The investigation of spin states of metal centers within a complex remains a challenge to this day, despite improvements in model quality and sophistication. The new Integrate3D software allows the use of diffraction data to the fullest extend, allowing a much clearer distinction of residual density features left in a structure model (right, Integrate 3D) from noise introduced by the integration (left, X-Area integrate). Using Integrate3D we were able to measure in-house data that can indisputably distinguish two spin states of an iron center in Mohr’s salt-hexahydrate.
43 min

The extraction of valuable information from systematic errors is the key to progress in crystallography as they
convey not only errors in the structure model, but also methodological problems in data acquisition and data processing protocols, in protocols of data quality evaluation itself, in models of diffraction, extinction, absorption
etc., as well as in software for hardware like detectors. Concrete examples are given to demonstrate what data quality evaluation as developed by DataQ Intelligence 
is capable of doing even without knowing all the technical details.

57 min.

Absorption correction is today a highly automated process performed in the course of data reduction, on most diffractometer software suites directly after the measurement. In the utmost cases, this process is not handled with the required care, and by this considerable systematic errors can be introduced into the data sets. The impacts of missing or wrong absorption corrections are subtile but inflict all structure parameters, from standard deviations of atomic parameters and residual electron densities to R values. It is of high importance to rationalise functionality and methods of absorption correction in order to avoid systematic errors. A brief overview is given on the theoretical background and different methods of absorption correction algorithms. Some examples from our research on amalgams showing unusually high absorption effects are given to illustrate problems of absorption and how to overcome them.

54 min.

Solid ion conductors are fascinating materials for energy conversion and storage applications. Due to their intrinsic properties and especially their high ion mobility in the lattice they are often characterized by complex crystal structures, polymorphism and the loss symmetry during structural phase transitions. This last aspect often causes twinning and demands the collection of precise data and the usage of group-subgroups relations to solve and understand their crystal structures. Beside the structural features of a selection of solid ion conductors discussed in this presentation also intriguing electronic property changes can occur that are closely related to the ion dynamics and structure changes upon heating or cooling of such materials. In this talk we present a series of copper and silver ion conductors that also show reasonable electronic conductivities which characterize them as mixed-conducting semiconductors. […]

55 min.