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. 2020 Sep 4;76(Pt 10):1582–1586. doi: 10.1107/S2056989020011901

Table 2. Experimental details.

Crystal data
Chemical formula [Fe(C13H11N4)2]
M r 502.36
Crystal system, space group Triclinic, P Inline graphic
Temperature (K) 90
a, b, c (Å) 5.7905 (3), 9.7461 (5), 10.1720 (4)
α, β, γ (°) 82.064 (3), 84.754 (4), 77.739 (4)
V3) 554.44 (5)
Z 1
Radiation type Mo Kα
μ (mm−1) 0.71
Crystal size (mm) 0.12 × 0.09 × 0.08
 
Data collection
Diffractometer Bruker Kappa APEXII DUO CCD
Absorption correction Multi-scan (SADABS; Krause et al., 2015)
T min, T max 0.857, 0.945
No. of measured, independent and observed [I > 2σ(I)] reflections 7058, 4199, 3569
R int 0.020
(sin θ/λ)max−1) 0.769
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.041, 0.099, 1.06
No. of reflections 4199
No. of parameters 160
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.98, −0.29

Computer programs: APEX3 and SAINT (Bruker, 2016), SHELXS97 (Sheldrick, 2008), SHELXL2014/7 (Sheldrick, 2015), Mercury (Macrae et al., 2020) and publCIF (Westrip, 2010).