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Determination of Crystal Structures

Determination of Crystal Structures

In the late 1800s, the revelation that light extended beyond visible wavelengths led to the discovery of X-rays by Wilhelm Roentgen. Recognized as high-energy electromagnetic radiation with short wavelengths, X-rays prompted exploration into their interaction with crystals. Max von Laue proposed in 1912 that the periodic arrangement of atoms, ions, or molecules in crystals would cause them to diffract X-rays, a hypothesis confirmed through experiments with copper sulfate and zinc sulfide...

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Related Experiment Video

Updated: Apr 18, 2026

$High Pressure Single Crystal Diffraction at PX^2$

High Pressure Single Crystal Diffraction at PX^2

Published on: January 16, 2017

Crystal structure refinement with SHELXL.

George M Sheldrick¹

¹Department of Structural Chemistry, Georg-August Universität Göttingen, Tammannstraße 4, Göttingen 37077, Germany.

Acta Crystallographica. Section C, Structural Chemistry

|January 9, 2015

Summary

This summary is machine-generated.

The SHELXL crystal structure refinement program now integrates seamlessly with the Crystallographic Information Framework (CIF) format. This simplifies archiving and enables advanced refinements, including neutron diffraction and disordered structures.

Keywords:

SHELXL SHREDCIF X-ray and neutron diffraction crystal structure refinement

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Last Updated: Apr 18, 2026

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Published on: January 16, 2017

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Area of Science:

Crystallography
Materials Science
Structural Chemistry

Background:

The Crystallographic Information Framework (CIF) is crucial for validating and archiving crystal structures.
The SHELXL program is a widely used tool for crystal structure refinement.

Purpose of the Study:

To detail recent advancements in the SHELXL crystal structure refinement program.
To highlight the integration of SHELXL with the CIF format for streamlined data management.
To showcase new functionalities enhancing the program's capabilities.

Main Methods:

Integration of SHELXL with the CIF format, allowing a single file archive.
Development of the SHREDCIF program to extract necessary files (.hkl, .ins) from CIF.
Implementation of new algorithms for advanced refinement techniques.

Main Results:

A single CIF file now suffices for complete crystal structure archiving with embedded SHELXL instructions.
Recent SHELXL updates support neutron diffraction data, H atom treatment, and absolute structure determination.
The program now effectively refines twinned, disordered structures, and partial structure factors.

Conclusions:

SHELXL's latest version offers enhanced capabilities for crystal structure analysis.
The integration with CIF simplifies data archiving and accessibility.
SHELXL is freely available for academic use across multiple operating systems and processor architectures.