This repository contains key raw data discussed in the manuscript:

Crystalline adducts of the Lawsone molecule (2-hydroxy-1,4-naphthaquinone): optical properties and computational modelling
Anuradha Pallipurath, Jonathan M. Skelton, Amit Delori, Connor Duffy, Andrea Erxleben, and William Jones
CrystEngComm (2015)
DOI: 10.1039/C5CE01644D

General:

This repository contains a subset of the raw data discussed in the above manuscript, in particular the optimised structures from the computational modelling, which could be used to reproduce the energetics and electronic-structure calculations in the paper, or as the basis for further calculations. Any data not available from this repository may be requested from the authors.

Labelling convention:

In line with the terminology used in the manuscript, the files in this archive are named according to the following compound-labelling scheme:

Label		Compound	
1	2-hydroxy-1,4-naphthaquinone (Lawsone)	
a	4,4'-bipyridine	
b	4-(2-pyridine-4-ethyl)pyridine	
c	1,3-di(4-pyridyl)propane	
d	2-hydroxy pyridine	
d2	Dimer of coformer d	
1a	Adduct formed between Lawsone (1) and coformer a in a 2:1 ratio	
1b	Adduct formed between Lawsone (1) and coformer b in a 2:1 ratio	
1c	Adduct formed between Lawsone (1) and coformer c in a 2:1 ratio	
1d	Adduct formed between Lawsone (1) and coformer d in a 1:1 ratio (or, equivalently, between 1 and d2 in a 2:1 ratio)	

Available data:

This archive contains the optimised structural models prepared as part of the computational modelling described in the manuscript.

The dataset contains the following:
1.	Optimised gas-phase models of Lawsone (1) and the four coformers (a-d), the dimer of coformer d, and the H-bonded adducts of Lawsone with the coformers.
2.	Optimised crystal structures of the solid-state forms of 1a-1d.

The structures are in the VASP POSCAR format (http://cms.mpi.univie.ac.at/vasp/guide/node59.html, last checked 02/09/2015), and can be viewed using e.g. VESTA (http://jp-minerals.org/vesta/en/, last checked 02/09/2015).

For details of the technical parameters used in the calculations, refer to the manuscript.