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. Author manuscript; available in PMC: 2006 Aug 2.
Published in final edited form as: Acta Crystallogr Sect E Struct Rep Online. 2005 May;61(5):m830–m831. doi: 10.1107/S1600536805009633
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