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., 2014, Volume 24, Issue 5,Pages <nobr>286

This article is cited in 14 papers

Communications

Probing systematic errors in experimental charge density by multipole and invariom modeling: a twinned crystal of 1,10-phenanthroline hydrate

Yu. V. Nelyubina^a, A. A. Korlyukov^ab, K. A. Lyssenko^a

^a A.N. Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences, Moscow, Russian Federation
^b N.I. Pirogov Russian National Research Medical University, Moscow, Russian Federation

Abstract: 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.

Language: English

DOI: 10.1016/j.mencom.2014.09.013

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