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Avoiding problems with hydrogen misplacement in reporting crystal structures.

Ivan Bernal1, Steven F Watkins

  • 1Chemistry Department, Hunter College, City University of New York, New York, NY 10021, USA.

Acta Crystallographica. Section C, Crystal Structure Communications
|August 3, 2013
PubMed
Summary

Accurate hydrogen bonding models are crucial for understanding crystal structures. This study highlights issues in reported models and provides examples to improve crystallographic accuracy and data retrieval.

Keywords:
disorderhydrogen bondinghydrogen misplacementinformation retrieval

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Area of Science:

  • Crystallography
  • Supramolecular Chemistry
  • Materials Science

Background:

  • Intermolecular hydrogen bonding is fundamental to crystal structures, often forming complex supramolecular assemblies.
  • Positional disorder of hydrogen atoms is common in these assemblies due to space-group symmetry.
  • Incomplete or inaccurate hydrogen bonding models are frequently reported, despite advancements in diffraction technology.

Purpose of the Study:

  • To address the issue of inaccurate and incomplete hydrogen bonding models in published crystal structures.
  • To improve the accuracy and completeness of crystallographic models.
  • To enhance information retrieval through better search keys derived from accurate models.

Main Methods:

  • Analysis of published crystallographic structures with a focus on hydrogen bonding.
  • Identification of common errors in hydrogen atom positioning and donor-acceptor interactions.
  • Illustration of issues using three specific case studies.

Main Results:

  • Observed failures to identify all potential hydrogen bonding contacts.
  • Instances where hydrogen atom positions contradict chemical and physical principles.
  • Demonstration of how incomplete models can arise despite high-quality diffraction data.

Conclusions:

  • Accurate and complete characterization of hydrogen bonding is essential for reliable crystallographic data.
  • Improved hydrogen bonding models enhance the scientific value of crystal structure databases.
  • Addressing these issues will lead to more accurate scientific models and better data discoverability.