Assessment of Single Crystal X-ray Diffraction Data Quality

by Lennard Krause
Doctoral thesis
Date of Examination:2017-03-02
Date of issue:2017-03-13
Advisor:Prof. Dr. Dietmar Stalke
Referee:Prof. Dr. Dietmar Stalke
Referee:Prof. Dr. Bo Brummersted Iversen
Referee:Prof. George M. Sheldrick
Referee:Prof. Dr. Ricardo Mata
Referee:Dr. Heidrun Sowa
Referee:Dr. Francesca Fabbiani
Persistent Address: http://dx.doi.org/10.53846/goediss-6191

 

 

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Abstract

English

This PhD thesis focuses on single crystal X-ray diffraction data quality, the handling of systematic errors during data collection and the appropriate modelling of experimental charge density distributions. The development of new methods as well as the adaption of already known concepts to these topics will also be addressed in detail. A large part of the investigations underlying this thesis was related to the proper handling of systematic errors in X-ray diffraction experiments. Moreover, the possibility of development of empirical corrections and the subsequent adaptation were of general interest. Special attention was put on the understanding of the solid-state fluorescence of 9,10-bis(diphenylthiophosphoryl)anthracene, its co-crystals and polymorphs. Here, the investigation of intermolecular attractions following a combined approach using high resolution X-ray data as well as computational models and, in cooperation, solid-state NMR. In the regard of charge densities, comprehensive combined X-ray/neutron multipole model refinements were carried out and the concept of cross-validation was adopted to this investigative field of science.
Keywords: single crystal X-ray diffraction; data quality; model verification; cross-validation; charge density investigation; intermolecular interactions; co-crystals
 
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