Crystal structures of dimetal terephthalate di-hydroxides, (CHO)(OH) ( = Co, Ni, Zn) from powder diffraction data and DFT calculations.

The crystal structure of poly[di-hydroxido(μ-terepthalato)dizinc], [Zn(CHO)(OH)] , was solved and refined using synchrotron powder data, and the structures of the isostructural Co and Ni analogues were refined using laboratory powder X-ray data. The structure of [Co(CHO)(OH)] has been reported previously in space group 2/, which yields disordered terephthalate anions. Doubling the -axis of that cell results in an ordered model in space group 2/. The octa-hedral O coordination polyhedra of the metal cations share edges, forming chains running parallel to the -axis direction. These chains share corners (hydroxyl groups), forming layers lying perpendicular to the -axis direction.