Crystal structure determination from powder diffraction data (SDPD) using global optimisation methods relies heavily on the input of a reasonably accurate starting 3D model of the molecule under study, such that the structure determination involves only the optimisation of molecular position and orientation within the unit cell, plus those torsion angles whose values are not known in advance. The CSD is excellent resource in this regard, but its utility in SDPD goes well beyond simply providing closely-related fragments from which models of the molecule under study can be constructed.<br/><br/>This presentation will describe the close link between the DASH structure-solving program and the CSD in the context of SDPD, showing how use of the Mogul library can significantly improve the chances of solving challenging structures with large numbers of torsional degrees of freedom. Furthermore, the use of CSD Conformer Generator in model construction, and the use of Mogul in input model validation will be described.

Improved crystal structure determination from powder diffraction data using the Cambridge Structural Database system

2019 Fall National Meeting

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