| Crystal data |
| Chemical formula |
[Fe(C9H9N)3(C29H20O)] |
[Fe(C11H7N)3(C29H20O)]2·C3H6O |
|
M
r
|
833.81 |
1857.73 |
| Crystal system, space group |
Orthorhombic, P
c
a21
|
Monoclinic, P21
|
| Temperature (K) |
100 |
100 |
|
a, b, c (Å) |
16.7473 (3), 12.1998 (2), 20.9668 (4) |
15.2471 (1), 19.8604 (1), 15.5785 (1) |
| α, β, γ (°) |
90, 90, 90 |
90, 99.378 (1), 90 |
|
V (Å3) |
4283.81 (13) |
4654.33 (5) |
|
Z
|
4 |
2 |
| Radiation type |
Cu Kα |
Cu Kα |
| μ (mm−1) |
3.16 |
2.98 |
| Crystal size (mm) |
0.14 × 0.03 × 0.02 |
0.18 × 0.07 × 0.05 |
| |
| Data collection |
| Diffractometer |
XtaLAB Synergy, Dualflex, Pilatus 300K |
XtaLAB Synergy, Dualflex, Pilatus 300K |
| Absorption correction |
Gaussian (CrysAlis PRO; Rigaku OD, 2021 ▸) |
Gaussian (CrysAlis PRO; Rigaku OD, 2021 ▸) |
|
T
min, T
max
|
0.697, 1.000 |
0.779, 1.000 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
33622, 7440, 6449 |
89473, 18788, 17761 |
|
R
int
|
0.081 |
0.050 |
| (sin θ/λ)max (Å−1) |
0.639 |
0.636 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.042, 0.109, 1.05 |
0.036, 0.100, 1.07 |
| No. of reflections |
7440 |
18788 |
| No. of parameters |
556 |
1390 |
| No. of restraints |
1 |
1606 |
| H-atom treatment |
H-atom parameters constrained |
H-atom parameters constrained |
| Δρmax, Δρmin (e Å−3) |
0.36, −0.40 |
0.28, −0.37 |
| Absolute structure |
Flack x determined using 1989 quotients [(I
+)-(I
−)]/[(I
+)+(I
−)] (Parsons et al., 2013 ▸) |
Classical Flack (1983 ▸) method preferred over Parsons because s.u. lower |
| Absolute structure parameter |
−0.008 (4) |
−0.004 (2) |
