READ ME file for "The influence of the crystal sponge framework on guest molecule conformation"

DOI: 10.5258/SOTON/D3370

Date that the file was created: July 2024

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

ReadMe Author: Eleanor M. Soper, University of Southampton [ORCID: 0000-0001-7597-0341]

Date of data collection: 2022-2024

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: Eleanor M. Soper, Simon J. Coles, Graeme M. Day
TITLE: The influence of the crystal sponge framework on guest molecule conformation
JOURNAL: CrystEngComm
PAPER DOI: 10.1039/D4CE00699B


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

In this folder is the data associated with the paper "The influence of the crystal sponge framework on guest molecule conformation" published in CrystEngComm, coauthored by E.M. Soper, S.J. Coles, and G.M. Day (DOI: xxx).

Details of the periodic crystal and molecular geometry optimisations and conformational searches used to obtain this data can be found in the Electronic Supplementary Information (ESI).

Each folder is numbered according to the structures in the paper, and is also labelled according to the REFCODE of each crystalline sponge structure used. Each structure folder contains:

1. Conformer_search/: The DFT-optimised conformers (uniques.xyz) and their energies (energies.txt).

2. CS_optimisation/: The input and output .cif files of each CS structure configuration taken forward for optimisation, as well as .xyz files of the guest molecules before and after reoptimisation to calculated the intramolecular strain energy.

3. Framework_only_optimisation/: The input and output .cif files of each CS structure configuration, reoptimised to calculate the framework strain of the structure after all guest and solvent molecules were removed.

Each structure folder may also contain:

4. Pure_crystal_structures/: Containing output (and input, if structure editing was required) .cif file(s), as well as input and output .xyz files of each unique molecule in the crystal structure, optimised to calculate the intramolecular strain energy.

5. Cocrystal_structures/: Containing output (and input, if structure editing was required) .cif file(s), as well as input and output .xyz files of each unique molecule in the crystal structure, optimised to calculate the intramolecular strain energy. Strain energies are only calculated for the molecule which is present in the CS structure.