On the accuracy and precision of X-ray and neutron diffraction results as a function of resolution and the electron density model

On the accuracy and precision of X-ray and neutron diffraction results as a function of resolution and the electron density model

X-ray diffraction is the main source of three-dimensional structural information. In total, more than 1.5 million crystal structures have been refined and deposited in structural databanks (PDB, CSD and ICSD) to date. Almost 99.7% of them were obtained by approximating atoms as spheres within the in...

Full description

Bibliographic Details
Main Authors: W. Fabiola Sanjuan-Szklarz, Magdalena Woińska, Sławomir Domagała, Paulina M. Dominiak, Simon Grabowsky, Dylan Jayatilaka, Matthias Gutmann, Krzysztof Woźniak
Format: Article
Language:English
Published: International Union of Crystallography 2020-09-01
Series:IUCrJ
Subjects:
hirshfeld atom refinement
multipole model
transferable aspherical atom model
aspherical models
Online Access:http://scripts.iucr.org/cgi-bin/paper?S2052252520010441

Internet

http://scripts.iucr.org/cgi-bin/paper?S2052252520010441

Similar Items