3DED/MicroED datasets
Published June 18, 2025 | Version v1
Dataset Open

3D ED raw data for "When Reality Defies Prediction: Polymorphism, Twinning, and Accordion Crystals"

Authors/Creators

  • 1. ROR icon University of Southampton
  • 2. ROR icon Durham University

Description

3D ED data for the crystal structure in the title publication  (https://www.doi.org/10.1021/jacs.5c22213). Data were collected using continuous rotation in selected area mode. The table below summarizes generic data collection parameters for the data collection.

 

Collection site University of Southampton, NCS/NEDF
Sample label(s) 2024NCS0773
Crystal structure deposit CSD 2465455
   
Instrumental  
Instrument Rigaku XtaLAB Synergy-ED, electron diffractometer
Radiation source LaB6
Accelerating voltage [kV] 200
Wavelength [Å] 0.0251
Probe type Parallel beam (SAED)
Beam convergence Parallel beam
Detector Rigaku HyPix-ED, hybrid pixel array detector
Number of pixels in the image 775 x 385
Pixel size [µm] 100
Hardware binning 1
   
Sample description  
Name DBS-CONHNH2
Chemical composition C22H27N4O8.5
Sample source Synthesis
Grid laceycarbon coated copper grid, 200 mesh (Agar Scientific)
Sample preparation Sample ground between glass slides, grid dabbed, cryo transfer @ 175 K
Sample holder GATAN Elsa cryo-transfer holder 698
   
Experimental  
Data type Electron diffraction data - 3D ED
Data collection method Continuous rotation  - cRED
Collection temperature [K] 175
   
Software  
Software used for the data collection CrysAlisPro 1.171.44.78a
Software used for processing CrysAlisPro 1.171.44.79a
   
Files and data formats  
Image folders ./frames/xxx.rodhypix
./frames/TIFF/xxx.tiff
Image format .rodhypix
.tiff (converted with CrysAlisPro)
Additional files

 

CrysAlisPro files:

./expinfo/
./expinfo/exp_XXXX_datacoll.ini

./plots_dc
.plots_dc/exp_XXX_hypix.dat
.plots_dc/exp_XXX_Jeol_MicroED.dat
.plots_dc/exp_XXX_primarybeam.dat
.plots_dc/exp_XXX_primarybeam_0.jpg

./CrysalisExpSettings.ini
./exp_XXX.par
./exp_XXX.run
./new.ccd

 

Grain snapshots files:

./exp_XXXX_microed_grain_snapshot.rodhypix
./exp_XXXX_microed_grain_snapshot.tiff

Files

CCDC2465455-2024NCS0773.zip

Files (292.7 MB)

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md5:01b1cf205a13dc696ac3c864b0a1d93c
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Additional details

Funding

Engineering and Physical Sciences Research Council
A National Electron Diffraction Facility for Nanomaterial Structural Studies EP/X014444/1
Engineering and Physical Sciences Research Council
A National Electron Diffraction Facility for Nanomaterial Structural Studies EP/X014606/1