On the accuracy of determining unit cell parameters of single crystals on modern laboratory diffractometers

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Abstract

We propose a technique for the refinement of unit cell parameters (UCPs) using a single crystal diffractometer equipped with a flat-panel area detector. The technique is based on choosing Kα1 components of X-ray radiation when processing diffraction reflections. The capabilities of the technique are demonstrated on [NiEn3]MoO4 single crystals. In two independent experiments, the difference between 2θexp and 2θcalc did not exceed 0.02° while the reproducibility of unit cell parameters was at least 0.008 Å.

Original languageEnglish
Pages (from-to)682-691
Number of pages10
JournalJournal of Structural Chemistry
Volume62
Issue number5
DOIs
Publication statusPublished - May 2021

Keywords

  • accuracy
  • unit cell parameters
  • X-ray diffraction
  • X-ray diffraction of polycrystals

OECD FOS+WOS

  • 2.05 MATERIALS ENGINEERING
  • 1.04 CHEMICAL SCIENCES

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