Abstract
The structure of the organic:inorganic layered material DAZOP[MnCr(ox)3]·0.6CH3CN [DAZOP = 4-(4-dimethylamino-phenylazo)-1-methyl-pyridinium], which has 61 independent atoms in the asymmetric unit, has been solved from laboratory powder X-ray diffraction data using a novel real-space simulated annealing approach. The stilbazolium chromophores adopt a ferroelectric arrangement between the layers of the two-dimensional metal−oxalate system, giving rise to a material that is NLO active and orders ferromagnetically at 6 K. The factors leading to the favorable alignment of the chromophores are discussed.
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