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Related Concept Videos

Determination of Crystal Structures01:29

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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Imperfections in Crystal Structure: Stoichiometric Point Defects01:26

Imperfections in Crystal Structure: Stoichiometric Point Defects

Schottky defects arise when some lattice points in a crystal, such as those in NaCl, remain unoccupied, creating lattice vacancies without disturbing the overall electrical neutrality of the crystal. This defect is common in ionic crystals where the positive and negative ions are similar in size, as seen in sodium chloride and cesium chloride. The presence of Schottky defects enables the crystal to conduct electricity to a small extent through an ionic mechanism. Electric fields cause nearby...
Unit Cells01:18

Unit Cells

A crystal's internal structure is an orderly array of atoms, ions, or molecules, and the details of this array significantly influence the solid's properties. In a crystal, periodically repeating 'structural motifs' - which could be atoms, molecules, or groups thereof - create a 'space lattice.' This is essentially a three-dimensional, infinite array of points, each surrounded by its neighbors in an identical way, forming the basic structure of the crystal.A 'unit cell' is a theoretical...
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Imperfections in Crystal Structure: Point, Line and Plane Defects

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Imperfections in Crystal Structure: Non-Stoichiometric Defects

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Updated: Jun 26, 2026

Microcrystallography of Protein Crystals and In Cellulo Diffraction
09:35

Microcrystallography of Protein Crystals and In Cellulo Diffraction

Published on: July 21, 2017

Structure validation in chemical crystallography.

Anthony L Spek1

  • 1Utrecht University, Bijvoet Center for Biomolecular Research, Utrecht, The Netherlands. a.l.spek@uu.nl

Acta Crystallographica. Section D, Biological Crystallography
|January 28, 2009
PubMed
Summary
This summary is machine-generated.

Automated structure validation in chemical crystallography, using the checkCIF/PLATON service, has improved the quality of published crystal structure analyses. This tool helps identify and correct errors, ensuring reliable scientific data.

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Fully Autonomous Characterization and Data Collection from Crystals of Biological Macromolecules
07:11

Fully Autonomous Characterization and Data Collection from Crystals of Biological Macromolecules

Published on: March 22, 2019

Area of Science:

  • Crystallography
  • Materials Science
  • Data Science

Background:

  • Chemical crystallography has seen a surge in crystal structure analyses.
  • Automated structure validation tools were developed to manage this data growth.
  • The checkCIF/PLATON service evolved into a user-friendly web-based IUCr service.

Purpose of the Study:

  • To report on the current status of automated structure validation in chemical crystallography.
  • To discuss potential future extensions of structure validation methodologies.

Main Methods:

  • Crystal structure determination results are submitted as CIF-formatted files.
  • Checking software analyzes CIF data for completeness, quality, and consistency.
  • The system identifies incomplete analysis, errors, and issues needing verification.

Main Results:

  • Automated validation has significantly reduced obvious errors in published structure reports.
  • The process generates a report listing ALERTS for correction or comment.
  • Refinement in incorrect space groups has been largely eliminated.

Conclusions:

  • Automated structure validation is a crucial tool in modern chemical crystallography.
  • The checkCIF/PLATON service has enhanced the reliability of published crystal structures.
  • Future developments aim to further refine and expand validation capabilities.