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000461949 1001_ $$0P:(DE-HGF)0$$aRekis, Toms$$b0
000461949 245__ $$aToward Understanding High-Z′ Organic Molecular Crystals through the Superspace Method: The Example of Glycyl-L-valine
000461949 260__ $$aWashington, DC$$bACS Publ.$$c2021
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000461949 520__ $$aThe high-Z′ (Z′ = 7) structure of glycyl-l-valine has been redetermined at 298 K, using synchrotron radiation and exploiting the superspace approach. The analysis of the diffraction data reveals that the structure can be described as a commensurately modulated crystal structure with superspace group P2$_1$2$_1$2$_1$(0σ$_2$0)000 and modulation wave vector q = (0, 2/7, 0). A new Z′ = 1 phase has been discovered for this compound at 323 K that is related to the known Z′ = 7 phase. The origin of the modulated phase has been explored by analyzing intermolecular interactions and molecular conformations in terms of t-plots and through a comparison to (1) the newly discovered high-temperature phase, (2) a hypothetical Z′ = 1 structure at 298 K, and (3) a similar Z′ = 1 structure of the related compound glycyl-l-leucine. The results show that the conformational flexibility of the glycyl-l-valine molecule ensures optimization of the hydrogen-bond network which causes the modulation and thus a high Z′ value of the supercell. This study highlights the elegance and convenience of the superspace approach to explain the occurrence of at least part of the rarely occurring high-Z′ structures of molecular compounds.
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000461949 7001_ $$0P:(DE-HGF)0$$aSchönleber, Andreas$$b1
000461949 7001_ $$0P:(DE-H253)PIP1013208$$aNoohinejad, Leila$$b2$$udesy
000461949 7001_ $$0P:(DE-H253)PIP1007498$$aTolkiehn, Martin$$b3$$udesy
000461949 7001_ $$0P:(DE-H253)PIP1001761$$aPaulmann, Carsten$$b4
000461949 7001_ $$0P:(DE-H253)PIP1008136$$avan Smaalen, Sander$$b5$$eCorresponding author
000461949 773__ $$0PERI:(DE-600)2048329-6$$a10.1021/acs.cgd.0c01731$$gVol. 21, no. 4, p. 2324 - 2331$$n4$$p2324 - 2331$$tCrystal growth & design$$v21$$x1528-7505$$y2021
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