Table 1.
Crystal data and structure refinement of 1.
| Empirical formula | C16 H16 Cu N2 O6 (ccdc no. 900538) |
|---|---|
| Formula weight | 395.86 |
| Temperature | 296 K |
| Wave length | 0.71073Å |
| Crystal system | Monoclinic |
| Space group | P21/n (No. 14) |
| Unit cell dimensions | a = 6.4125 (5)Å, b = 18.2936 (16) Å, c = 7.1201 (6) Å β = 103.669 (5)° |
| Volume | 811.59 (12) Å3 |
| Z | 2 |
| Density (calculated) g.cm−3 | 1.620 |
| Absorption coefficient(μ) | 1.382 |
| F (000) | 406 |
| Crystal size (mm) | 0.02 × 0.08 × 0.12 |
| Index ranges | -7: 7; -22: 22; -8: 8 |
| θ range for data collection | 2.2 to 25.7° |
| Total, Unique Data, R (int) | 11748, 1538, 0.031 |
| Observed data [I > 2.0 σ(I)] | 1328 |
| Completeness to θ = 27.6° | 100 % |
| Absorption correction | Empirical |
| Nref, Npar. | 1538, 117 |
| Goodness-of-fit on F2 | 0.99 |
| Final R indices [I > 2σ(I)] | R1 = 0.0275, wR2 = 0.1036 |