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. 2021 Sep 7;77(Pt 10):994–998. doi: 10.1107/S2056989021009154

Table 4. Experimental details.

Crystal data
Chemical formula C17H14Cl2N4
M r 345.22
Crystal system, space group Monoclinic, P21/n
Temperature (K) 100
a, b, c (Å) 12.396 (3), 6.5280 (7), 20.758 (3)
β (°) 104.39 (2)
V3) 1627.1 (5)
Z 4
Radiation type Synchrotron, λ = 0.79475 Å
μ (mm−1) 0.54
Crystal size (mm) 0.10 × 0.08 × 0.05
 
Data collection
Diffractometer Rayonix SX165 CCD
Absorption correction Multi-scan (SCALA; Evans, 2006)
Tmin, Tmax 0.939, 0.966
No. of measured, independent and observed [I > 2σ(I)] reflections 21540, 3712, 2913
R int 0.066
(sin θ/λ)max−1) 0.648
 
Refinement
R[F2 > 2σ(F 2)], wR(F 2), S 0.040, 0.110, 1.06
No. of reflections 3712
No. of parameters 211
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.34, −0.36

Computer programs: Marccd(Doyle, 2011), iMosflm (Battye et al., 2011), SHELXT (Sheldrick, 2015a ), SHELXL (Sheldrick, 2015b ), ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2020).