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X-ray and Neutron Investigation of the Structure and Disorder in Dicaicium Barium Acrylate

In the room-temperature modification of dicalcium barium hexaacrylate, Ca2Ba(C2H3CO2)6, two out of the four independent acrylate molecules are flip-flop disordered: their vinyl end groups perform 180 ° jumps about intramolecular C-C bonds. One of the disordered molecules lies on a mirror plane which relates the two flip-flop positions. From Fourier density maps we deduce a translational-librational motion of the whole molecule. This is the result of a structure analysis of X-ray and neutron data sets taken at 300 K ( R x r a y = 7.6%, Rneutron = 9.1%). The space group found is Pnma and the lattice parameters are a = 12.496, b = 12.845 and c = 18.298 A. Hydrogen atomic distances between neighbouring molecules have been determined from the neutron data. They point out the important role of the hydrogen-hydrogen interaction as the origin of the molecular disorder.