Glycine zinc sulfate pentahydrate: redetermination at 10 K from time-of-flight neutron Laue diffraction

Abstract

Single crystals of glycine zinc sulfate pentahydrate [systematic name: hexaaquazinc tetraaquadiglycinezinc bis(sulfate)], [Zn(H2O)6][Zn(C2H5NO2)2(H2O)4](SO4)2, have been grown by isothermal evaporation from aqueous solution at room temperature and characterized by single-crystal neutron diffraction. The unit cell contains two unique ZnO6octahedra on sites of symmetry -1 and two SO4tetrahedra with site symmetry 1; the octahedra comprise one [tetraaqua-diglycine zinc]2+ion (centred on one Zn atom) and one [hexaaquazinc]2+ion (centred on the other Zn atom); the glycine zwitterion, NH3+CH2COO−, adopts a monodentate coordination to the first Zn atom. All other atoms sit on general positions of site symmetry 1. Glycine forms centrosymmetric closed cyclic dimers due to N—H...O hydrogen bonds between the amine and carboxylate groups of adjacent zwitterions and exhibits torsion angles varying from ideal planarity by no more than 1.2°, the smallest values for any known glycine zwitterion not otherwise constrained by a mirror plane. This work confirms the H-atom locations estimated in three earlier single-crystal X-ray diffraction studies with the addition of independently refined fractional coordinates andUijparameters, which provide accurate internuclearX—H (X= N, O) bond lengths and consequently a more accurate and precise depiction of the hydrogen-bond framework.