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Improving Polymeric Structures with Hirshfeld Atom Refinement: A Study on MOFs and COFs.

Magdalena Woińska1, Anna Makal1, Paweł Grzymski-Ostręga1

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Summary
This summary is machine-generated.

Hirshfeld atom refinement (HAR) improves hydrogen atom positioning in crystals compared to the Independent Atom Model. This study assesses HAR

Keywords:
Hirshfeld atom refinementcovalent organic frameworkshydrogen atomsmetal organic frameworkspolymeric crystal structures

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Area of Science:

  • Materials Science
  • Crystallography
  • Chemistry

Background:

  • Metal-organic frameworks (MOFs) and covalent organic frameworks (COFs) are crystalline materials.
  • Single-crystal X-ray diffraction is a key analysis technique for these materials.
  • Hirshfeld atom refinement (HAR) excels at determining hydrogen atom positions in molecular crystals, surpassing the Independent Atom Model (IAM).

Purpose of the Study:

  • To investigate the application of Hirshfeld atom refinement (HAR) to polymeric crystalline compounds like MOFs and COFs.
  • To extensively assess two HAR implementations for hydrogen atom positioning and refinement statistics.
  • To evaluate HAR performance across varying X-ray data quality for MOFs, COFs, and coordination polymers.

Main Methods:

  • Collected and analyzed X-ray diffraction data sets for 20 MOFs, COFs, and other coordination polymers.
  • Applied two distinct implementations of Hirshfeld atom refinement (HAR).
  • Compared HAR results against the Independent Atom Model (IAM) for hydrogen atom determination.

Main Results:

  • Evaluated the accuracy of hydrogen atom positions determined by HAR in MOFs and COFs.
  • Assessed refinement statistics (e.g., R-factors, goodness-of-fit) for HAR versus IAM.
  • Investigated the influence of X-ray data quality on HAR performance.

Conclusions:

  • HAR demonstrates significant potential for improving hydrogen atom localization in MOFs and COFs.
  • The study provides a comprehensive assessment of HAR's utility in crystalline coordination polymers.
  • Findings guide the optimal application of HAR for advanced structural analysis of framework materials.