publication | New Metal Complexes with 1,2,4-Triazolo[1,5-a]Pyrimidines and the Chelating Ligand 1,3-Propanediamine |
| Authors of publication | Ana B. Caballero; Clotilde Marín; Inmaculada Ramírez-Macías; Antonio Rodríquez-Diéguez; Miguel Quirós; Juan M. Salas; Manuel Sanchéz-Moreno |
| Journal of publication | Polyhedron |
| Year of publication | 2012 |
| Journal volume | 33 |
| Pages of publication | 137 - 144 |
| a | 12.2331 ± 0.0007 Å |
| b | 18.6877 ± 0.0011 Å |
| c | 14.1421 ± 0.0008 Å |
| α | 90° |
| β | 99.015 ± 0.001° |
| γ | 90° |
| Cell volume | 3193.1 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0499 |
| Residual factor for significantly intense reflections | 0.0384 |
| Weighted residual factors for significantly intense reflections | 0.109 |
| Weighted residual factors for all reflections included in the refinement | 0.1153 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181862 (current) | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in range 1. |
1509252.cif 1509252.hkl |
| 180706 | 2016-04-02 | hkl/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1509252.cif 1509252.hkl |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1509252.cif 1509252.hkl |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1509252.cif 1509252.hkl |
| 82085 | 2013-04-22 | cif/ hkl/ Adding structures of 1509252 via cif-deposit CGI script. |
1509252.cif 1509252.hkl |
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Users of the data should acknowledge the original authors of the
structural data.