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Molecular and supramolecular ionic aggregates H x O y z in organic and organometallic crystalline hydrates
Author(s) -
Bernal Ivan,
Watkins Steven F.
Publication year - 2014
Publication title -
acta crystallographica section c
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.304
H-Index - 17
ISSN - 2053-2296
DOI - 10.1107/s2053229614009826
Subject(s) - crystal structure , ionic bonding , supramolecular chemistry , crystallography , chemistry , hydrogen bond , crystal (programming language) , crystal engineering , charge (physics) , hydrogen , molecule , physics , ion , organic chemistry , quantum mechanics , computer science , programming language
Ionic aggregates of the form H x O y z ( z ≠ 0) have been characterized during an analysis of 245 crystal structures extracted from the Cambridge Structural Database [Allen (2002). Acta Cryst. B 58 , 380–388]. A systematic nomenclature is proposed for these species. Three modes of hydrogen bonding are described, characterized in part by the distance between contiguous O atoms: normal (NHB; O...O = 2.6–3.0 Å), charge assisted (CAHB; O...O = 2.5 Å) and molecular (MHB; O...O = 2.4 Å). The three modes are consistent with previous reports, our experimental results, and quantum‐chemical‐optimized geometries and energetics. No evidence is presented concerning the possible existence or stability of these aggregates in solution. Rather, emphasis is placed on the necessity in crystal structure analysis to develop thoroughly existing hydrogen‐bonded networks, ignorance of which can lead to erroneous crystal structure models and other physico‐chemical data associated with composition and charge balance.