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. 2021 Jul 13;77(Pt 8):799–803. doi: 10.1107/S2056989021006861

Table 2. Experimental details.

  1-Dy 1-Y 2 3 4
Crystal data
Chemical formula [DyCl2(C19H15BN)(C4H8O)4] [YCl2(C19H15BN)(C4H8O)4] C8H20N+·C24H20B3O3 C8H20N+·C25H20B2NO 2C18H36KN2O6 +·C24H20B3O3 ·C14H13BN·2C4H8O
M r 789.94 716.35 519.08 502.29 1570.27
Crystal system, space group Triclinic, P\overline{1} Triclinic, P\overline{1} Monoclinic, P21/n Monoclinic, P21/n Orthorhombic, P c a21
Temperature (K) 158 173 133 88 88
a, b, c (Å) 12.0043 (17), 12.5261 (17), 13.4913 (19) 12.0404 (9), 12.5428 (9), 13.4654 (10) 9.7245 (7), 18.3021 (13), 16.7716 (12) 11.0269 (8), 13.9387 (11), 18.8488 (14) 27.193 (2), 14.5520 (11), 21.2218 (16)
α, β, γ (°) 114.7161 (13), 101.2230 (16), 94.2256 (16) 114.6967 (8), 101.3142 (9), 94.3882 (9) 90, 101.5456 (9), 90 90, 100.6357 (10), 90 90, 90, 90
V3) 1780.0 (4) 1782.7 (2) 2924.6 (4) 2847.3 (4) 8397.7 (11)
Z 2 2 4 4 4
Radiation type Mo Kα Mo Kα Mo Kα Mo Kα Mo Kα
μ (mm−1) 2.29 1.82 0.07 0.07 0.18
Crystal size (mm) 0.39 × 0.33 × 0.26 0.32 × 0.20 × 0.13 0.37 × 0.33 × 0.23 0.28 × 0.27 × 0.22 0.45 × 0.33 × 0.28
 
Data collection
Diffractometer Bruker SMART APEXII CCD Bruker SMART APEXII CCD Bruker SMART APEXII CCD Bruker SMART APEXII CCD Bruker SMART APEXII CCD
Absorption correction Numerical (SADABS; Krause et al., 2015) Multi-scan (TWINABS; Sheldrick, 2012) Multi-scan (SADABS; Krause et al., 2015) Multi-scan (SADABS; Krause et al., 2015) Multi-scan (SADABS; Krause et al., 2015)
T min, T max 0.558, 0.696 0.576, 0.746 0.834, 0.862 0.715, 0.746 0.825, 0.862
No. of measured, independent and observed [I > 2σ(I)] reflections 21440, 8460, 7562 7988, 7988, 6188 31741, 5959, 5030 34768, 7242, 5500 85621, 15958, 14236
R int 0.019 0.029 0.042 0.038
(sin θ/λ)max−1) 0.680 0.650 0.625 0.685 0.610
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.024, 0.061, 1.04 0.047, 0.102, 1.04 0.064, 0.179, 1.02 0.048, 0.119, 1.04 0.074, 0.209, 1.06
No. of reflections 8460 7988 5959 7242 15958
No. of parameters 406 425 442 347 988
No. of restraints 0 0 0 0 1
H-atom treatment H-atom parameters constrained H-atom parameters constrained H-atom parameters constrained H-atom parameters constrained H-atom parameters constrained
Δρmax, Δρmin (e Å−3) 1.34, −0.89 0.64, −0.81 1.06, −0.47 0.41, −0.24 0.78, −0.34

Computer programs: APEX2 (Bruker, 2014), SAINT (Bruker, 2013), SHELXT2014/4 (Sheldrick, 2015a ), SHELXL2014/7 (Sheldrick, 2015b ), and SHELXTL (Sheldrick, 2008).