Skip to main content
. 2018 Apr 19;74(Pt 5):678–681. doi: 10.1107/S2056989018005819

Table 3. Experimental details.

Crystal data
Chemical formula C9H7Cl2N5·C2H6O
M r 302.16
Crystal system, space group Monoclinic, C2/c
Temperature (K) 100
a, b, c (Å) 21.2458 (15), 10.2320 (8), 14.8428 (11)
β (°) 118.808 (4)
V3) 2827.3 (4)
Z 8
Radiation type Mo Kα
μ (mm−1) 0.46
Crystal size (mm) 0.39 × 0.25 × 0.13
 
Data collection
Diffractometer Bruker APEXII CCD
Absorption correction Multi-scan (SADABS; Bruker, 2015)
T min, T max 0.602, 0.745
No. of measured, independent and observed [I > 2σ(I)] reflections 21376, 2925, 2634
R int 0.053
(sin θ/λ)max−1) 0.629
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.098, 0.234, 1.41
No. of reflections 2925
No. of parameters 193
No. of restraints 48
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.62, −0.87

Computer programs: APEX2 and SAINT (Bruker, 2015), SHELXT (Sheldrick, 2015a ), SHELXL (Sheldrick, 2015b ) and Olex2 (Dolomanov et al., 2009).