Skip to main content
. 2020 Nov 17;76(Pt 12):1837–1840. doi: 10.1107/S2056989020015066

Table 2. Experimental details.

  (II) (III)
Crystal data
Chemical formula K+·C12H8BF2O 2C24H20P+·2C12H8BF2O·3C2H3N
M r 256.09 1235.89
Crystal system, space group Monoclinic, P21/c Triclinic, P Inline graphic
Temperature (K) 173 173
a, b, c (Å) 13.2962 (10), 6.2300 (4), 12.9294 (11) 10.3527 (4), 13.5958 (5), 23.4352 (9)
α, β, γ (°) 90, 97.226 (6), 90 86.218 (3), 78.916 (3), 87.104 (3)
V3) 1062.50 (14) 3227.6 (2)
Z 4 2
Radiation type Mo Kα Mo Kα
μ (mm−1) 0.50 0.13
Crystal size (mm) 0.48 × 0.46 × 0.23 0.42 × 0.38 × 0.29
 
Data collection
Diffractometer Stoe IPDS II two-circle Stoe IPDS II two-circle
Absorption correction Multi-scan (X-AREA; Stoe & Cie, 2001) Multi-scan (X-AREA; Stoe & Cie, 2001)
T min, T max 0.794, 0.893 0.947, 0.963
No. of measured, independent and observed [I > 2σ(I)] reflections 6459, 1980, 1796 47827, 11854, 10863
R int 0.050 0.040
(sin θ/λ)max−1) 0.607 0.604
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.030, 0.083, 1.06 0.041, 0.109, 1.05
No. of reflections 1980 11854
No. of parameters 154 842
H-atom treatment H-atom parameters constrained H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 0.26, −0.43 0.48, −0.44

Computer programs: X-AREA (Stoe & Cie, 2001), SHELXT (Sheldrick, 2015a ), SHELXL (Sheldrick, 2015b ), XP (Sheldrick, 2015b ), Mercury (Macrae et al., 2020) and publCIF (Westrip, 2010).