Changes in the conformational parameters of 1-allylbenzotriazole in a mixed halide π-complex [CuCl0.85Br0.15(C6H4N3CH2=CH2)] under the action of bromine atoms |
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Authors: | E. A. Goreshnik B. M. Mykhalichko V. N. Davydov |
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Affiliation: | (1) I. Franko Lvov National University, Ukraine;(2) George-August University, G?ttingen, Germany |
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Abstract: | Single crystals of [CuCl0.85Br0.15(C6H4N3CH2=CH2)] (I) were obtained by alternating current electrochemical synthesis; their X-ray structural investigation has been carried out (DARCh automatic diffractometer, MoK α radiation, θ/2θ scanning; 1460 reflections with F ≥ 4σ(F), R = 0.0517). The crystals are monoclinic, their space group is P21/c, a = 7.292(3) Å, b = 17.947(8) Å, c = 7.398(4) Å, β = 93.56(4)°, V = 966(1) Å3, Z = 4). Complex I is close in structure to the previously investigated compound [CuCl(C6H4N3CH2=CH2)] (II). In both structures, the trigonal-pyramidal surroundings of the copper atom include two halide atoms (one is apical), a nitrogen atom, and a C=C group. The Cu2X2 dimers are associated into {[Cu2X2(C6H5N3CH2=CH2)]}n layers due to the bridging function of the 1-allylbenzotriazole molecule. In spite of the similar coordination polyhedra of the metal atoms and identical bridging function of the ligand molecule in I and II, the differences in the conformation parameters of the allyl group π-coordinated by the copper(I) atom (trans-like in I and cis-like in II) caused by the presence of bromine atoms in the coordination sphere predetermine different structures of the organometallic [Cu2X2(C6H5N3CH2=CH2)]4 tetramer subunits in the layers and, as a consequence, formation of different crystal structures. Original Russian Text Copyright ? 2005 by E. A. Goreshnik, B. M. Mykhalichko, and V. N. Davydov __________ Translated from Zhurnal Strukturnoi Khimii, Vol. 46, No. 1, pp. 174–178, January–February, 2005. |
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Keywords: | π -complex copper(I) halide 1-allylbenzotriazole synthesis structure geometry of the coordination center |
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