Document Detail


Molecular and supramolecular ionic aggregates HxOy(z) in organic and organometallic crystalline hydrates.
MedLine Citation:
PMID:  24898959     Owner:  NLM     Status:  In-Data-Review    
Abstract/OtherAbstract:
Ionic aggregates of the form HxOy(z) (z ≠ 0) have been characterized during an analysis of 245 crystal structures extracted from the Cambridge Structural Database [Allen (2002). Acta Cryst. B58, 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.
Authors:
Ivan Bernal; Steven F Watkins
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Publication Detail:
Type:  Journal Article     Date:  2014-05-09
Journal Detail:
Title:  Acta crystallographica. Section C, Structural chemistry     Volume:  70     ISSN:  2053-2296     ISO Abbreviation:  Acta Crystallogr C Struct Chem     Publication Date:  2014 Jun 
Date Detail:
Created Date:  2014-06-06     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101620313     Medline TA:  Acta Crystallogr C Struct Chem     Country:  United States    
Other Details:
Languages:  eng     Pagination:  566-74     Citation Subset:  IM    
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