Crystal data | |
[Fe(C48H36N4)(C4H8O)2] | Dx = 1.312 Mg m−3 |
Mr = 868.87 | Mo Kα radiation |
Monoclinic, P21/n | Cell parameters from 7064 reflections |
a = 13.6820 (2) Å | |
b = 9.7320 (1) Å | θ = 2.5–31.5° |
c = 17.1014 (2) Å | μ = 0.39 mm−1 |
β = 104.964 (1)° | T = 100 (2) K |
V = 2199.89 (5) Å3 | Needle, red |
Z = 2 | 0.49 × 0.15 × 0.09 mm |
Data collection | |
Bruker SMARTAPEX2 CCD area-detector diffractometer | 7311 independent reflections 6283 reflections with I > 2σ(I) |
ϕ and ω scans | Rint = 0.028 |
Absorption correction: multi-scan | θmax = 31.5° |
(SADABS; Sheldrick, 2004) | h = −20 → 17 |
Tmin = 0.83, Tmax = 0.97 | k = −11 → 14 |
31 446 measured reflections | l = −22 → 25 |
Refinement | |
Refinement on F2 | w = 1/[σ2(Fo2) + (0.0487P)2 + 1.0408P] |
R[F2 > 2σ(F2)] = 0.038 | |
wR(F2) = 0.102 | where P = (Fo2 + 2Fc2)/3 |
S = 1.04 | (Δ/σ)max = 0.001 |
7311 reflections | Δρ max = 0.53 e Å−3 |
288 parameters | Δρ min = −0.31 e Å−3 |
H-atom parameters constrained |