ic300589h_si_001.cif (139.54 kB)
Hexanuclear Copper(II) Cages Built on a Central {μ3–O···H···μ3–O} Moiety, 1,3-Bis(dimethylamino)-2-propanolato and Capping R-phosphonates: Crystal Structures, Magnetic Behavior, and DFT Studies
dataset
posted on 2016-02-20, 19:16 authored by Saskia Speed, Ramon Vicente, Daniel Aravena, Eliseo Ruiz, Olivier Roubeau, Simon
J. Teat, M. Salah El FallahThe syntheses, structural characterization, and magnetic
behavior
of two new hexanuclear copper(II) complexes derived from R-phosphonic
acids and 1,3-bis(dimethylamino)-2-propanol (Hbdmap) with formulas
[Cu6(μ-bdmap)3(μ3-Ph-PO3)2(μ3–O···H···μ3–O)(ClO4)2(H2O)]·5H2O (1) and [Cu6(μ-bdmap)3(μ3-t-Bu-PO3)2(μ3–O···H···μ3–O)(μ1,3-dca)(dca)(H2O)]·6H2O (2) (Ph-H2PO3 = phenylphosphonic acid, t-Bu-H2PO3 = tert-butylphosphonic acid, dca
= dicyanamide) are reported. Compounds 1 and 2 are hexanuclear 3.111 R-phosphonate(2-)/1,3-bis(dimethylamino)-2-propanolato(1-)
cages including in the center the [μ3–O···H···μ3–O]3– unit. The temperature dependence
of the magnetic properties of 1 and 2 clearly
indicates an overall strong antiferromagnetic coupling confirmed by
DFT calculations.
