Crystal and molecular structure of (5, 7, 7, 12, 14, 14-hexamethyl-1, 4, 8, 11-tetraazacycloterradeca-4, 11,-diene) iodide copper (II) hydrate, [CuL]I2�25H2O?[CuL)I]I�2.5H2O, L=(C16H32N4)

Abstract

The authors have determined the crystal structure of the compound ((CuL)I)I x 2.5H2O where L is C16H32N4, 5,7,7,12,14,14-hexamethyl-1,4,8,11-tetraazacyclo-tetradeca-4,11-diene (Syntex P21 automatic diffractometer, Mo K radiation, 3700 measured I/sub hk ell/ of which 2600 greater than or equal to 2sigma/sub I/, Theta/2 Theta scanning, 3 less than or equal to 2 theta less than or equal to 47). The metric of the unit cell is: a = 7.702(2), b = 20.755(8), c = 17.295(6) A, US = 115.09(2), V = 2504(1) AT, d/sub calc/ = 1.71 g/cmT, Z = 4, space group P21/C. The structure is of the island type. The nearest environment of the Cu atom consists of four N macrocyclic ligands with mean Cu-N distance 1.99 A, forming an almost plane square. The two independent I anions are also crystallochemically different: they make up the coordination of the Cu atom to pyramidal (coordination number 4 + 1, Cu-I, 3.031 A), forming a cation of the composition ((CuL)I) . The second I is an anion and together with H2O molecules lies between these complex cations. The H2O molecules are joined by hydrogen bonds.