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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...

$X-ray Diffraction of Biological Samples$ 01:10

X-ray Diffraction of Biological Samples

X-ray diffraction or XRD is an analytical tool that utilizes X-rays to study ordered structures such as crystalline organic and inorganic samples, polycrystalline materials, proteins, carbohydrates, and drugs.
According to Bragg's law, when X-rays strike the sample positioned on a stage, the rays are scattered by the electron clouds around the sample atoms. The X-ray diffraction or scattering is caused by constructive interference of the X-ray waves that reflect off the internal...

X-ray Crystallography

X-ray Crystallography

The size of the unit cell and the arrangement of atoms in a crystal may be determined from measurements of the diffraction of X-rays by the crystal, termed X-ray crystallography.
Diffraction
Diffraction is the change in the direction of travel experienced by an electromagnetic wave when it encounters a physical barrier whose dimensions are comparable to those of the wavelength of the light. X-rays are electromagnetic radiation with wavelengths about as long as the distance between neighboring...

Crystallographic Point Groups

Crystallographic Point Groups

Crystallographic point groups represent the various symmetry operations that can occur within crystals. They are unique in that at least one point will always remain unchanged during these actions. For instance, consider the triclinic system. This system, devoid of any axis or plane of symmetry, aligns with the C1 and Ci point groups.where Cᵢ is characterized solely by a center of inversion.Contrastingly, the monoclinic system introduces an element of symmetry. This system with one plane...

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Related Experiment Video

Updated: Mar 12, 2026

$Microcrystallography of Protein Crystals and In Cellulo Diffraction$

Microcrystallography of Protein Crystals and In Cellulo Diffraction

Published on: July 21, 2017

Evaluation of Crystallographic Data with the Program DIAMOND.

Günter Bergerhoff¹, Michael Berndt¹, Klaus Brandenburg¹

¹Institute for Inorganic Chemistry, University of Bonn, D - 53121 Bonn, Germany.

Journal of Research of the National Institute of Standards and Technology

|January 1, 1996

Summary

This summary is machine-generated.

DIAMOND is a new crystal structure information system for PCs. It effectively manages crystallographic databases, aiding in structural analysis and data evaluation.

Keywords:

crystal structure database molecular graphics

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Area of Science:

Crystallography
Materials Science
Chemistry

Background:

Crystallographic data management is essential for structural analysis.
Existing systems may have limitations in handling diverse database formats.
Efficient visualization tools are crucial for interpreting complex crystal structures.

Purpose of the Study:

Introduce the DIAMOND crystal structure information system.
Highlight its capabilities in managing various crystallographic databases.
Demonstrate its utility as a tool for structural relationship analysis and data evaluation.

Main Methods:

Development of a new software system named DIAMOND.
Implementation of support for multiple crystallographic file formats, including SHELX and Chemical Information Files (CIFs).
Leveraging advanced graphics capabilities for data visualization.

Main Results:

DIAMOND successfully handles diverse crystallographic databases on personal computers.
The system's graphics capabilities facilitate the identification of structural relationships.
DIAMOND proves effective for the comprehensive evaluation of crystallographic data.

Conclusions:

DIAMOND represents a significant advancement in crystallographic data management.
Its user-friendly interface and powerful visualization tools enhance structural analysis.
The system is a valuable asset for researchers in crystallography and related fields.