Crystal_facet_identification

Published: 7 August 2025| Version 1 | DOI: 10.17632/rb7w2ws48r.1
Contributors:
,
,
,
,
, Anuradha Pallipurath

Description

This repository consists of raw data for the paper titled, " Determination of the crystallographic orientation of organic crystal facets with angle-resolved polarised Raman spectroscopy", including experimental and computational data. Experimental data consists of: Powder X-ray diffraction data in excel file from three facets of five crystals studied, Angle resolved polarised Raman spectra from three facets of five crystals studied, Normalised ARPRS and the data used for the construction of polar plots, and Interfacial angle measurements from three facets of five crystals studied. Computational data set consists of: * Optimised structure. * Phonopy input/output files from the Gamma-point phonon calculation. * Phonopy input/output files from the 2x2x2 phonopy calculation used to calculate the dispersion. * JSON file containing the Raman calculation. * DAT files with the calculated band intensities for the crystal rotation (using phonopy spectroscopy code - see data access statement is associated paper for details).

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Steps to reproduce

Steps to reproduce this data can be found in the paper titled, " Determination of the crystallographic orientation of organic crystal facets with angle-resolved polarised Raman spectroscopy".

Institutions

  • AstraZeneca UK Ltd
    Cambridgeshire, Cambridge
  • The University of Manchester
    Manchester, Manchester
  • University of Leeds
    West Yorkshire, Leeds

Categories

Crystallography, Lattice Dynamics, Drug, Powder X-Ray Diffraction, Phonon Density of State, Acetaminophen, Raman Microscopy

Funders

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