Data for "Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics"

Raw data to accompany the paper "Sulfamerazine: Understanding the influence of slip-planes in the polymorphic phase transformation through X-ray crystallographic studies and ab initio lattice dynamics".

Subjects:
Chemical measurement
Chemical synthesis
Materials sciences
Tools, technologies and methods

Cite this dataset as:
Skelton, J., 2015. Data for "Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics". Bath: University of Bath Research Data Archive. Available from: https://doi.org/10.15125/BATH-00136.

Export

[QR code for this page]

Data

Form-I_PBE-D2_EoS.tar.gz
application/x-gzip (46kB)
Creative Commons: Attribution 4.0

Form-I_PBE-D2 … Relaxed.vasp
text/plain (16kB)
Creative Commons: Attribution 4.0

Form-I_PBEsol_Relaxed.vasp
text/plain (17kB)
Creative Commons: Attribution 4.0

Form-I_PBE_Relaxed.vasp
text/plain (16kB)
Creative Commons: Attribution 4.0

Form-I_PBE-D2_Veq-Relaxed.vasp
text/plain (26kB)
Creative Commons: Attribution 4.0

Form-I_PBE-D2 … Phonon.tar.gz
application/x-gzip (8MB)
Creative Commons: Attribution 4.0

Form-I_PBEsol … Relaxed.vasp
text/plain (16kB)
Creative Commons: Attribution 4.0

Form-I_PBE-D2_Relaxed.vasp
text/plain (16kB)
Creative Commons: Attribution 4.0

Form-I_PBEsol … Phonon.tar.gz
application/x-gzip (2MB)
Creative Commons: Attribution 4.0

Form-I_PBE-D2 … Phonon.tar.gz
application/x-gzip (2MB)
Creative Commons: Attribution 4.0

Form-I_PBE_Relaxed_Phonon.tar.gz
application/x-gzip (2MB)
Creative Commons: Attribution 4.0

Form-I_PBE … eFollow-Relaxed.vasp
text/plain (16kB)
Creative Commons: Attribution 4.0

Form-II_PBE-D2_EoS.tar.gz
application/x-gzip (34kB)
Creative Commons: Attribution 4.0

Form-II_PBE-D2 … Relaxed.vasp
text/plain (16kB)
Creative Commons: Attribution 4.0

Form-II_PBE-D2_Relaxed.vasp
text/plain (17kB)
Creative Commons: Attribution 4.0

Form-II_PBE_Relaxed.vasp
text/plain (17kB)
Creative Commons: Attribution 4.0

Form-II_PBE_Relaxed_Phonon.tar.gz
application/x-gzip (1MB)
Creative Commons: Attribution 4.0

Form-II_PBEsol … Relaxed.vasp
text/plain (16kB)
Creative Commons: Attribution 4.0

Form-II_PBE … Follow-Relaxed.vasp
text/plain (16kB)
Creative Commons: Attribution 4.0

Form-II_PBE-D2 … Phonon.tar.gz
application/x-gzip (1MB)
Creative Commons: Attribution 4.0

Form-II_PBEsol … Phonon.tar.gz
application/x-gzip (1MB)
Creative Commons: Attribution 4.0

Form-II_PBE-D2 … Phonon.tar.gz
application/x-gzip (8MB)
Creative Commons: Attribution 4.0

Form-II_PBE-D2 … Relaxed.vasp
text/plain (26kB)
Creative Commons: Attribution 4.0

Form-II_PBEsol_Relaxed.vasp
text/plain (17kB)
Creative Commons: Attribution 4.0

Form-III_PBEsol … Relaxed.vasp
text/plain (8kB)
Creative Commons: Attribution 4.0

Form-III_PBE-D2_Relaxed.vasp
text/plain (8kB)
Creative Commons: Attribution 4.0

Form-III_PBE-D2 … Relaxed.vasp
text/plain (8kB)
Creative Commons: Attribution 4.0

Form-III_PBE_ModeFollow-Relaxed.vasp
text/plain (8kB)
Creative Commons: Attribution 4.0

Form-III_PBE-D2 … Phonon.tar.gz
application/x-gzip (609kB)
Creative Commons: Attribution 4.0

