| Crystal data |
| Chemical formula |
[Fe(C44H28N4)(C5H8N2)2]·C4H8O |
|
M
r
|
932.92 |
| Crystal system, space group |
Triclinic, P
|
| Temperature (K) |
100 |
|
a, b, c (Å) |
9.2962 (3), 10.7051 (4), 13.4920 (5) |
| α, β, γ (°) |
79.809 (1), 76.034 (1), 75.933 (1) |
|
V (Å3) |
1253.90 (8) |
|
Z
|
1 |
| Radiation type |
Mo Kα |
| μ (mm−1) |
0.35 |
| Crystal size (mm) |
0.26 × 0.17 × 0.08 |
| |
| Data collection |
| Diffractometer |
Bruker D8 QUEST System |
| Absorption correction |
Multi-scan (SADABS; Bruker, 2014 ▸) |
|
T
min, T
max
|
0.931, 0.972 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
19292, 5147, 4542 |
|
R
int
|
0.044 |
| (sin θ/λ)max (Å−1) |
0.626 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.058, 0.167, 1.11 |
| No. of reflections |
5147 |
| No. of parameters |
386 |
| No. of restraints |
113 |
| H-atom treatment |
H atoms treated by a mixture of independent and constrained refinement |
| Δρmax, Δρmin (e Å−3) |
1.53, −0.47 |
