Data Quality Bench-Marking for High Resolution Bragg Data

Data Quality Bench-Marking for High Resolution Bragg Data

Hilke Wolf

Doctoral thesis

Date of Examination: 2014-12-15

Date of issue: 2015-03-05

Advisor: Stalke, Dietmar Prof. Dr.

Referee: Stalke, Dietmar Prof. Dr.

Referee: Iversen, Bo Brummersted Prof. Dr.

Referee: Meyer, Franc Prof. Dr.

Referee: Sowa, Heidrun Dr.

Referee: Fabbiani, Francesca Dr.

Referee: Waitz, Thomas Prof. Dr.

Persistent Address: http://hdl.handle.net/11858/00-1735-0000-0022-5DE2-A

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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