The crystal and molecular structure of a new macrocyclic ligand, (H6BDBPH)Br6•4H2O

The hexahydro-bromide salt of a new 24-membered hexaaza diphenol macrocyclic ligand, (H6BDBPH) Br-6. 4H(2)O (C26H56N6O6Br6, M-r. = 1028.23) crystallizes in the monoclinic system, space group P2(1)/c, with cell parameters: a = 14.441 (5), b = 11.482(4), c = 12.090(6)Angstrom, beta = 96.92 degrees, V = 1990 (1) Angstrom(3), Z = 2, D-c 1.716 g/cm(3); F(000) = 1024. MoK alpha radiation, lambda = 0.71013 Angstrom), R = 0.0643 and omega R = 0.1356 for 3507 independent reflections with I > 2 sigma(I). The macrocyclic ligand adapts chair form, and the crystallographic inversion center is located in the macrocyclic cavity, and the six bromide ions and four water molecules are situated symmetrically outside the macrocyclic cavity.