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. 2024 Jun 16;9(Pt 7):x240555. doi: 10.1107/S2414314624005558

Table 2. Experimental details.

Crystal data
Chemical formula [PdCl2(C22H21NO)2]
M r 808.09
Crystal system, space group Monoclinic, P21
Temperature (K) 293
a, b, c (Å) 10.2505 (4), 18.6165 (9), 10.6345 (5)
β (°) 96.388 (4)
V3) 2016.77 (16)
Z 2
Radiation type Mo Kα
μ (mm−1) 0.63
Crystal size (mm) 0.27 × 0.15 × 0.09
 
Data collection
Diffractometer Xcalibur, Atlas, Gemini
Absorption correction Analytical CrysAlis PRO (Agilent, 2013)
Tmin, Tmax 0.938, 0.976
No. of measured, independent and observed [I > 2σ(I)] reflections 25419, 10009, 6673
R int 0.040
(sin θ/λ)max−1) 0.706
 
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.041, 0.077, 1.02
No. of reflections 10009
No. of parameters 464
No. of restraints 108
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.53, −0.30
Absolute structure Flack x determined using 2435 quotients [(I+)−(I)]/[(I+)+(I)] (Parsons et al., 2013)
Absolute structure parameter 0.00 (3)

Computer programs: CrysAlis PRO (Agilent, 2013), olex2.solve (Bourhis et al 2015), SHELXL2019/2 (Sheldrick, 2015) and OLEX2 (Dolomanov et al., 2009).