Table 1.
Crystal data and structure refinement for HTSC3, HTSC4, and [Pd(TSC1)2].
| Compound | HTSC3 | HTSC4 | [Pd(TSC1)2] |
|---|---|---|---|
| Empirical formula | C14H13N3OS | C18H15N3S | C20H24N6S2Pd |
| Formula weight | 271.33 | 305.39 | 518.97 |
| Temperature (K) | 213 | 213 | 213 |
| Crystal system | Triclinic | Orthorhombic | Monoclinic |
| Space group | P-1 | P212121 | C2/c |
| a (Å) | 6.3202(7) | 5.3471(3) | 23.456(2) |
| b (Å) | 10.357(1) | 15.7563(9) | 7.7080(4) |
| c (Å) | 11.506(1) | 16.456(2) | 12.3813(10) |
| α (°) | 65.95(1) | 90 | 90 |
| β (°) | 80.14(1) | 90 | 97.96(1) |
| γ (°) | 85.32(1) | 90 | 90 |
| Volume (Å3) | 677.56(13) | 1554.91(18) | 2216.9(3) |
| Z | 2 | 4 | 4 |
| Density (g/cm3) | 1.33 | 1.305 | 1.555 |
| Absorption coeff. (mm−1) | 0.234 | 0.208 | 1.044 |
| Crystal size (mm) | 0.7 × 0.3 × 0.2 | 0.7 × 0.05 × 0.05 | 0.4 × 0.4 × 0.4 |
| θ range for data collect. (°) | 3–28 | 2–26 | 3–28 |
| Index ranges | −7 ≤ h ≤ 8 | − 6 ≤ h ≤ 6 | − 30 ≤ h ≤ 30 |
| −13 ≤ k ≤ 13 | − 18 ≤ k ≤ 19 | −9 ≤ k ≤ 10 | |
| −15 ≤ l ≤ 15 | − 22 ≤ l ≤ 22 | −16 ≤ l ≤ 16 | |
| Reflections collected | 7186 | 10232 | 10366 |
| Independent reflections | 2997 (R int = 0.024) |
3005 (R int = 0.050) |
2662 (R int = 0.042) |
| Max./min. transmission | 0.8534/0.9547 | 0.8683/0.9897 | 0.7171/0.9674 |
| Data/parameters | 2997/224 | 3005/259 | 2662/180 |
| Goodness-of-fit on F 2 | 0.803 | 0.804 | 0.841 |
| Final R indices [I > 2σ(I)] | R 1 = 0.0289 | R 1 = 0.0322 | R 1 = 0.0235 |
| ωR 2 = 0.0685 | ωR 2 = 0.0624 | ωR 2 = 0.0442 | |
| R indices (all data) | R 1 = 0.0478 | R 1 = 0.0486 | R 1 = 0.0317 |
| ωR 2 = 0.0717 | ωR 2 = 0.0653 | ωR 2 = 0.0454 | |
| Lgst diff. peak/hole (eÅ−3) | 0.19/−0.16 | −0.1/0.03 | −0.31/0.07 |