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Table 1 Crystal data and structure refinement information for compounds (1-6)

From: Importance of halide involving interactions at Hoogsteen sites in supramolecular architectures of some coordination metal complexes of N6-benzyl/furfuryl adenine

  1 2 3 4 5 6
Empirical Formula C20H22Cl3MnN10 O3, Cl C20 H22 Cl3 Co N10 O3, Cl C20 H23 Cl3 Co N10 O3, C20 H20 Cl4 Co N10 O2, 2(Cl) C20 H22 Cl3 N10 Ni O3, H2 O, Cl C12 H12 Br3 N5 Zn C12 H12 Br3 Cd N5
Formula weight 647.22 651.21 1320.85 668.98 531.36 578.38
Temp, K 296(2) 296(2) 296(2) 296(2) 296(2) 296(2)
λ (Å) 0.71073 0.71073 0.71073 0.71073 0.71073 0.71073
Crystal system Monoclinic Monoclinic Triclinic Orthorhombic Monoclinic Tetragonal
Space group C2/c C2/c P-1 P212121 P21/c P4322
a (Å) 22.9002(2) 22.9118(10) 6.9750(1) 12.1423(8) 17.8589(3) 8.2348(3)
b (Å) 16.0257(2) 15.8863(10) 13.2227(2) 28.3096(14) 6.2237(1) 8.2348(3)
c (Å) 29.4693(3) 29.2987(14) 28.8861(4) 7.9306(4) 15.4551(3) 47.438(2)
α(°) 90 90 82.206(1) 90 90 90
β (°) 102.281(1) 102.659(4) 86.755(1) 90 106.310(1) 90
γ (°) 90 90 81.045(1) 90 90 90
V (Å3) 10567.5(2) 10405.0(10) 2605.62(7) 2726.1(3) 1648.68(5) 3216.9(2)
Z 16 16 2 4 4 8
ρ calcd (g/cm3) 1.627 1.663 1.684 1.630 2.141 2.388
μ (mm-1) 0.949 1.116 1.164 1.152 8.759 8.809
F(000) 5264 5296 1340 1368 1016 2176
Goodness-of-fit on F2 1.01 1.06 1.06 1.03 1.09 1.26
Final R1 index [I > 2σ(I)] 0.0444 0.0548 0.0567 0.0412 0.0331 0.0558
wR2 (all data) 0.1435 0.1825 0.1790 0.1038 0.0952 0.1147
Largest difference in peak and hole (e Å-3) -0.34, 0.70 -0.66, 0.67 -1.44, 0.69 -0.32, 0.79 -1.02, 0.77 -0.95, 0.74