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. 2023 Oct 5;79(Pt 11):993–998. doi: 10.1107/S2056989023008654

Table 3. Experimental details.

Crystal data
Chemical formula [Pd(C16H14N3S)2]
M r 667.12
Crystal system, space group Monoclinic, P21/c
Temperature (K) 299
a, b, c (Å) 15.084 (5), 11.418 (4), 17.097 (6)
β (°) 91.097 (9)
V3) 2944.0 (16)
Z 4
Radiation type Mo Kα
μ (mm−1) 0.81
Crystal size (mm) 0.25 × 0.18 × 0.11
 
Data collection
Diffractometer Bruker D8 Venture Photon 100 area detector diffractometer
Absorption correction Multi-scan (SADABS; Krause et al., 2015)
T min, T max 0.699, 0.746
No. of measured, independent and observed [I > 2σ(I)] reflections 87933, 7344, 6204
R int 0.042
(sin θ/λ)max−1) 0.668
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.026, 0.063, 1.05
No. of reflections 7344
No. of parameters 370
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.34, −0.50

Computer programs: APEX3 and SAINT (Bruker, 2015), SHELXT2014/5 (Sheldrick, 2015a ), SHELXL2018/3 (Sheldrick, 2015b ), DIAMOND (Brandenburg, 2006), CrystalExplorer (Wolff et al., 2012), WinGX (Farrugia, 2012), publCIF (Westrip, 2010) and enCIFer (Allen et al., 2004).