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...

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Detalhes bibliográficos

Principais autores:	W. Fabiola Sanjuan-Szklarz, Magdalena Woińska, Sławomir Domagała, Paulina M. Dominiak, Simon Grabowsky, Dylan Jayatilaka, Matthias Gutmann, Krzysztof Woźniak
Formato:	Artigo
Idioma:	Inglês
Publicado em:	International Union of Crystallography 2020-09-01
coleção:	IUCrJ
Assuntos:	hirshfeld atom refinement multipole model transferable aspherical atom model aspherical models
Acesso em linha:	http://scripts.iucr.org/cgi-bin/paper?S2052252520010441
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