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. 2021 Jun 25;77(Pt 7):726–729. doi: 10.1107/S2056989021006277

Table 2. Experimental details.

Crystal data
Chemical formula (C6H8N)2[CuCl4]
M r 393.62
Crystal system, space group Monoclinic, I2/c
Temperature (K) 120
a, b, c (Å) 15.2354 (8), 8.3683 (3), 12.8372 (6)
β (°) 99.205 (5)
V3) 1615.60 (13)
Z 4
Radiation type Mo Kα
μ (mm−1) 2.00
Crystal size (mm) 0.32 × 0.27 × 0.25
 
Data collection
Diffractometer Agilent Xcalibur, Sapphire3
Absorption correction Analytical (CrysAlis PRO; Agilent, 2014)
Tmin, Tmax 0.848, 0.965
No. of measured, independent and observed [I > 2σ(I)] reflections 24556, 2821, 2324
R int 0.071
(sin θ/λ)max−1) 0.758
 
Refinement
R[F2 > 2σ(F 2)], wR(F 2), S 0.036, 0.081, 1.08
No. of reflections 2821
No. of parameters 88
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.58, −0.58

Computer programs: CrysAlis PRO (Agilent, 2014), SUPERFLIP (Palatinus & Chapuis, 2007; Palatinus & van der Lee, 2008; Palatinus et al., 2012), SHELXL (Sheldrick, 2015) and OLEX2 (Dolomanov et al., 2009).