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Assessment of Single Crystal X-ray Diffraction Data Quality

dc.contributor.advisorStalke, Dietmar Prof. Dr.
dc.contributor.authorKrause, Lennard
dc.publisherNiedersächsische Staats- und Universitätsbibliothek Göttingende
dc.titleAssessment of Single Crystal X-ray Diffraction Data Qualityde
dc.contributor.refereeStalke, Dietmar Prof. Dr.
dc.description.abstractengThis 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
dc.contributor.coRefereeIversen, Bo Brummersted Prof. Dr.
dc.contributor.thirdRefereeSheldrick, George M. Prof.
dc.contributor.thirdRefereeMata, Ricardo Prof. Dr.
dc.contributor.thirdRefereeSowa, Heidrun Dr.
dc.contributor.thirdRefereeFabbiani, Francesca Dr.
dc.subject.engsingle crystal X-ray diffractionde
dc.subject.engdata qualityde
dc.subject.engmodel verificationde
dc.subject.engcharge density investigationde
dc.subject.engintermolecular interactionsde
dc.affiliation.instituteFakultät für Chemiede
dc.subject.gokfullChemie  (PPN62138352X)de

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