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. 2016 Apr 8;72(Pt 5):639–642. doi: 10.1107/S2056989016005259

Table 2. Experimental details.

Crystal data
Chemical formula C12H10N2·C8H7NO4
M r 363.36
Crystal system, space group Monoclinic, P21/n
Temperature (K) 90
a, b, c (Å) 10.1614 (10), 12.0782 (12), 14.0537 (14)
β (°) 95.027 (2)
V3) 1718.2 (3)
Z 4
Radiation type Mo Kα
μ (mm−1) 0.10
Crystal size (mm) 0.22 × 0.2 × 0.18
 
Data collection
Diffractometer Bruker SMART APEXII CCD
Absorption correction Multi-scan (SADABS; Bruker, 2014)
T min, T max 0.683, 0.747
No. of measured, independent and observed [I > 2σ(I)] reflections 24372, 6546, 4519
R int 0.033
(sin θ/λ)max−1) 0.771
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.047, 0.143, 1.02
No. of reflections 6546
No. of parameters 378
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 0.40, −0.24

Computer programs: APEX2 and SAINT (Bruker, 2014), SHELXT (Sheldrick, 2015), SHELXL2014 (Sheldrick, 2015b) and OLEX2 (Dolomanov et al., 2009).