A quantum crystallographic protocol for general use.

Area of Science:

• Crystallography
• Quantum Chemistry
• Materials Science

Background:

• Quantum crystallography offers precise molecular and crystal structure determination.
• It provides complete electronic structure information, comparable to neutron diffraction.
• The accessibility and ease of use for routine applications are under evaluation.

Purpose of the Study:

• To assess the maturity and usability of quantum crystallography for standard X-ray diffraction data.
• To develop a step-by-step protocol for reproducible quantum crystallographic refinement.
• To demonstrate the application of quantum crystallography on the YLID test crystal.

Main Methods:

• Utilizing the YLID test crystal, a common standard in X-ray diffractometry.
• Applying quantum crystallographic refinement to routine, low-resolution, and room-temperature X-ray data.
• Developing and detailing a standardized quantum crystallographic protocol.

Main Results:

• Quantum crystallographic refinement yields results as accurate and precise as neutron diffraction.
• The study demonstrates that routine X-ray measurements can be refined using quantum crystallography.
• A user-friendly and reproducible protocol for quantum crystallographic refinement has been established.

Conclusions:

• Quantum crystallography is a mature and accessible technique for enhancing X-ray crystal structure determination.
• The developed protocol simplifies the application of quantum crystallography for researchers.
• Repurposing existing YLID test data can significantly increase the dataset for method development.