Аннотация:
The modeling of experimental electron density in a twinned crystal of 1,10-phenanthroline hydrate within an invariom approach revealed its another advantage for charge density studies, which is assessing the reliability of chemically relevant information provided by a conventional multipole refinement against high-resolution X-ray diffraction data.
Образец цитирования:
Yu. V. Nelyubina, A. A. Korlyukov, K. A. Lyssenko, “Probing systematic errors in experimental charge density by multipole and invariom modeling: a twinned crystal of 1,10-phenanthroline hydrate”, Mendeleev Commun., 24:5 (2014), 286–289