Related Experiment Video
Updated: Apr 24, 2026

Contrast-Matching Detergent in Small-Angle Neutron Scattering Experiments for Membrane Protein Structural Analysis and Ab Initio Modeling
Published on: October 21, 2018
Some more space-group corrections.
Lawrence M Henling1, Richard E Marsh1
1Beckman Institute, California Institute of Technology, Caltech 139-74, Pasadena, CA 91125, USA.
Researchers found 156 crystal structures with incorrect space groups in the Cambridge Structural Database (CSD). These crystal structure entries have been revised with corrected space groups and updated coordinates.
Area of Science:
- Crystallography
- Materials Science
- Chemical Databases
Background:
- The Cambridge Structural Database (CSD) is a comprehensive repository of small-molecule crystal structures.
- Accurate space group assignment is fundamental for understanding crystal symmetry and properties.
- Ensuring data integrity in crystallographic databases is crucial for scientific reproducibility.
Purpose of the Study:
- To identify and correct crystal structures with misassigned space groups in recent CSD releases.
- To improve the accuracy and reliability of crystallographic data.
- To provide revised structural information for the scientific community.
Main Methods:
- Systematic survey of approximately 100,000 entries in recent Cambridge Structural Database releases.
- Analysis of crystallographic data to identify potential space group errors.
- Revision of space group assignments and generation of updated Crystallographic Information Files (CIFs).
Main Results:
- Identification of 156 crystal structures with inappropriate space group assignments.
- Successful revision of space groups for these entries.
- Preparation of CIF files containing corrected coordinates and explanatory comments.
Conclusions:
- A significant number of crystal structures in the CSD required space group correction.
- The revisions enhance the quality and usability of the Cambridge Structural Database.
- Accurate crystallographic data is essential for advancing chemical and materials science research.
More Related Videos
06:57Theoretical Calculation and Experimental Verification for Dislocation Reduction in Germanium Epitaxial Layers with Semicylindrical Voids on Silicon
Published on: July 17, 2020
08:18High-Accuracy Correction of 3D Chromatic Shifts in the Age of Super-Resolution Biological Imaging Using Chromagnon
Published on: June 16, 2020
Related Concept Videos
Distance Corrections
Crystallographic Point Groups
In- and Out-Groups
Group Polarization
Dimensionless Groups in Fluid Mechanics
Thermal Sigmatropic Reactions: Overview
Sigmatropic shifts are classified based on an order term [i, j ], where i and j indicate the number of atoms across which each end of the σ bond migrates. Below are examples of a [3,3] sigmatropic shift in...