Modeling Triple Conformational
Disorder in a New Crystal
Polymorph of <i>cis</i>-Aquabis(l-isoleucinato)copper(II)
Marijana Marković
Dalibor Milić
Jasmina Sabolović
10.1021/cg300636w.s002
https://acs.figshare.com/articles/dataset/Modeling_Triple_Conformational_Disorder_in_a_New_Crystal_Polymorph_of_i_cis_i_Aquabis_l_isoleucinato_copper_II_/2500678
The X-ray crystal and molecular structure of a new polymorph
of <i>cis</i>-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 <i>C</i>2) is conformationally polymorphic
with the already known <i>P</i>2<sub>1</sub>2<sub>1</sub>2<sub>1</sub> 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 <i>cis</i> and <i>trans</i> isomers were performed using the same
force field in vacuo, in aqueous solution, and for selected conformers
in <i>P</i>2<sub>1</sub>2<sub>1</sub>2<sub>1</sub> and <i>C</i>2 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 <i>C</i>2 unit cell helped to find the most plausible crystal packing motif.
2016-02-20 15:57:28
295 K
isoleucinato ligand
crystal structure reproduction
C 2 crystals
New Crystal Polymorph
P 212121
bioinorganic compound
conformer
crystal structure simulations
C 2 unit cell
solution
conformationally polymorphic
modeling Triple Conformational Disorder
force field
trans isomers
P 212121 crystal form
disorder