SYNTHESIS AND MOLECULAR-DYNAMICS STUDIES OF THE NEW DITOPIC PARA-XYLYL CONTAINING MACROCYCLE 2,5,8,17,20,23-HEXATHIA[9,9]-P-CYCLOPHANE(P-S6) - X-RAY CRYSTAL-STRUCTURE OF THE DICOPPER(I) COMPLEX [CU-2(P-S6)(CH3CN)(2)](BF4)(2)

The synthesis of the macrocycle 2,5,8,17,20,23-hexathia[9,9]-p-cycloph ane (p-S6) and its dicopper(I) complex [Cu-2(p-S6)(CH3CN)(2)] (BF4)(2) are reported. The single crystal X-ray structure of the complex was d etermined and compared with related compounds. The structure shows a c entrosymmetric cation with two tetrahedral copper(I) centres each coor dinated to three S-donor atoms [Cu-S distances between 2.287(2) and 2. 349(2) Angstrom] of p-S6, and to one acetonitrile molecule [Cu-N = 1.8 97(6) Angstrom], to give a NS3 environment around the metal ion. Molec ular dynamics simulations show that p-S6 is a flexible macrocycle with no particular conformation strongly favoured. Copyright (C) 1996 Else vier Science Ltd