Table 1.
X-ray Crystallographic Data for [RuII-H0](PF6)2 and [RuIV-H2](PF6)2.
| [RuII-H0](PF6)2.3C3H6O | [RuIV-H2](PF6)2.0.5C3H6O | |
|---|---|---|
| Empirical formula | C47H86F24N12OP4Ru2 | C31H56F12N6O3P2RU |
| Formula weight | 1617.30 | 951.83 |
| Temperature | 100(2) K | 100(2) K |
| Wavelength | 0.71073 Å | 0.71073 Å |
| Crystal system | Monoclinic | Monoclinic |
| Space group | C 2/c | P21/n |
| A | 33.9091(5) Å | 11.5969(3) Å |
| B | 9.7830(2) Å | 14.7299(4) Å |
| C | 20.4460(3) Å | 25.6697(7) Å |
| β | 105.048(1)° | 91.733(2)° |
| Volume | 6550.02(19) Å3 | 4382.9(2) Å3 |
| Z | 4 | 4 |
| d calcd | 1.640 Mg/m3 | 1.442 Mg/m3 |
| μ | 0.673 mm−1 | 0.519 mm−1 |
| F(000) | 3296 | 1960 |
| Crystal size | 0.30 x 0.15 x 0.10 mm3 | 0.16 x 0.13 x 0.10 mm3 |
| Θ range | 2.06 to 26.37° | 1.91 to 28.32° |
| Index ranges | −42 ≤ h ≤ 42 | −15 ≤ h ≤ 15 |
| −12 ≤ k ≤ 12 | −19 ≤ k ≤ 19 | |
| −25 ≤ I ≤ 25 | −34 ≤ I ≤34 | |
| Reflns collected | 57226 | 145961 |
| Indt reflections | 6600 [R(int) = 0.0256] | 10792 [R(int) = 0.0645] |
| Completeness to theta = 25.00° | 98.4 % | 99.3 % |
| Max. and min. transmission | 0.9358 and 0.8236 | 0.9499 and 0.9216 |
| Refinement method | Full-matrix least-squares on F2 | Full-matrix least-squares on F2 |
| Data/restraints/parameters | 6600 / 0 / 471 | 10792 / 0 / 510 |
| Goodness-of-fit on F2 | 1.171 | 1.124 |
| Final R indices [I>2sigma(I)] | R1 = 0.0595, wR2 = 0.1118 | R1 = 0.0663, WR2 = 0.1492 |
| R indices (all data) | R1 = 0.0654, wR2 = 0.1162 | R1 = 0.0899, WR2 = 0.1640 |
| Largest diff. peak and hole | 0.967 and −1.497 e.Å−3 | 1.313 and −0.952 e.Å−3 |