READ ME File For 'Crystallographic Structures, Structural Similarity Parameters, PIXEL Calculations and Charge Density Data for a Set of Fluoroanilines'

Dataset DOI: 10.5258/SOTON/D1348

ReadMe Author: Eleanor Dodd, University of Southampton

This dataset supports the thesis entitled "A Systematic Study into the Influence of Aromatic Stacking Interactions and Fluorine Substituent Effects on Molecular Organic Crystal Assembly"

Thesis submitted April 2020

License: CC BY

DESCRIPTION OF THE DATA

Additional appendices containing structural data and energetic calculations to support the above thesis.
 
Includes .cif and .xyz files which may require specialised programs to view (such as Mercury)


This dataset contains:

CIF files - Crystallographic Information Framework files for all structures determined

Similarity Parameters and Coordinate files - Outputs from XPac similarity analysis and coordinate files describing each of the identified structural motifs 

PIXEL Calculations - Output files for the PIXEL calculations performed on a subset of the fluoroaniline structures

Hirshfeld Surface Enrichment - Spreadsheet demonstrating the calculations performed to determine the Hirshfeld surface enrichment factors accompanied by figures of the Hirshfeld surfaces

Charge Density Data - CIF files with multipole refinement parameters and the outputs for property calculations on the electron density 



Date of data collection: 2010 - 2019