Research Data Leeds Repository

Citation

Koniuch, Natalia, Pham, Sang, Danaie, Mohsen, Costa, Fanny, Aslam, Zabeada, Foster, Stephanie E., Blade, Helen, Hughes, Leslie, Hondow, Nicole, Drummond-Brydson, Rik, Collins, Sean M. and Brown, Andrew (2026) Dataset for 'In Situ Dynamics of the Microscopic Crystallographic Dehydration Pathway in Theophylline a Model Channel Hydrate'. University of Leeds. [Dataset] https://doi.org/10.5518/1946

Dataset description

This dataset contains low-dose scanning electron diffraction (SED) data collected during in situ vacuum and heating dehydration experiments on theophylline monohydrate. The data include diffraction patterns acquired from individual crystals to investigate changes in morphology, crystallographic phase and orientation during dehydration and transformation to anhydrous form II. Additional data include calibration datasets, transmission electron microscopy (TEM) images from initial in situ heating experiments, and experimental powder X-ray diffraction (pXRD) data with Rietveld refinement files for the P21/n and P21 structural models. The dataset supports the investigation of microscopic crystallographic pathways of dehydration in beam-sensitive molecular crystals.

Keywords:	In situ scanning electron diffraction, low-dose electron microscopy, phase transformation, dehydration, reconstructive topotactic phase nucleation and crystal growth, theophylline, channel hydrates, molecular crystals
Subjects:	F000 - Physical sciences > F100 - Chemistry > F130 - Structural chemistry > F131 - Crystallography F000 - Physical sciences > F200 - Materials science
Divisions:	Faculty of Engineering and Physical Sciences > School of Chemical and Process Engineering
Related resources:	Location Type https://doi.org/10.48550/arXiv.2606.12029 Publication
License:	Creative Commons Attribution 4.0 International (CC BY 4.0)
Date deposited:	19 Oct 2026 20:05
URI:	https://archive.researchdata.leeds.ac.uk/id/eprint/1649
Additional details Additional details Creators or authors: Creators ORCID Other ID Email Primary affiliation Primary affiliation ID Primary affiliation ID type Secondary affiliation Secondary affiliation ID Secondary affiliation ID type Koniuch, Natalia https://orcid.org/0009-0000-0972-9648 University of Leeds https://ror.org/024mrxd33 ror Pham, Sang https://orcid.org/0000-0002-7347-4317 University of Leeds https://ror.org/024mrxd33 ror Danaie, Mohsen https://orcid.org/0000-0002-9325-7571 Diamond Light Source https://ror.org/05etxs293 ror Costa, Fanny https://orcid.org/0000-0001-9368-5640 University of Leeds https://ror.org/024mrxd33 ror Aslam, Zabeada https://orcid.org/0000-0003-3647-8965 University of Leeds https://ror.org/024mrxd33 ror Foster, Stephanie E. https://orcid.org/0009-0001-0716-9218 University of Leeds https://ror.org/024mrxd33 ror Blade, Helen https://orcid.org/0000-0002-8898-4862 AstraZeneca https://ror.org/04r9x1a08 ror Hughes, Leslie https://orcid.org/0000-0002-9663-2314 AstraZeneca https://ror.org/04r9x1a08 ror Hondow, Nicole https://orcid.org/0000-0001-9368-2538 University of Leeds https://ror.org/024mrxd33 ror Drummond-Brydson, Rik https://orcid.org/0000-0003-2003-7612 University of Leeds https://ror.org/024mrxd33 ror Collins, Sean M. https://orcid.org/0000-0002-5151-6360 Imperial College London https://ror.org/041kmwe10 ror University of Leeds https://ror.org/024mrxd33 ror Brown, Andrew https://orcid.org/0000-0001-9692-2154 University of Leeds https://ror.org/024mrxd33 ror Type of data: Dataset Research funders: iCASE studentship (AstraZeneca Ltd and the EPSRC); the EPSRC, Diamond Light Source - Rutherford Appleton Laboratory (UK), and the University of Leeds Grant numbers: 2182593; EP/X040992/1; MG28500; MG30057; and MG39047 Publication date: 2026 Resource language: English Metadata language: English Publisher: University of Leeds Contact email: N.A.Koniuch@leeds.ac.uk Last Modified: 20 Oct 2026 14:31

Files

Documentation

README_Koniuch_2026 [9kB] README_Koniuch_2026 [9kB] README_Koniuch_2026 [9kB] Security: Anyone File name: README_Koniuch_2026.txt Content type: Documentation Description: Documentation describing the deposited datasets, file structure, experimental procedures, acquisition conditions, data formats and analysis software. Mime-Type: text/plain License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 9kB

Data

SED in situ 1 - vacuum dehydration [6GB] SED in situ 1 - vacuum dehydration [6GB] SED in situ 1 - vacuum dehydration [6GB] Security: Anyone File name: SED_in_situ_1_vacuum_dehydration.zip Content type: Data Description: Raw SED datasets of theophylline monohydrate acquired during in situ vacuum dehydration experiments at room temperature, including measurements collected immediately after loading and after approximately 17 h under vacuum, together with calibration data. Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 6GB

SED in situ 2 - heating dehydration [5GB] SED in situ 2 - heating dehydration [5GB] SED in situ 2 - heating dehydration [5GB] Security: Anyone File name: SED_in_situ_2_heating_dehydration.zip Content type: Data Description: Raw SED datasets of theophylline monohydrate acquired during in situ thermal dehydration experiments, including measurements at room temperature and during heating to 65, 85 and 100 °C, together with calibration data. Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 5GB

TEM in situ heating [935MB] TEM in situ heating [935MB] TEM in situ heating [935MB] Security: Anyone File name: TEM_in_situ_heating.zip Content type: Data Description: Bright-field TEM images and selected-area electron diffraction (SAED) patterns acquired during initial in situ heating experiments on theophylline monohydrate at different temperatures. Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 935MB

pXRD [197kB] pXRD [197kB] pXRD [197kB] Security: Anyone File name: pXRD.zip Content type: Data Description: Experimental powder X-ray diffraction (pXRD) data of theophylline monohydrate and Rietveld refinement files for the P21/n and P21 structural models, generated using TOPAS Academic v.7. Mime-Type: application/zip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 197kB