3D ED raw data for "Elucidating the sodium insertion mechanism of an organic electrode material for sodium-ion batteries"

3D ED data for the crystal structure in the title publication (https://doi.org/10.31635/ccschem.025.202507155). Data were collected using continuous rotation in selected area mode. The table below summarizes generic data collection parameters for the data collection.

 General

Collection site
University of Southampton, NCS/NEDF

Sample label(s)
2024NCS0111

Crystal structure deposit
CSD 2415735

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
Hybrid Pixel Array Detector

Number of pixels
775 × 385

Pixel size [µm]
100

Hardware binning
1

Experimental

Data type
electron diffraction data - 3D ED

Data collection method
continuous rotation electron diffraction

Collection temperature [K]
175(5)

Sample description

Name
Na2_26NDC

Chemical composition
C12 H6 Na2 O4

Sample source
synthesis

Grid
lacey carbon coated copper grid, 200 mesh (Agar Scientific, UK)

Sample preparation
sample gently ground between glass slides, grid dabbed, cryo-transfer at 175(5) K

Sample holder
GATAN Elsa cryo-transfer holder 698

Software & Files

Software for data collection
CrysAlisPro system (CCD 43.107a 64-bit (release 07-02-2024))

Software for data processing
CrysAlisPro 1.171.44.82a (Rigaku OD, 2024)

Diffraction frame folders
./frames/xxx.rodhypix./frames/TIFF/xxx.tiff

Diffraction frame file 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./exp_XXX_videosetup.ini./new.ccd