Crystal structure of silver salicylate C7H5AgO3 solved by reverse Monte-Carlo method from X-ray powder diffraction data and confirmed on single crystal

Abstract

Abstract The crystal structure of silver salicylate C7H5AgO3 has been solved originally on powder sample by molecular modeling and reverse Monte-Carlo (RMC) algorithm and then confirmed by X-ray diffraction single crystal structure solution and refinement. C7H5AgO3 crystallizes in the monoclinic symmetry (space group P21/n) with the lattice parameters: a = 10.9868(15) Å, b = 8.8190(18) Å, c = 7.398(2) Å, β = 112.27(3)° (data from single crystal). The structure consists of [C6H4(OH)COOAg— AgOOCC6H4(OH)] dimers and is stabilized by weak intermolecular interactions of the C—H···O type. The comparison of the two independent structure solutions confirmed the effectiveness of the RMC procedure based on powder data to solve the unknown organic structures of the mediocre complexity even using the laboratory X-ray sources.