Ab-initio XRPD structural characterization of coordination polymers: the case of [Ag(C₃H₃N₂CS₂)]

The crystal structure of the one-dimensional polymer [Ag(C₃H₃N₂CS₂)] has been determined from conventional X-ray powder diffraction methods, through simulated annealing and Rietveld refinement techniques [Ag(C₃H₃N₂CS₂)] is monoclinic, P2₁/c; a = 8.409(1), b = 11.740(1), c = 6.721(1) Å, β = 101.86(2)°, V = 649.3(2) ų; Z = 4; ρ = 2.566 g cm^-3 Final R_wp , R_p and R_F agreement factors, for 3100 data points collected in the 8–70° 2θ range, are 0.091, 0.071 and 0.058, respectively Anisotropic peak shapes and high-angle tails for the 0k0 (and neighboring) reflections suggest that the polymeric chains, aligned along b, suffer from a partial disorder, in that packing of adjacent molecules does not conform to a rigorous crystalline, truly periodic, tiling.