Accurate crystal structures and chemical properties from NoSpherA2

Area of Science:

• Chemistry
• Crystallography
• Materials Science

Background:

• The relationship between chemical structure and material properties is fundamental.
• X-ray crystallography is crucial for determining three-dimensional structures of chemical compounds.
• Older crystallographic software relied on simplifications, hindering accurate structure determination, especially for hydrogen atoms.

Purpose of the Study:

• To develop a robust and fast system for accurate chemical structure determination.
• To replace outdated assumptions in crystallography with modern chemical structure models.
• To demonstrate the impact of improved structure quality on chemical problem-solving.

Main Methods:

• Devised a system named NoSpherA2 (Non-Spherical Atoms in Olex2).
• Employed modern chemical structure models instead of historical simplifications.
• Refined structures against standard in-house diffraction data using widely available software and desktop computing power.

Main Results:

• Achieved correct structure determination, including hydrogen atoms, which was previously challenging.
• Demonstrated the system's effectiveness with five selected examples.
• Showcased the far-reaching effects of improved structure quality on chemical interpretations.

Conclusions:

• NoSpherA2 offers a significant advancement in determining accurate chemical structures.
• The system is accessible, requiring only standard software and computing power.
• Enhanced structure quality from NoSpherA2 facilitates better understanding and interpretation of chemical problems.