READ ME File For 'Crystallographic Structures, NMR Spectra, and PIXEL Calculations for Crystalline Sponges'

Dataset DOI: 10.5258/SOTON/D3135

ReadMe Author: Robert Christopher Carroll, University of Southampton, ORCID ID 0000-0001-9249-4033

This dataset supports the thesis entitled 'Developing the Application of the Crystalline Sponge Method'
AWARDED BY: Univeristy of Southampton
DATE OF AWARD: 2024

DESCRIPTION OF THE DATA

This dataset contains:

C3_Biaryl_Crystalline_Sponge_CIFs.zip
C4_4-methylbenzophenone_Design_of_Experiments_CIFs.zip
C4_BBA-8_12-OMe_Design_of_Experiments_CIFs.zip
C5_Biaryl_Conventional_SCXRD_CIFs.zip
C5_Biaryl_Crystalline_Sponge_CIFs.zip
C5_NMR_Spectra.zip
C5_PIXEL_Calculations.zip

Crystallographic information framework files (CIFs) for all structures determined; these contain experimental data collection parameters, structure solution and refinements details, structure factors and a complete description of the crystal structure parameters. 
PIXEL calculations detail intermolecular interaction energies for a smaller subset of molecules.

CIFs require specialist software for viewing, such as Olex2 or CCDC Mercury. 
NMR spectra require specialist software for viewing, such as MestReNova or BrukerTopspin.
PIXEL calculation outputs may be viewed with standard text editors.


Date of data collection: September 2020 - June 2024

Information about geographic location of data collection: Southampton, United Kingdom

Licence: CC-BY

Related projects/Funders: Engineering and Physical Sciences Research Council - Grant no. EP/W02098X/1

Related publications:
doi.org/10.1107/S2052252523005146
doi.org/10.1107/S2052252524004871



Date that the file was created: June 2024

--------------
Notes:
1. Rename file, giving it an appropriate name and removing the word 'template'. 
2. Remove [] adding in information where required.
3. Remove any sections not relevant to your dataset 
4. Remove these notes before saving