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. 2021 May 14;77(Pt 6):629–633. doi: 10.1107/S2056989021004989

Table 3. Experimental details.

Crystal data
Chemical formula (C12H15N2)2[ZnCl4]
M r 581.69
Crystal system, space group Monoclinic, P21/n
Temperature (K) 100
a, b, c (Å) 9.2910 (13), 15.682 (2), 17.275 (2)
β (°) 95.642 (2)
V3) 2504.7 (6)
Z 4
Radiation type Mo Kα
μ (mm−1) 1.43
Crystal size (mm) 0.30 × 0.25 × 0.23
 
Data collection
Diffractometer Bruker D8 gonimeter with APEX CCD detector
Absorption correction Multi-scan (SADABS; Bruker, 2008)
T min, T max 0.634, 0.751
No. of measured, independent and observed [I > 2σ(I)] reflections 170944, 31478, 21664
R int 0.071
(sin θ/λ)max−1) 1.150
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.047, 0.124, 1.04
No. of reflections 31478
No. of parameters 306
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 1.29, −0.54

Computer programs: APEX2 (Bruker, 2008), and SAINT (Bruker, 2008), SHELXS97 (Sheldrick, 2008), SHELXL2018/3 (Sheldrick, 2015), PLATON (Spek, 2020), publCIF (Westrip, 2010).