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. 2026 May 18;82(Pt 6):267–276. doi: 10.1107/S2053229626004882

Table 4. Experimental details.

Crystal data
Chemical formula C6H6N2O·C5H4ClNO
M r 251.67
Crystal system, space group Monoclinic, P21/n
Temperature (K) 173
a, b, c (Å) 8.0095 (3), 6.6434 (2), 20.6585 (6)
β (°) 92.563 (1)
V (Å3) 1098.15 (6)
Z 4
Radiation type Mo Kα
μ (mm−1) 0.34
Crystal size (mm) 0.20 × 0.15 × 0.09
 
Data collection
Diffractometer Bruker APEXII CCD
No. of measured, independent and observed [I > 2σ(I)] reflections 19834, 2745, 2461
R int 0.041
(sin θ/λ)max (Å−1) 0.671
 
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.032, 0.091, 1.06
No. of reflections 2745
No. of parameters 155
H-atom treatment H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.33, −0.23

Computer programs: SAINT (Bruker, 2021 ▸), APEX4 (Bruker, 2021 ▸), SHELXT2018 (Sheldrick, 2015a ▸), SHELXL2018 (Sheldrick, 2015b ▸) and OLEX2 (Dolomanov et al., 2009 ▸).