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. 2024 Jul 5;80(Pt 8):343–348. doi: 10.1107/S2053229624005187

Table 1. Experimental details.

Crystal data
Chemical formula C12H8F2N2·C2H4O2
M r 278.26
Crystal system, space group Triclinic, PInline graphic
Temperature (K) 100
a, b, c (Å) 3.8047 (1), 11.0101 (4), 15.4968 (6)
α, β, γ (°) 79.535 (1), 89.223 (1), 82.880 (1)
V3) 633.42 (4)
Z 2
Radiation type Mo Kα
μ (mm−1) 0.12
Crystal size (mm) 0.35 × 0.28 × 0.21
 
Data collection
Diffractometer Bruker APEXII CCD
No. of measured, independent and observed [I > 2σ(I)] reflections 11642, 2896, 2531
R int 0.083
(sin θ/λ)max−1) 0.650
 
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.038, 0.110, 1.06
No. of reflections 2896
No. of parameters 185
No. of restraints 1
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 0.39, −0.28

Computer programs: APEX2 (Bruker, 2005), SAINT (Bruker, 1998), SHELXT (Sheldrick, 2015a), SHELXL (Sheldrick, 2015b), X-SEED 4 (Barbour, 2020), CIFTAB (Sheldrick, 2008) and PLATON (Spek, 2020).