| Crystal data |
| Chemical formula |
[Fe(C27H41N10O3)](PF6)2
|
|
M
r
|
899.49 |
| Crystal system, space group |
Monoclinic, P21/c
|
| Temperature (K) |
120 |
|
a, b, c (Å) |
15.82801 (19), 14.36708 (15), 17.4210 (2) |
| β (°) |
112.0778 (13) |
|
V (Å3) |
3671.09 (8) |
|
Z
|
4 |
| Radiation type |
Cu Kα |
| μ (mm−1) |
5.10 |
| Crystal size (mm) |
0.39 × 0.04 × 0.02 |
| |
| Data collection |
| Diffractometer |
Agilent SuperNova, Dual, Cu at zero, Atlas |
| Absorption correction |
Multi-scan (CrysAlis PRO; Agilent, 2013 ▸) |
|
T
min, T
max
|
0.565, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
58436, 7717, 6787 |
|
R
int
|
0.071 |
| (sin θ/λ)max (Å−1) |
0.631 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.048, 0.126, 1.02 |
| No. of reflections |
7717 |
| No. of parameters |
499 |
| H-atom treatment |
H-atom parameters constrained |
| Δρmax, Δρmin (e Å−3) |
1.43, −0.63 |
