READ ME File For 'Data for Structural Studies into πˑˑˑπ Interactions and their Cooperativity Effect on the Spin Crossover Behaviour of a Novel Series of Naphthalimide Compounds'

Dataset DOI: 10.5258/SOTON/D1596

ReadMe Author: Ningjin Zhang University of Southampton

This dataset supports the thesis entitled 'Structural Studies into πˑˑˑπ Interactions and their Cooperativity Effect on the Spin Crossover Behaviour of a Novel Series of Naphthalimide Compounds'
AWARDED BY: Univeristy of Southampton
DATE OF AWARD: 2020

DESCRIPTION OF THE DATA
Additional appendices containing structural data, energetic calculations, raw data collection Materials (NMR, MS) to support the above thesis.
 
Includes .cif and .xyz files which may require specialised programs to view (such as Mercury,          CrystalExplorer)
         NMR files which may require specialised programs to view (such as MestReNova)

This dataset contains:

CIF files - Crystallographic Information Framework files for all structures determined

NMR Files

MS Files

Magnetic data Files

Charge Desity Files -  PIXEL calculations, Hirshfeld Surface Enrichment, CIF files with multipole refinement parameters and the outputs for property calculations on the electron density 

Date of data collection: 2016-2020

Related publication:
•	Kitchen, J. A.; Zhang, N. J.; Carter, A. B.; Fitzpatrick, A. J.; Morgan, G. G., J Coord Chem. 2016, 69, 2024-2037.
•	Carter, A. B.; Zhang, N.; Kühne, I. A.; Keene, T. D.; Powell, A. K.; Kitchen, J. A., ChemistrySelect 2019, 4 (6), 1850-1856.

Date that the file was created: Oct, 2020