Crystal Structure of [[Cu(dimer-ligand)](Me4N) (Et2O)1.5 (H2O)0.5
| Id | 7705180 |
| Common name | [[Cu(dimer-ligand)](Me4N) (Et2O)1.5 (H2O)0.5 |
| Chemical name | The data used for structure solution was derived from a poor quality crystal. Many atoms were treated as disordered model with their occupancies refined freely. The final refinement of structure model gave the occupancies of main structure and Me4N cation as 0.59 and 0.41. The two Et2O molecules were treated as disordered models with occupancies of 0.59/0.41 and 0.52/0.48,respectively. The bond lengths, bond angles and the temperature factors of those disordered atoms were restrained by using commands of DFIX and DELU & SIMU, except for the disordered copper ion which was refined freely. The hydrogen atoms were added geometrically except for those for water molecule on which the two hydrogen atoms were added from Fourier Maps and set to point to the hydrogen acceptors of oxygen and nitrogen atoms on the ligand. |
| a (Å) | 12.7226(11) |
| b (Å) | 15.0739(14) |
| c (Å) | 16.6986(15) |
| α (°) | 82.653(4) |
| β (°) | 68.845(3) |
| γ (°) | 68.250(3) |
| V (Å3) | 2773.9(4) |
| Temperature (K) | 150(2) |
| Rint | 0.0672 |
Publication: Dalton transactions (Cambridge, England : 2003) (2020) 49, 35 12189-12196