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. 2016 Jan 27;72(Pt 2):233–237. doi: 10.1107/S2056989016001080

Table 3. Experimental details.

  (I) (II)
Crystal data
Chemical formula C18H14N4O4 C20H18N4O4
M r 350.33 378.38
Crystal system, space group Monoclinic, I a Tetragonal, I41/a
Temperature (K) 293 223
a, b, c (Å) 8.4249 (12), 12.2465 (10), 16.2561 (13) 10.2295 (6), 10.2295 (6), 36.281 (3)
α, β, γ (°) 90, 103.730 (8), 90 90, 90, 90
V3) 1629.3 (3) 3796.5 (5)
Z 4 8
Radiation type Mo Kα Mo Kα
μ (mm−1) 0.10 0.10
Crystal size (mm) 0.70 × 0.50 × 0.38 0.65 × 0.50 × 0.50
 
Data collection
Diffractometer Stoe–Siemens AED2 Stoe IPDS 1
No. of measured, independent and observed [I > 2σ(I)] reflections 3035, 3028, 2737 14760, 1851, 1153
R int 0.012 0.043
(sin θ/λ)max−1) 0.606 0.616
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.050, 0.135, 1.11 0.049, 0.149, 1.01
No. of reflections 3028 1851
No. of parameters 238 129
No. of restraints 2 0
H-atom treatment H-atom parameters constrained H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.19, −0.21 0.34, −0.19

Computer programs: STADI4 (Stoe & Cie, 1997), EXPOSE, CELL and INTEGRATE in IPDS-I (Stoe & Cie, 2004), X-RED (Stoe & Cie, 1997), SHELXS97 (Sheldrick, 2008), SHELXL2014 (Sheldrick, 2015), PLATON (Spek, 2009), Mercury (Macrae et al., 2008), and publCIF (Westrip, 2010).