Skip to main content
. 2021 Aug 17;77(Pt 9):880–886. doi: 10.1107/S2056989021008264

Table 8. Experimental details.

  (1) (2) (3) (4) (5)
Crystal data
Chemical formula [ZnCl2(C7H7NO)2] [ZnCl2(C8H9NO)2] [ZnCl2(C8H9NO)2] [ZnCl2(C8H9NO)2] [ZnCl2(C7H7NO2)2]
M r 378.54 406.59 406.59 406.59 410.54
Crystal system, space group Monoclinic, P21/n Monoclinic, P21 Monoclinic, C2/c Monoclinic, P21/c Monoclinic, C c
Temperature (K) 100 100 100 100 100
a, b, c (Å) 20.6241 (11), 7.3309 (4), 20.6485 (11) 7.3802 (3), 8.2491 (3), 14.5953 (5) 13.9452 (11), 18.9742 (16), 7.0651 (6) 6.8376 (4), 17.2694 (9), 14.9856 (7) 7.0532 (6), 21.3776 (17), 11.1181 (9)
β (°) 90.532 (1) 97.852 (1) 108.021 (2) 96.893 (2) 106.477 (2)
V3) 3121.8 (3) 880.23 (6) 1777.7 (3) 1756.73 (16) 1607.5 (2)
Z 8 2 4 4 4
Radiation type Mo Kα Mo Kα Mo Kα Mo Kα Mo Kα
μ (mm−1) 1.92 1.71 1.69 1.71 1.88
Crystal size (mm) 0.6 × 0.60 × 0.35 0.5 × 0.16 × 0.11 0.42 × 0.14 × 0.14 0.56 × 0.18 × 0.09 0.15 × 0.09 × 0.07
 
Data collection
Diffractometer Bruker APEXII CCD Bruker APEXII CCD Bruker APEXII CCD Bruker APEXII CCD Bruker APEXII CCD
Absorption correction Multi-scan (SADABS; Krause et al., 2015) Multi-scan (SADABS; Krause et al., 2015) Multi-scan (SADABS; Krause et al., 2015) Multi-scan (SADABS; Krause et al., 2015) Multi-scan (SADABS; Krause et al., 2015)
Tmin, Tmax 0.558, 0.746 0.478, 0.680 0.620, 0.746 0.629, 0.746 0.673, 0.746
No. of measured, independent and observed [I > 2σ(I)] reflections 48491, 9668, 9501 20749, 5348, 5135 12177, 2295, 2023 33806, 5376, 4283 17255, 4168, 3809
R int 0.023 0.025 0.027 0.051 0.042
(sin θ/λ)max−1) 0.718 0.714 0.676 0.715 0.676
 
Refinement
R[F2 > 2σ(F 2)], wR(F 2), S 0.022, 0.053, 1.07 0.018, 0.039, 1.00 0.022, 0.059, 1.05 0.031, 0.069, 1.01 0.030, 0.065, 1.05
No. of reflections 9668 5348 2295 5376 4168
No. of parameters 404 223 113 222 227
No. of restraints 8 5 17 4 8
H-atom treatment H atoms treated by a mixture of independent and constrained refinement H atoms treated by a mixture of independent and constrained refinement H atoms treated by a mixture of independent and constrained refinement 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) 0.43, −0.35 0.31, −0.24 0.39, −0.26 0.46, −0.32 0.46, −0.29
Absolute structure Refined as an inversion twin. Refined as an inversion twin
Absolute structure parameter 0.016 (6) 0.024 (13)

Computer programs: BIS (Bruker, 2020), SAINT (Bruker, 2020), SHELXT (Sheldrick, 2015a ), SHELXL2018/3 (Sheldrick, 2015b ), CrystalMaker (Palmer, 2020), OLEX2 (Dolomanov et al., 2009), and publCIF (Westrip, 2010).