Strathprints logo
Strathprints Home | Open Access | Browse | Search | User area | Copyright | Help | Library Home | SUPrimo

Structure determination from powder data: Mogul and CASTEP

Florence, A.J. and Bardin, J. and Johnston, Blair and Shankland, N. and Shankland, K. (2009) Structure determination from powder data: Mogul and CASTEP. Zeitschrift fur Kristallografie, 30. pp. 215-220. ISSN 0044-2968

PDF (strathprints026102.pdf)
Download (279Kb) | Preview


    When solving the crystal structure of complex molecules from powder data, accurately locating the global minimum can be challenging, particularly where the number of internal degrees of freedom is large. The program Mogul provides a convenient means to access typical torsion angle ranges for fragments related to the molecule of interest. The impact that the application of modal torsion angle constraints has on the structure determination process of two structure solution attempts using DASH is presented. Once solved, accurate refinement of a molecular structure against powder data can also present challenges. Geometry optimisation using density functional theory in CASTEP is shown to be an effective means to locate hydrogen atom positions reliably and return a more accurate description of molecular conformation and intermolecular interactions than global optimisation and Rietveld refinement alone.

    Item type: Article
    ID code: 26102
    Keywords: structure determination, powder data, simulated annealing, torsion angle, geometry optimisation, Chemistry, Therapeutics. Pharmacology, Materials Science(all), Inorganic Chemistry, Condensed Matter Physics
    Subjects: Science > Chemistry
    Medicine > Therapeutics. Pharmacology
    Department: Professional Services > Centre for Academic Practice and Learning Enhancement (CAPLE)
    Faculty of Science > Strathclyde Institute of Pharmacy and Biomedical Sciences
    Faculty of Science > Pure and Applied Chemistry
    Faculty of Science > Strathclyde Institute of Pharmacy and Biomedical Sciences > Pharmaceutical Sciences
    Related URLs:
    Depositing user: Strathprints Administrator
    Date Deposited: 24 Aug 2010 11:42
    Last modified: 05 Sep 2014 18:45

    Actions (login required)

    View Item

    Fulltext Downloads: