Crystal and molecular structure of the (.mu.-hydroxo)dicopper(II) O-BISTREN complex Cu2(OH)(C24O3N8H54)Br3.6H2O
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The structure of Cu2(μ-OH)(O-BISTREN)Br3 has been determined. Cu2(OH)(O-BISTREN)Br3.6H2O crystallizes in space group C2/c with cell parameters a = 15.793 (3) Å, b = 11.100 (5) Å, c - 24.506 (6) Å,β = 90.92 (2)°, V= 4296 (2) A3, Z = 4, and Mr= 994.64. RF = 0.053 for 2551 observed reflections with / > 2σ(I) and 341 variables. The structure comprises the cryptate O-BISTREN ligand encapsulating a Cu-OH-Cu unit. Each copper has distorted-trigonal-prismatic geometry that includes four nitrogens and the hydroxo oxygen. The Cu-0(H)-Cu angle is 155.5 (4)°. The hydroxo hydrogen points at a single O-BISTREN ether oxygen rather than being disordered over the three ether oxygen bridges. The hydroxo oxygen and hydrogen, together with this one O-BISTREN ether oxygen, lie on a 2-fold axis, fixing the geometry of the bridge. The water and bromine atoms are located between O-BISTREN molecular units and are involved in hydrogen bonding between adjacent molecules. The hydrogen bonding of the μ-hydroxo group to an ether oxygen bridge confirms the predictions previously made on the basis of solution thermodynamic data. © 1989, American Chemical Society. All rights reserved.
author list (cited authors)
Motekaitis, R. J., Rudolf, P. R., Martell, A. E., & Clearfield, A.