Explanations of structure for data files
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Files included in zip:

(1)  CASTEP/
(2)  DurhamSSNMRservice/
(3)  SSNMR/
  

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(1) - CASTEP/
This directory contains 5 subdirectories containing the input files (.cell and .param) for energy calculations, geometry optimisation and NMR calculations in CASTEP, as well as the outputs of the geometry optimisations in .cif format and of the NMR calculations in .magres format.
Additionally, the spreadsheet used to calculate the coordinates of H atoms to map the PE well for model 1 and model 2 is included.

HBondPEmodel1/
HBondPEmodel2/
Model1/
Model2/
XRD/
HBOND.xls		

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(2) - DurhamSSNMRservice/
This directory contains 3 subdirectories, each containing the unprocessed raw data (Varian format) from 13C experiments shown in Fig. 6 of the paper.

ire_20131203_01-naproxen/
ire_20131209_02-physicalmix/
ire_20131209_03-cocrystal/

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(3) - SSNMR/
This directory contains 7 subdirectories, each containing the unprocessed raw data (Bruker format) from 13C and 1H experiments (fid for 1D, ser for 2D).

1/	13C CPTOSS
5/	1H-13C HETCOR long contact time, short recycle delay
6/	1H-13C HETCOR short contact time
7/	13C CPTOSS-NQS
11/	1H
13/	1H-1H DQ-SQ
17/	1H-13C HETCOR long contact time, long recycle delay

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In case of problems, contact Paul Hodgkinson at paul.hodgkinson@durham.ac.uk