Table 1.
Crystallographic data of complexes [Ru(ƞ6-p-cymene)(MSal-etsc)Cl].Cl (3) and [Ru(ƞ6-p-cymene)(MSal-ptsc)Cl].Cl (4).
| CCDC No. | [Ru(ƞ6-p-cymene)(MSal-etsc)Cl].Cl (3) | [Ru(ƞ6-p-cymene)(MSal-ptsc)Cl].Cl (4) |
|---|---|---|
| 1570571 | 1570572 | |
| Empirical formula | C21H28Cl2N3O2RuS | C25H31Cl2N3O3RuS |
| Formula weight | 558.49 | 625.56 |
| Temperature | 293 K | 293 K |
| Wavelength | 0.71073 Å | 1.54184 Å |
| Crystal system | monoclinic | Monoclinic |
| Space group | P21/n | P 21/c |
| a | 9.9066(4) Å | 13.39352(8) Å |
| b | 14.3359(4) Å | 11.20615(8) Å |
| c | 17.9298(6) Å | 18.31082(11) Å |
| α | 90° | 90° |
| β | 92.228(4)° | 97.7958(6)° |
| γ | 90° | 90° |
| Volume | 2544.46(16) | 2722.87(3) |
| Z | 4 | 4 |
| Calculated density | 1.458 Mg/m3 | 1.526 Mg/m3 |
| Absorption coefficient | 0.929 mm−1 | 7.441 mm−1 |
| F(000) | 1140.0 | 1280.0 |
| Crystal size | 0.22 × 0.16 × 0.1 mm3 | 0.15 × 0.12 × 0.06 mm3 |
| Theta range for data collection | 3.326 to 28.548° | 4.638 to 70.943° |
| Limiting indices | −13 ≤ h ≤ 12, −19 ≤ k ≤ 17, −23 ≤ l ≤ 23 | −16 ≤ h ≤ 16, −13 ≤ k ≤ 12, −22 ≤ l ≤ 22 |
| Reflections collected/unique | 56198/5893 [Rint = 0.0662] | 30138/5223 [Rint = 0.0214] |
| Completeness to theta | 24.66 99.67% | 64.99 99.96% |
| Absorption correction | Semi-empirical from equivalents | Semi-empirical from equivalents |
| Max. and min. transmission | 1.00000 and 0.69503 | 1.00000 and 0.67976 |
| Refinement method | Full-matrix least-squares on F2 | Full-matrix least-squares on F2 |
| Data/restraints/parameters | 5893/4/282 | 5223/0/321 |
| Goodness-of-fit on F2 | 1.058 | 1.042 |
| Final R indices [I > 2sigma(I)] | R1 = 0.0615, wR2 = 0.1032 | R1 = 0.0203, wR2 = 0.0524 |
| R indices (all data) | R1 = 0.1058, wR2 = 0.1162 | R1 = 0.0214, wR2 = 0.0531 |
| Largest diff. peak and hole | 0.69 and −0.77 | 0.67 and −0.45 |