Modeling Triple Conformational Disorder in a New Crystal Polymorph of cis-Aquabis(l-isoleucinato)copper(II)

The X-ray crystal and molecular structure of a new polymorph of cis-aquabis(l-isoleucinato)copper(II), obtained by recrystallization from an acetic acid–water mixture and determined at 120 and 295 K, revealed triple dynamic disorder over one isoleucinato ligand at both temperatures. The complicated...

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Bibliographic Details
Published in:Crystal growth & design 2012-08, Vol.12 (8), p.4116-4129
Main Authors: MARKOVIC, Marijana, MILIC, Dalibor, SABOLOVIC, Jasmina
Format: Article
Language:English
Subjects:
Condensed matter: structure, mechanical and thermal properties
Cross-disciplinary physics: materials science
rheology
Exact sciences and technology
Materials science
Organic compounds
Other semiconductors
Physics
Specific materials
Structure of solids and liquids
crystallography
Structure of specific crystalline solids
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Summary:The X-ray crystal and molecular structure of a new polymorph of cis-aquabis(l-isoleucinato)copper(II), obtained by recrystallization from an acetic acid–water mixture and determined at 120 and 295 K, revealed triple dynamic disorder over one isoleucinato ligand at both temperatures. The complicated multipart disorder was resolved with the help of extensive computational crystal structure simulations, which were undertaken for the first time to interpret disorder in a crystal of bioinorganic compound. The new polymorph (space group C2) is conformationally polymorphic with the already known P212121 crystal form. To discover the conformers that can participate in self-associations in solution, and to rationalize an interplay of intramolecular and intermolecular interactions in the crystallization of different conformers, conformational analyses of cis and trans isomers were performed using the same force field in vacuo, in aqueous solution, and for selected conformers in P212121 and C2 crystals. Three conformers identified in the disorder were estimated to form the most favorable intermolecular interactions in the solid state, and one of them (the most populated conformer in the disorder) also in aqueous solution. The crystal structure reproduction of all possible arrangements of the three conformers in C2 unit cell helped to find the most plausible crystal packing motif.
ISSN:1528-7483
1528-7505
DOI:10.1021/cg300636w