Form-III_PBE-D2 … Phonon.tar.gz
application/x-gzip (2MB)
Creative Commons: Attribution 4.0

Form-III_PBE_Relaxed.vasp
text/plain (8kB)
Creative Commons: Attribution 4.0

Form-III_PBE-D2 … Relaxed.vasp
text/plain (13kB)
Creative Commons: Attribution 4.0

Form-III_PBEsol_Relaxed.vasp
text/plain (8kB)
Creative Commons: Attribution 4.0

Form-III_PBE … Phonon.tar.gz
application/x-gzip (614kB)
Creative Commons: Attribution 4.0

Form-III_PBE-D2_EoS.tar.gz
application/x-gzip (25kB)
Creative Commons: Attribution 4.0

Form-III_PBEsol … Phonon.tar.gz
application/x-gzip (615kB)
Creative Commons: Attribution 4.0

Synchrotron_Form-I_190K.cif
text/plain (402kB)
Creative Commons: Attribution 4.0

Synchrotron_Form-I_260K.cif
text/plain (777kB)
Creative Commons: Attribution 4.0

InHouse_Form-I_175K.cif
text/plain (290kB)
Creative Commons: Attribution 4.0

Synchrotron_Form-I_180K.cif
text/plain (763kB)
Creative Commons: Attribution 4.0

Synchrotron_Form-I_290K.cif
text/plain (780kB)
Creative Commons: Attribution 4.0

Synchrotron_Form-I_150K.cif
text/plain (762kB)
Creative Commons: Attribution 4.0

Synchrotron_Form-I_250K.cif
text/plain (775kB)
Creative Commons: Attribution 4.0

InHouse_Form-I_150K.cif
text/plain (20kB)
Creative Commons: Attribution 4.0

Synchrotron_Form-I_200K.cif
text/plain (766kB)
Creative Commons: Attribution 4.0

Synchrotron_Form-I_300K.cif
text/plain (780kB)
Creative Commons: Attribution 4.0

InHouse_Form-I_250K.cif
text/plain (299kB)
Creative Commons: Attribution 4.0

Synchrotron_Form-I_170K.cif
text/plain (763kB)
Creative Commons: Attribution 4.0

Synchrotron_Form-I_160K.cif
text/plain (764kB)
Creative Commons: Attribution 4.0

Synchrotron_Form-I_270K.cif
text/plain (779kB)
Creative Commons: Attribution 4.0

Synchrotron_Form-I_240K.cif
text/plain (773kB)
Creative Commons: Attribution 4.0

InHouse_Form-I_RT.cif
text/plain (279kB)
Creative Commons: Attribution 4.0

InHouse_Form-I_200K.cif
text/plain (282kB)
Creative Commons: Attribution 4.0

Synchrotron_Form-I_280K.cif
text/plain (781kB)
Creative Commons: Attribution 4.0

Synchrotron_Form-I_230K.cif
text/plain (772kB)
Creative Commons: Attribution 4.0

Synchrotron_Form-I_220K.cif
text/plain (772kB)
Creative Commons: Attribution 4.0

Synchrotron_Form-I_210K.cif
text/plain (410kB)
Creative Commons: Attribution 4.0

InHouse_Form-II_230K.cif
text/plain (259kB)
Creative Commons: Attribution 4.0

Synchrotron_Form-II_150K.cif
text/plain (15kB)
Creative Commons: Attribution 4.0

Synchrotron_Form-II_260K.cif
text/plain (724kB)
Creative Commons: Attribution 4.0

InHouse_Form-II_260K.cif
text/plain (259kB)
Creative Commons: Attribution 4.0

InHouse_Form-II_200K.cif
text/plain (726kB)
Creative Commons: Attribution 4.0

Synchrotron_Form-II_230K.cif
text/plain (315kB)
Creative Commons: Attribution 4.0

Synchrotron_Form-II_270K.cif
text/plain (316kB)
Creative Commons: Attribution 4.0

Synchrotron_Form-II_185K.cif
text/plain (15kB)
Creative Commons: Attribution 4.0

Synchrotron_Form-II_220K.cif
text/plain (719kB)
Creative Commons: Attribution 4.0

