Table 2.
Crystal data and details of crystal structure refinement for 2a–c.
| Compound | 2a | 2b | 2c |
|---|---|---|---|
| Empirical formula | C8H12Cl2N4Zn | C8H12Br2N4Zn | C8H12I2N4Zn |
| Mr | 300.50 | 389.41 | 483.39 |
| Crystal size/mm | 0.10 × 0.05 × 0.04 | 0.03 × 0.02 × 0.02 | 0.05 × 0.03 × 0.02 |
| T/K | 100(1) | 100(1) | 100(1) |
| Crystal system | monoclinic | monoclinic | monoclinic |
| Space group | P21/n | P21/c | P21/c |
| a/Å | 7.98540(10) | 22.6408(4) | 14.2210(4) |
| b/Å | 22.0564(2) | 8.14598(13) | 8.4840(2) |
| c/Å | 13.8626(2) | 22.5579(4) | 23.1938(6) |
| β/° | 101.0510(10) | 113.8298(19) | 94.674(3) |
| V/Å3 | 2396.33(5) | 3805.70(12) | 2789.05(14) |
| Z | 8 | 12 | 8 |
| Dcalc/g cm−3 | 1.666 | 2.039 | 2.302 |
| μ/mm−1 | 2.374 | 7.869 | 5.940 |
| F(0 0 0) | 1216.0 | 2256.0 | 1792.0 |
| λ/Å | 0.7000 (synchrotron) | 0.7000 (synchrotron) | 0.7000 (synchrotron) |
| Θ range/° | 3.464–52.998 | 3.576–53.998 | 3.47–55.998 |
| h, k, l range | −10:10; −28:28; −17:17 | −29:29: −10:10; −29:29 | −18:19, −11:11; −30:30 |
| Reflections collected | 32304 | 50409 | 11616 |
| Independent reflections | 5180 | 8406 | 11616 |
| Observed reflections, I ≥ 2σ(I) | 4949 | 7378 | 10113 |
| Data/restraints/parameters | 5180/84/226 | 8406/152/401 | 11616/50/272 |
| Goodness of fit on F2, S | 1.055 | 1.086 | 1.046 |
| R, wR [I ≥ 2σ(I)] | 0.0688, 0.1690 | 0.0826, 0.2090 | 0.0764, 0.2164 |
| R, wR [all data] | 0.0706, 0.1705 | 0.0910, 0.2171 | 0.0834, 0.2227 |
| Max., min. electron density/e Å−3 | 2.54/−1.80 | 3.58/−1.79 | 3.84/−2.23 |
| CCDC no. | 2163901 | 2163902 | 2163900 |