An idealized molecular geometry library for refinement of poorly behaved molecular fragments with constraints. (1st April 2014)

• Record Type: Journal Article
• Authors: Guzei, Ilia A.
• Is Part Of: Journal of applied crystallography. Volume 47:Part 2(2014:Apr.)
• Page Start: 806
• Page End: 809
• Publication Date: 2014-04-01
• Subjects: Crystallography -- Periodicals; 548.05
• DOI: 10.1107/S1600576714004427
• Languages: English
• ISSNs: 0021-8898

Abstract

<abstract abstract-type="main" xml:lang="en"> <title> <x xml:space="preserve">Abstract</x> </title> <p>An idealized molecular geometry library with 40 geometries of molecules and ions optimized by density functional theory methods has been created. All geometries are accessible through a web site. The library entries are tailored for constrained (also known as rigid body) refinements of problematic small‐molecule structures with the <italic>OLEX2</italic> and <italic>SHELXL</italic> software packages. The library application is demonstrated with the refinement of a Pd complex, <italic>trans</italic>‐Pd(dimethyl sulfoxide)(OH₂)(trifluoroacetate)₂, that co‐crystallizes in a 2:1 ratio with a solvent molecule of ethyl acetate disordered over an inversion center. Alternative approaches to constrained refinements are discussed.</p> </abstract>