The recent development of single-crystal diffractometers and software packages for 'routine' crystal structure analysis has usually been focused on 'automatic' instruments, which carry out automatic data collection, data reduction, and solution and refinement of structures, including the preparation of CIF and HTML reports for molecularcompounds (e.g., simple organic and organometallic compounds and inorganic coordination complexes) with minimal human intervention. While such instruments are very popular in undergraduate teaching environments and even among synthetic organic and organometallic chemists, they are not well-suited for analyzing solid-state materials.The routine structure solution techniques (e. g., direct methods) commonly used in the field of chemical crystallography are often of limited utility in most fields of solid-state inorganic chemistry. The analysis of solid-state materials is complicated by ambiguous space-group choices, twinning, pseudo-symmetry, composite structures, modulated structures, and sites with partial or mixed occupancy. In many cases, single-crystal measurements must be supplemented with data from magnetic measurements, M��bauer spectroscopy, and elemental analysis to obtain suitable structure models.We will highlight some of the important new tools now available commercial and public domain software, including 'dual-space refinement', 'intrinsic structure solution', twin analysis, 'super-flip' methods, solution and refinement of modulated and composite structures, and the use of constraints, restraints and free variables for refinement.  We will show examples of these methods applied to solid-state materials.

New crystallographic tools for the analysis of solid-state materials

247th National Meeting (2014)

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