READ ME File For 'CSP-generated crystal structures of chlorpropamide'

https://doi.org/10.5258/SOTON/D2604

Date that the file was created: April 2023

-------------------
GENERAL INFORMATION
-------------------

ReadMe Author: Christopher Taylor, University of Southampton [ORCID: 0000-0001-9465-5742]

Date of data collection: 2020-2022

Information about geographic location of data collection: University of Southampton, UK

--------------------------
SHARING/ACCESS INFORMATION
-------------------------- 

Licenses/restrictions placed on the data, or limitations of reuse: CC-BY

Recommended citation for the data: 

This dataset supports the publication:
AUTHORS: Martin R. Ward, Christopher R. Taylor, Matthew T. Mulvee, Giulio I. Lampronti, Ana M. Belenguer, Jonathan Steed, Graeme M. Day, Iain D. H. Oswald
TITLE: Pushing technique boundaries to probe conformational polymorphism
JOURNAL: Crystal Growth & Design
PAPER DOI IF KNOWN:


--------------------
DATA & FILE OVERVIEW
--------------------

This dataset contains:

Two ZIP archives, containing respectively the intermediate (CPA_CSP_intermediate_structures.zip) and final (CPA_CSP_final_structures.zip) predicted crystal structures of chlorpropamide (as CIF files) and their energy rankings (in .csv) files, along with a README.txt in each ZIP with more information.

Relationship between files, if important for context:  The intermediate structures are the antecedents of the final structures within our computational crystal structure optimisation workflow -- see the enclosed README.txt files and the accompanying publication for details.


--------------------------
METHODOLOGICAL INFORMATION
--------------------------

Description of methods used for collection/generation of data: See accompanying publication.

Methods for processing the data: Post-processed using in-house Python code to generate CIF files and CSV files of energy rankings.

Software- or Instrument-specific information needed to interpret the data, including software and hardware version numbers: