Data Quality Bench-Marking for High Resolution Bragg Data

by Hilke Wolf
Doctoral thesis
Date of Examination:2014-12-15
Date of issue:2015-03-05
Advisor:Prof. Dr. Dietmar Stalke
Referee:Prof. Dr. Dietmar Stalke
Referee:Prof. Dr. Bo Brummersted Iversen
Referee:Prof. Dr. Franc Meyer
Referee:Dr. Heidrun Sowa
Referee:Dr. Francesca Fabbiani
Referee:Prof. Dr. Thomas Waitz
Persistent Address: http://dx.doi.org/10.53846/goediss-4963

 

 

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Abstract

English

The thesis deals with data quality bench-marking for high resolution Bragg data. It compares and evaluates Bragg data from various radiation sources and different detection types. Two different small molecules containing light atoms are used as bench mark systems. Additionally, the phase transition of [2,2]-Paracyclophane is characterized and two different space groups have been established unequivocally.
Keywords: Bragg Data; Charge Density; Paracyclophane; TCNQ; Data Quality
 
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