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Table 1 Crystal data and structure refinement information for complexes (1–5)

From: Synthesis, crystal structures and supramolecular architectures of square pyramidal Cu(II) complexes containing aromatic chelating N,N’-donor ligands

  Complex (1) Complex (2) Complex (3) Complex (4) Complex (5)
Empirical formula C20 H14 Cl2 Cu N2 O5 S2 C22 H14 Cl2 Cu N2 O5 S2 C17 H12 Cl Cu N3 O8 S, H2O C25 H18 Cl Cu N4 O2 S, Cl O4 C20 H22 Cu2 N4 O16 P4
Formula weight 560.92 584.94 535.38 636.95 827.41
Temp, K 296 296 296 296 296
λ (Å) 0.71073 0.71073 0.71073 0.71073 0.71073
Crystal system Monoclinic Monoclinic Triclinic Triclinic Monoclinic
Space group C2/c P21/c P-1 P-1 C2/c
a (Å) 23.8658(4) 13.4364(3) 8.6712(3) 14.9443(2) 19.1486(9)
b (Å) 16.6525(4) 10.4855(3) 10.3617(4) 15.1728(2) 8.1694(3)
c (Å) 11.3381(2) 20.0390(4) 12.2860(4) 15.3055(2) 19.1208(8)
α (º) 90 90 95.336(2) 111.948(1) 90
β (º) 99.994(1) 123.741(1) 96.851(2) 116.673(1) 102.385(4)
γ (º) 90 90 107.630(2) 97.606(1) 90
V (Å3) 4437.67(15) 2347.69(10) 1034.75(7) 2681.17(8) 2921.5(2)
Z 8 4 2 4 4
ρ calcd (g/cm3) 1.679 1.655 1.718 1.578 1.877
μ (mm-1) 1.449 1.374 1.342 1.140 1.758
F (000) 2264 1180 542 1292 1664
Crystal size (mm) 0.03×0.10×0.10 0.08×0.09×0.09 0.06×0.08×0.09 0.04×0.05×0.08 0.05×0.06×0.07
Number restraints 0 0 0 0 0
No of reflections collected 7358 5848 3540 7676 3286
Goodness-of-fit on F2 1.00 1.02 1.04 1.04 1.14
Final R1 index [I > 2σ(I)] 0.0335 0.0375 0.0331 0.0644 0.0366
wR2 (all data) 0.0919 0.1060 0.0885 0.2156 0.1471
Largest difference in peak and hole (e Å-3) -0.32, 0.38 -0.55, 0.48 -0.23, 0.36 -0.48, 2.17 -1.07, 0.69