Selected crystallographic data for the complexes [Cu(acac)(phen)(ClO4)] (4) and [Cu(acac)(dpq)(ClO4)] (5).
| Empirical formula | C17H15ClCuN2O6.50 | C19H15ClCuN4O6 |
| F w, g M−1 | 450.30 | 494.34 |
| Crystal system | Triclinic | Monoclinic |
| Space group | P1̄ | P21/n |
| a, Å | 8.596(2) | 10.1600(12) |
| b, Å | 10.119(2) | 9.5194(10) |
| c, Å | 12.532(3) | 20.454(3) |
| α, ° | 97.262(11) | 90 |
| β, ° | 105.219(11) | 102.925(7) |
| γ, ° | 111.170(11) | 90 |
| V, Å3 | 950.7(4) | 1928.1(4) |
| Z | 2 | 4 |
| T, K | 296(2) | 296(2) |
| ρ calcd, g cm−3 | 1.573 | 1.703 |
| λ, Å (Mo-Kα) | 0.71073 | 0.71073 |
| μ, cm−1 | 1.328 | 1.319 |
| Data/restraints/parameters | 5952/0/252 | 4514/0/283 |
| F(000) | 458 | 1004 |
| Goodness-of-fit | 1.082 | 1.081 |
| R(Fo)a, I > 2σ(I) [wR(Fo)b] | 0.0463 [0.1439] | 0.0559 [0.1479] |
| R (all data) [wR (all data)] | 0.0671 [0.1647] | 0.0830 [0.1649] |
| Largest diff. peak and hole (e Å−3) | 0.982, −0.706 | 1.624, −0.678 |
a
R = Σ‖Fo| − |Fc‖/Σ|Fo|.
b
wR = {Σ[w(Fo2 − Fc2)2]/Σ[w(Fo)2]}1/2; w = [σ2(Fo)2 + (AP)2 + BP]−1, where P = (Fo2 + 2Fc2)/3, A = 0.1020; B = 0.0068 for 4 and A = 0.0861; B = 1.0893 for 5.