DSR: enhanced modelling and refinement of disordered structures with SHELXL

Area of Science:

• Crystallography
• Materials Science
• Computational Chemistry

Background:

• Disordered crystal structures present a significant challenge in single-crystal structure refinement.
• Accurate modeling of disorder is crucial for understanding material properties and chemical behavior.

Purpose of the Study:

• To describe a novel computer program for semi-automatic modeling of disordered moieties within crystal structures.
• To enhance the efficiency of crystal structure refinement, particularly for disordered systems.

Main Methods:

• Development of a computer program integrating a database of molecular fragments and stereochemical restraints.
• Implementation of a placement procedure for positioning molecular fragments within the unit cell.
• Utilizing the SHELXL software environment for structure refinement.

Main Results:

• The program facilitates semi-automatic modeling of disordered moieties in crystal structures.
• It incorporates a database of molecular fragments and associated stereochemical restraints.
• A placement procedure is included for fragment positioning within the unit cell.

Conclusions:

• The developed program effectively addresses the challenge of describing disorder in crystal structures.
• This computational tool can significantly expedite the model building process for both disordered and well-ordered crystal structures.
• The program offers a valuable advancement for crystallographic structure refinement.