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Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods
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Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods

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A general method for searching for homometric structures.

Yihan Shen1, Yibin Jiang2, Jianhua Lin1

  • 1College of Chemistry and Molecular Engineering, Peking University, 292 Chengfu Rd, Beijing 100871, People's Republic of China.

Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
|February 7, 2022
PubMed
Summary
This summary is machine-generated.

Homometric structures, which have identical X-ray diffraction patterns, pose challenges in crystal structure determination. This study introduces an efficient method to find these ambiguous structures, revealing their frequent occurrence.

Keywords:
X-ray diffractioncrystal structurehomometric structurestructure determination

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Area of Science:

  • Crystallography and Materials Science
  • X-ray Diffraction Analysis

Background:

  • The phenomenon of homometry in X-ray diffraction, identified in the 1930s, highlights inherent ambiguities in determining crystal structures solely through diffraction techniques.
  • Despite its significance, research on homometric structures has been limited, with a lack of efficient methodologies for identifying them from known three-dimensional structures.

Purpose of the Study:

  • To develop an efficient computational method for generating sets of homometric structures corresponding to a known parent structure.
  • To investigate the prevalence of homometric structures within the Inorganic Crystal Structure Database (ICSD).

Main Methods:

  • A novel computational approach was devised to generate structures sharing identical interatomic distance distributions with a reference structure.
  • This method was systematically applied to analyze a significant number of entries within the Inorganic Crystal Structure Database (ICSD).

Main Results:

  • The application of the developed method successfully identified homometric structures for 37 previously reported structures in the ICSD.
  • Homometric structures were found to be common when initial crystal structure models are constructed using only heavy atoms.

Conclusions:

  • The study demonstrates a practical method for discovering homometric structures, addressing a long-standing gap in crystallographic analysis.
  • The frequent observation of homometric structures, particularly in heavy-atom models, necessitates increased caution during the interpretation of X-ray diffraction data.