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$Microfluidic Chips for In Situ Crystal X-ray Diffraction and In Situ Dynamic Light Scattering for Serial Crystallography$

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Three-dimensional rotation electron diffraction: software RED for automated data collection and data processing.

Wei Wan¹, Junliang Sun, Jie Su

¹Inorganic and Structural Chemistry and Berzelii Centre EXSELENT on Porous Materials, Department of Materials and Environmental Chemistry, Stockholm University, Arrhenius Laboratory, Stockholm SE-106 91, Sweden.

Journal of Applied Crystallography

|November 28, 2013

Summary

This summary is machine-generated.

A new software package automates rotation electron diffraction (RED) data collection and processing. This enables efficient determination of crystal structures, as demonstrated by solving the silicalite-1 structure from RED data.

Keywords:

computer programs electron diffraction electron diffraction tomography rotation electron diffraction structure analysis three-dimensional electron diffraction

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Area of Science:

Crystallography
Materials Science
Data Science

Background:

Automated data collection and processing are crucial for efficient crystallographic studies.
Rotation electron diffraction (RED) offers a powerful method for determining crystal structures, especially for small crystals.

Purpose of the Study:

To describe the implementation of a computer program package for automated RED data collection and processing.
To demonstrate the utility of the software for structure determination.

Main Methods:

Development of two programs: RED data collection and RED data processing.
The data collection program utilizes combined electron beam and goniometer tilts for fine relative tilt control.
The data processing program includes frame correction, spot identification, unit-cell determination, and 3D reciprocal lattice visualization.

Main Results:

The software package successfully automates the collection and processing of RED data.
Unit-cell parameters were determined, reflections indexed, and hkl indices with intensities were output.
The structure of calcined silicalite-1 was solved from RED data using routine direct methods.

Conclusions:

The developed RED software package streamlines the crystallographic structure determination process.
This automation facilitates more accessible and efficient analysis of RED data.
The software is effective for solving complex crystal structures from experimental diffraction data.