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A good-practice guide to solving and refining molecular organic crystal structures from laboratory powder X-ray

Elena Kabova1, Margarita Mersiyanova1, Kenneth Shankland1

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Summary

This study presents a reproducible real-space method for determining molecular organic crystal structures from polycrystalline samples. It combines DASH for global optimization and TOPAS for refinement, ensuring reliable results.

Keywords:
DASHTOPAS-Academiccrystal structure solution and refinementgood practicemolecular crystal structurespowder X-ray diffraction

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Area of Science:

  • Crystallography
  • Materials Science
  • Organic Chemistry

Background:

  • Determining molecular organic crystal structures from polycrystalline samples is challenging.
  • Existing methods may lack reproducibility and efficiency.
  • Standardized workflows are needed for reliable structure determination.

Purpose of the Study:

  • To present a practical real-space methodology for solving and refining molecular organic crystal structures.
  • To emphasize laboratory-to-laboratory reproducibility.
  • To address key challenges in crystal structure determination.

Main Methods:

  • Utilizes a standardized workflow for structure determination.
  • Employs the DASH software for efficient global optimization.
  • Leverages the TOPAS software for robust structure refinement.

Main Results:

  • A practical route from polycrystalline samples to refined crystal structures is outlined.
  • The methodology ensures efficient global optimization.
  • Robust refinement capabilities are demonstrated.

Conclusions:

  • The presented real-space methodology offers a reproducible approach to molecular organic crystal structure determination.
  • The combination of DASH and TOPAS provides a powerful tool for researchers.
  • This standardized workflow enhances reliability in the field.