Structural powder diffraction characterization of organometallic species : the role of complementary information

X-ray powder diffraction (XRPD) has been employed in the last years as an active structural tool, well beyond its classical usage in qualitative, quantitative and microstructural analyses. The complexity of the materials studied by this method has steadily grown, allowing the full structural characterization of molecular systems, of organic and organometallic nature. Here we emphasize that, when dealing with such moderately complex molecular materials, the power of XRPD can be enhanced not only by increasing the radiation flux or the instrumental resolution, but also (and cheaply) by using additional (experimental or computational) information.