| Crystal data |
| Chemical formula |
[Fe(C28H22O4)(CO)3]BF4·0.5CH2Cl2
|
|
M
r
|
638.57 |
| Crystal system, space group |
Triclinic, P
|
| Temperature (K) |
100 |
|
a, b, c (Å) |
9.9343 (2), 10.9767 (3), 26.4168 (6) |
| α, β, γ (°) |
86.993 (2), 82.468 (2), 77.300 (2) |
|
V (Å3) |
2785.09 (12) |
|
Z
|
4 |
| Radiation type |
Mo Kα |
| μ (mm−1) |
0.76 |
| Crystal size (mm) |
0.3 × 0.14 × 0.08 |
| |
| Data collection |
| Diffractometer |
Rigaku Oxford Diffraction XtaLAB Mini II |
| Absorption correction |
Analytical (CrysAlis PRO; Rigaku OD, 2023 ▸) |
|
Tmin, Tmax
|
0.841, 0.969 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
59046, 9882, 7785 |
|
R
int
|
0.054 |
| (sin θ/λ)max (Å−1) |
0.597 |
| |
| Refinement |
|
R[F2 > 2σ(F2)], wR(F2), S
|
0.041, 0.103, 1.03 |
| No. of reflections |
9882 |
| No. of parameters |
730 |
| No. of restraints |
9 |
| H-atom treatment |
H-atom parameters constrained |
| Δρmax, Δρmin (e Å−3) |
0.54, −0.43 |
