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. 2025 Jan 1;81(Pt 1):31–37. doi: 10.1107/S2053229624011653

Experiments were carried out with Mo Kα radiation using a Rigaku Xcalibur Sapphire3 diffractometer. Absorption was corrected for by multi-scan methods (CrysAlis PRO; Rigaku OD, 2020).

  I III IV
Crystal data
Chemical formula C4H4O2 C4H5O2+·AsF6 C6H8O4
M r 84.07 274.00 144.12
Crystal system, space group Monoclinic, P21/n Monoclinic, P21/n Triclinic, PInline graphic
tem­per­a­ture (K) 111 111 112
a, b, c (Å) 3.8409 (5), 15.593 (2), 7.6149 (10) 6.9609 (5), 8.9319 (7), 13.7189 (9) 3.8726 (11), 5.6546 (10), 8.3778 (18)
α, β, γ (°) 90, 99.910 (12), 90 90, 91.664 (7), 90 100.642 (16), 100.42 (2), 105.73 (2)
V3) 449.27 (10) 852.60 (11) 168.30 (7)
Z 4 4 1
μ (mm−1) 0.10 4.06 0.12
Crystal size (mm) 1.00 × 0.56 × 0.31 0.90 × 0.21 × 0.15 0.52 × 0.46 × 0.35
 
Data collection
Tmin, Tmax 0.457, 1.000 0.582, 1.000 0.579, 1.000
No. of measured, independent and observed [I > 2σ(I)] reflections 3885, 1060, 891 4205, 2303, 1900 1403, 825, 703
R int 0.023 0.029 0.015
θmax (°) 27.9 29.1 28.3
(sin θ/λ)max−1) 0.658 0.685 0.667
 
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.036, 0.099, 1.05 0.039, 0.099, 1.05 0.048, 0.144, 1.04
No. of reflections 1060 2303 825
No. of parameters 71 123 51
No. of restraints 0 0 0
H-atom treatment All H-atom parameters refined H atoms treated by a mixture of independent and constrained refinement H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 0.18, −0.15 0.87, −0.92 0.52, −0.24