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. 2022 Nov 9;78(Pt 12):702–715. doi: 10.1107/S2053229622009548
  3(MBZTH)·4(1,2-F4DIB) (MBZTH)·(1,3-F4DIB) (MBZTH)·2(1,3-F4DIB) 2(MBZTH)·(1,4-F4DIB)
Crystal data
Chemical formula 4C6F4I2·3C7H5NS2 C6F4I2·C7H5NS2 4C6F4I2·2C7H5NS2 C6F4I2·2C7H5NS2
M r 2109.16 569.10 1941.92 736.34
Crystal system, space group Triclinic, P Inline graphic Triclinic, P Inline graphic Monoclinic, P21 Monoclinic, P21/n
a, b, c (Å) 7.9410 (8), 14.8483 (15), 24.641 (3) 7.2175 (4), 8.2675 (5), 14.4498 (9) 4.5581 (3), 34.358 (2), 15.6075 (10) 5.5057 (2), 15.6087 (7), 13.5194 (6)
α, β, γ (°) 79.264 (4), 87.104 (4), 82.784 (4) 97.936 (2), 91.297 (2), 109.178 (2) 90, 94.707 (2), 90 90, 94.259 (2), 90
V3) 2830.9 (5) 804.44 (8) 2436.0 (3) 1158.61 (8)
Z 2 2 2 2
μ (mm−1) 4.69 4.20 5.36 3.12
Crystal size (mm) 0.30 × 0.13 × 0.04 0.33 × 0.27 × 0.06 0.18 × 0.12 × 0.04 0.17 × 0.09 × 0.04
 
Data collection
T min, T max 0.570, 0.746 0.496, 0.746 0.568, 0.746 0.559, 0.746
No. of measured, independent and observed [I > 2σ(I)] reflections 78566, 12466, 11325 27899, 4701, 4391 56285, 12660, 11766 22270, 3402, 2811
R int 0.067 0.036 0.050 0.049
(sin θ/λ)max−1) 0.642 0.706 0.678 0.706
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.067, 0.220, 1.06 0.018, 0.044, 1.09 0.026, 0.046, 1.09 0.027, 0.057, 1.15
No. of reflections 12466 4701 12660 3402
No. of parameters 704 203 622 149
No. of restraints 66 0 2 0
Δρmax, Δρmin (e Å−3) 2.61, −1.48 1.08, −1.11 1.01, −0.71 0.90, −0.79
Absolute structure Refined as an inversion twin
Absolute structure parameter 0.454 (15)