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| Home > Publications database > Toward Understanding High-Z′ Organic Molecular Crystals through the Superspace Method: The Example of Glycyl-L-valine |
| Home > Publications database > Toward Understanding High-Z′ Organic Molecular Crystals through the Superspace Method: The Example of Glycyl-L-valine |
| Journal Article | PUBDB-2021-03185 |
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2021
ACS Publ.
Washington, DC
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Please use a persistent id in citations: doi:10.1021/acs.cgd.0c01731
Abstract: The 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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