| Crystal data |
| Chemical formula |
[IrClH(CO)(C51H44P4)]Cl·3CH2Cl2
|
[IrClH(C51H44P4)(CO)]Cl2·2HCl·5.5H2O |
|
M
r
|
1327.64 |
1281.32 |
| Crystal system, space group |
Monoclinic, P21/n
|
Monoclinic, P21/n
|
| Temperature (K) |
233 |
233 |
|
a, b, c (Å) |
12.3477 (2), 24.7472 (5), 19.0123 (3) |
19.7138 (2), 22.7327 (2), 25.3120 (3) |
| β (°) |
91.700 (1) |
98.781 (1) |
|
V (Å3) |
5807.05 (18) |
11210.6 (2) |
|
Z
|
4 |
8 |
| Radiation type |
Mo Kα |
Mo Kα |
| μ (mm−1) |
2.82 |
2.78 |
| Crystal size (mm) |
0.3 × 0.15 × 0.05 |
0.3 × 0.2 × 0.06 |
| |
| Data collection |
| Diffractometer |
Nonius KappaCCD |
Nonius KappaCCD |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
33007, 10203, 8088 |
68943, 22078, 17290 |
|
R
int
|
0.061 |
0.037 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.043, 0.098, 1.06 |
0.033, 0.088, 1.04 |
| No. of reflections |
10203 |
22078 |
| No. of parameters |
625 |
1268 |
| No. of restraints |
1 |
2 |
| H-atom treatment |
H-atom parameters constrained |
H-atom parameters constrained |
| |
|
|
| Δρmax, Δρmin (e Å−3) |
1.68, −0.91 |
2.03, −0.99 |
