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. 2021 Apr 9;77(Pt 5):491–494. doi: 10.1107/S2056989021003649

Table 2. Experimental details.

Crystal data
Chemical formula [ZnCl2(C13H11N3)]·C3H7NO
M r 418.61
Crystal system, space group Monoclinic, P21/n
Temperature (K) 296
a, b, c (Å) 10.9394 (9), 13.3041 (7), 13.1665 (11)
β (°) 106.140 (7)
V3) 1840.7 (2)
Z 4
Radiation type Mo Kα
μ (mm−1) 1.64
Crystal size (mm) 0.60 × 0.50 × 0.39
 
Data collection
Diffractometer Stoe IPDS 2
Absorption correction Integration (X-RED32; Stoe & Cie, 2002)
T min, T max 0.460, 0.567
No. of measured, independent and observed [I > 2σ(I)] reflections 19616, 5643, 3891
R int 0.036
(sin θ/λ)max−1) 0.717
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.037, 0.097, 1.04
No. of reflections 5643
No. of parameters 219
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.34, −0.62

Computer programs: X-AREA (Stoe & Cie, 2002), SHELXT (Sheldrick, 2015a ), SHELXL2018/3 (Sheldrick, 2015b ), ORTEP-3 for Windows (Farrugia, 2012), and XP in SHELXTL (Sheldrick, 2008).