articleActa Crystallographica Section B Structural Science Crystal Engineering and MaterialsMay 16, 2013HYBRID OA

Use of intensity quotients and differences in absolute structure refinement

SPSimon ParsonsHDH. D. FlackTWTrixie Wagner

University of Edinburgh · University of Geneva · +2 more institutions

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Abstract

Several methods for absolute structure refinement were tested using single-crystal X-ray diffraction data collected using Cu Kα radiation for 23 crystals with no element heavier than oxygen: conventional refinement using an inversion twin model, estimation using intensity quotients in SHELXL2012, estimation using Bayesian methods in PLATON, estimation using restraints consisting of numerical intensity differences in CRYSTALS and estimation using differences and quotients in TOPAS-Academic where both quantities were coded in terms of other structural parameters and implemented as restraints. The conventional refinement approach yielded accurate values of the Flack parameter, but with standard uncertainties…

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Topics & keywords

Topics
Keywords
  • Quotient
  • Intensity (physics)
  • Mathematics
  • Diffraction
  • Statistics
  • Algorithm
  • Physics
  • Optics
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