| Crystal data |
| Chemical formula |
[IrH(C30H28O2P2)(C25H22P2)](CF3O3S)2
|
[IrH(C30H28O2P2)(C25H22P2)(CO)](CF3O3S)2·0.33CH2Cl2·0.5C4H8O2
|
|
M
r
|
1358.17 |
1458.54 |
| Crystal system, space group |
Orthorhombic, P212121
|
Monoclinic, P21/c
|
| Temperature (K) |
233 |
233 |
|
a, b, c (Å) |
11.3249 (1), 21.3629 (3), 23.4125 (3) |
14.4712 (3), 20.9611 (5), 41.3651 (9) |
| α, β, γ (°) |
90, 90, 90 |
90, 100.108 (1), 90 |
|
V (Å3) |
5664.25 (12) |
12352.6 (5) |
|
Z
|
4 |
8 |
| Radiation type |
Mo Kα |
Mo Kα |
| μ (mm−1) |
2.62 |
2.44 |
| Crystal size (mm) |
0.41 × 0.05 × 0.04 |
0.15 × 0.09 × 0.04 |
| |
| Data collection |
| Diffractometer |
Nonius KappaCCD |
Nonius KapppCCD |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
36212, 9983, 9331 |
45373, 18805, 14603 |
|
R
int
|
0.046 |
0.068 |
| θmax (°) |
25.0 |
24.0 |
| (sin θ/λ)max (Å−1) |
0.595 |
0.572 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.029, 0.062, 1.03 |
0.054, 0.108, 1.04 |
| No. of reflections |
9983 |
18805 |
| No. of parameters |
701 |
1530 |
| No. of restraints |
0 |
5 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
0.62, −0.62 |
1.90, −0.93 |
| Absolute structure |
Flack x determined using 3851 quotients [(I
+)−(I
−)]/[(I
+)+(I
−)] (Parsons et al., 2013 ▸) |
– |
| Absolute structure parameter |
−0.006 (2) |
– |
