Table 2. Experimental details.
Crystal data | |
Chemical formula | [Fe(C44H24Cl4N4)(C5H9N)2] |
M r | 972.58 |
Crystal system, space group | Monoclinic, P21/n |
Temperature (K) | 115 |
a, b, c (Å) | 10.9679 (5), 16.9240 (7), 13.3536 (5) |
β (°) | 114.015 (1) |
V (Å3) | 2264.15 (16) |
Z | 2 |
Radiation type | Mo Kα |
μ (mm−1) | 0.62 |
Crystal size (mm) | 0.28 × 0.21 × 0.18 |
Data collection | |
Diffractometer | Nonius Kappa APEXII |
Absorption correction | Numerical (SADABS; Krause et al., 2015 ▸) |
T min, T max | 0.903, 0.982 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 44887, 5201, 4077 |
R int | 0.052 |
(sin θ/λ)max (Å−1) | 0.650 |
Refinement | |
R[F 2 > 2σ(F 2)], wR(F 2), S | 0.033, 0.083, 1.05 |
No. of reflections | 5201 |
No. of parameters | 295 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 0.43, −0.35 |