READ ME File For 'predicted molecular conformers and crystal structures for TSCl, as part of the study published as "Targeted design of porous materials without strong, directional interactions"'

Dataset DOI: 10.5258/SOTON/D2313

Date that the file was created: July, 2023

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GENERAL INFORMATION
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ReadMe Author: Graeme Day, University of Southampton 

Date of data collection: 15/2/2020 - 5/3/2020


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

Recommended citation for the data:

This dataset supports the publication:
AUTHORS:O'Shaughnessy, M., Spackman, P. R., Little, M. A., Catalano, L., James, A., Day, G. M., & Cooper, A. I.
TITLE: Targeted design of porous materials without strong, directional interactions
JOURNAL:Chemical Communications
PAPER DOI IF KNOWN:https://doi.org/10.1039/D2CC04682B


Links/relationships to ancillary or related data sets: 


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DATA & FILE OVERVIEW
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The relative energies of the final conformations of the conformers optimised in a crystal-like dielectric
are available in Table S1, and their geometries are available in the supporting information for the journal article. For the CSP
datasets see DOI: https://doi.org/10.5258/SOTON/D2313



This dataset contains: The predicted conformers and crystal structures of TSCl.
Conformers that were generated and optimised in vacuum are provided as .xyz files in the GAS/conformers directory. The corresponding sets of predicted crystal strctures for each conformer are given in zip filesa in GAS/csp_structures, along with .csv files containing information for each crystal structure: space group, density (in g/cubic cm), lattice energy (kJ/mol) and the trial number from the quasi random search.
The PCM directory contains the same data, but where the moleclar conformers were optimised within a continuum dielectric (epsilon = 4) using the PCM model. PCM/conformers contains .xyz files of the optimised conformers. PCM/csp_structures contains a .zip file containing the predicted crystal structures with each conformer and the .csv files contain information for each crystal structure (space group, density (in g/cubic cm), lattice energy (kJ/mol) and the trial number from the quasi random search).
All crystal structure files within the .zip files are in SHELX (.res) format.
The directory PCM/csp_structures/region_of_interest contains the predicted crystal structures that are in the energy/density region of the match to the experimental crystal structure. These are duplicates of structuresthat are in the individual confomer .zip files and are provided in SHELX (.res) and CIF format. The files global_minium.cif and exp_match.cif within PCM/csp_structures are the lowest energy predicted crystal structure from the PCM search and the predicted crystal structure that matches the experimentally determined structure.







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