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. 2019 Apr 2;75(Pt 5):562–564. doi: 10.1107/S2056989019004109

Table 2. Experimental details.

Crystal data
Chemical formula C19H15Cl6NO4[+solvent]
M r 534.02
Crystal system, space group Tetragonal, I41/a
Temperature (K) 293
a, c (Å) 29.6250 (9), 10.2427 (4)
V3) 8989.4 (6)
Z 16
Radiation type Mo Kα
μ (mm−1) 0.79
Crystal size (mm) 0.26 × 0.21 × 0.15
 
Data collection
Diffractometer Bruker SMART APEXII area-detector
Absorption correction Multi-scan (SADABS; Bruker, 2008)
T min, T max 0.752, 0.863
No. of measured, independent and observed [I > 2σ(I)] reflections 10728, 5181, 3330
R int 0.021
(sin θ/λ)max−1) 0.687
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.041, 0.101, 1.04
No. of reflections 5181
No. of parameters 273
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.33, −0.21

Computer programs: APEX2 and SAINT (Bruker, 2008), SHELXS97 (Sheldrick, 2008), ORTEP-3 for Windows (Farrugia, 2012), SHELXL2018 (Sheldrick, 2015) and PLATON (Spek, 2009).