Acta Crystallographica Section C

Crystal Structure Communications

Volume 69, Part 8 (August 2013)


metal-organic compounds



sk3501 scheme

Acta Cryst. (2013). C69, 862-867    [ doi:10.1107/S0108270113018465 ]

Three transition-metal complexes with the macrocyclic ligand meso-5,7,7,12,14,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane (L): [Cu(ClO4)2(L)], [Zn(NO3)2(L)] and [CuCl(L)(H2O)]Cl

S. Yasmin, S. Suarez, F. Doctorovich, T. G. Roy and R. Baggio

Abstract: The three transition-metal complexes, (meso-5,7,7,12,14,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-[kappa]4N)bis(perchlorato-[kappa]O)copper(II), [Cu(ClO4)2(C18H40N4)], (I), (meso-5,7,7,12,14,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-[kappa]4N)bis(nitrato-[kappa]O)zinc(II), [Zn(NO3)2(C18H40N4)], (II), and aquachlorido(meso-5,7,7,12,14,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-[kappa]4N)copper(II) chloride, [CuCl(C18H40N4)(H2O)]Cl, (III), are described. The molecules display a very similarly distorted 4+2 octahedral environment for the cation [located at an inversion centre in (I) and (II)], defined by the macrocycle N4 group in the equatorial sites and two further ligands in trans-axial positions [two O-ClO3 ligands in (I), two O-NO2 ligands in (II) and one chloride and one aqua ligand in (III)]. The most significant difference in molecular shape resides in these axial ligands, the effect of which on the intra- and intermolecular hydrogen bonding is discussed. In the case of (I), all strong hydrogen-bond donors are saturated in intramolecular interactions, while weak intermolecular C-H...O contacts result in a three-dimensional network. In (II) and (III), instead, there are N-H and O-H donors left over for intermolecular interactions, giving rise to the formation of strongly linked but weakly interacting chains.

Formula: [Cu(ClO4)2(C18H40N4)], [Zn(NO3)2(C18H40N4)] and [CuCl(C18H40N4)(H2O)]Cl

Keywords: crystal structure; macrocycles; biologically important compounds; chiral compounds.


hkldisplay filedownload file

Structure factor file (CIF format) (141.3 kbytes)
[ doi:10.1107/S0108270113018465/sk3501Isup2.hkl ]
Contains datablock I


hkldisplay filedownload file

Structure factor file (CIF format) (121.7 kbytes)
[ doi:10.1107/S0108270113018465/sk3501IIsup3.hkl ]
Contains datablock II


hkldisplay filedownload file

Structure factor file (CIF format) (256.1 kbytes)
[ doi:10.1107/S0108270113018465/sk3501IIIsup4.hkl ]
Contains datablock III


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