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) Å^3; Z = 4; ρ = 2.566 g cm^-3. Final Rwp, Rp and RF 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.
Ab-initio XRPD structural characterization of coordination polymers: The case of [Ag(C3H3N2CS2)]
MASCIOCCHI, NORBERTO;BRENNA, STEFANO;GALLI, SIMONA;MASPERO, ANGELO
2003-01-01
Abstract
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) Å^3; Z = 4; ρ = 2.566 g cm^-3. Final Rwp, Rp and RF 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.
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
