title: A crystal structure prediction enigma solved: the gallic acid monohydrate system - surprises at 10 K.
abstract: The seemingly unpredictable structure of gallic acid monohydrate form IV has been investigated using accurate X-ray diffraction measurements at temperatures of 10 and 123 K. The measurements demonstrate that the structure is commensurately modulated at 10 K and disordered at higher temperatures. Aided by charge-density modeling and periodic DFT calculations we show that the disorder gives a substantial stabilization of the structure.
authors.affiliation: Department of Chemistry, Biological and Chemical Research Centre, University of Warsaw, Żwirki i Wigury 101, 02-089, Warsaw, Poland.
authors.forename: A A
authors.initials: AA
authors.lastname: Hoser
authors.affiliation: Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen, Denmark. madsen@chem.ku.dk.
authors.forename: I
authors.initials: I
authors.lastname: Sovago
authors.affiliation: Department of Chemistry and Biochemistry, University of Bern, Bern, Switzerland.
authors.forename: A
authors.initials: A
authors.lastname: Lanza
authors.affiliation: Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen, Denmark. madsen@chem.ku.dk.
authors.forename: A Ø
authors.identifier: http://orcid.org/0000-0001-5422-8076
authors.initials: AØ
authors.lastname: Madsen