Synchrotron_Form-II_300K.cif
text/plain (720kB)
Creative Commons: Attribution 4.0

InHouse_Form-II_RT.cif
text/plain (712kB)
Creative Commons: Attribution 4.0

Synchrotron_Form-II_160K.cif
text/plain (709kB)
Creative Commons: Attribution 4.0

Synchrotron_Form-II_250K.cif
text/plain (316kB)
Creative Commons: Attribution 4.0

Synchrotron_Form-II_290K.cif
text/plain (341kB)
Creative Commons: Attribution 4.0

Synchrotron_Form-II_170K.cif
text/plain (15kB)
Creative Commons: Attribution 4.0

Synchrotron_Form-II_280K.cif
text/plain (721kB)
Creative Commons: Attribution 4.0

Synchrotron_Form-II_240K.cif
text/plain (721kB)
Creative Commons: Attribution 4.0

Synchrotron_Form-II_190K.cif
text/plain (15kB)
Creative Commons: Attribution 4.0

Synchrotron_Form-II_210K.cif
text/plain (15kB)
Creative Commons: Attribution 4.0

InHouse_Form-II_175K.cif
text/plain (682kB)
Creative Commons: Attribution 4.0

InHouse_Form-II_185K.cif
text/plain (265kB)
Creative Commons: Attribution 4.0

Synchrotron_Form-II_180K.cif
text/plain (711kB)
Creative Commons: Attribution 4.0

InHouse_Form-II_150K.cif
text/plain (663kB)
Creative Commons: Attribution 4.0

Synchrotron_Form-II_195K.cif
text/plain (15kB)
Creative Commons: Attribution 4.0

Synchrotron_Form-II_200K.cif
text/plain (15kB)
Creative Commons: Attribution 4.0

Creators

Jonathan Skelton
University of Bath

0000-0002-0395-1202

Contributors

Anuradha Pallipurath
Data Collector
University of Bath

0000-0002-9778-5160

Mark Warren
Data Collector

0000-0003-1326-0744

Naghmeh Kamali
Data Collector

0000-0002-0495-7550

Patrick McArdle
Data Collector

Andrea Erxleben
Project Leader

0000-0002-7309-8972

University of Bath
Rights Holder

Documentation

Methodology link:

Pallipurath, A. R., Skelton, J. M., Warren, M. R., Kamali, N., McArdle, P., and Erxleben, A., 2015. Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics. Molecular Pharmaceutics, 12(10), 3735-3748. Available from: https://doi.org/10.1021/acs.molpharmaceut.5b00504.

Documentation Files

README.rtf
text/rtf (80kB)

Funders

Engineering and Physical Sciences Research Council
https://doi.org/10.13039/501100000266

Applying Long-Lived Metastable States in Switchable Functionality via Kinetic Control of Molecular Assembly - a Programme in Functional Materials
EP/K004956/1

Science Foundation Ireland
https://doi.org/10.13039/501100001602

SRC SSPS: Solid State Pharmaceuticals Cluster (SSPC)
07/SRC/B1158

Publication details

Publication date: 2015
by: University of Bath

Version: 1

DOI: https://doi.org/10.15125/BATH-00136

URL for this record: https://researchdata.bath.ac.uk/id/eprint/136

Related papers and books

Pallipurath, A. R., Skelton, J. M., Warren, M. R., Kamali, N., McArdle, P., and Erxleben, A., 2015. Sulfamerazine: Understanding the Influence of Slip Planes in the Polymorphic Phase Transformation through X-Ray Crystallographic Studies and ab Initio Lattice Dynamics. Molecular Pharmaceutics, 12(10), 3735-3748. Available from: https://doi.org/10.1021/acs.molpharmaceut.5b00504.

Contact information

Please contact the Research Data Service in the first instance for all matters concerning this item.

Contact person: Jonathan Skelton

Departments:

Faculty of Science
Chemistry

University of Bath Research Data Archive is powered by EPrints 3.4 which is developed by the School of Electronics and Computer Science at the University of Southampton. About EPrints | Accessibility