STOE IPDS: Software Features


Version 2.86 11/1997



Examination of Twinned or Grown-together CrystalsNew

STOE provides a complete package for measuring and evaluating intensities of twinned or grown-together crystals on the IPDS:

Frames Collecting images is as easy as for single crystals
Peak search Automated multi-frame search; unlimited number of peaks
Indexing Graphics-supported analysis to separate and index peaks
Intensities Simultaneous integration of reflections from up to three (!) domains
HKL files Output of standard reflection files (SHELX-formatted)
Graphics Visualization of cells in a reciprocal space coordinate system
Cell Post-refinement of cell, possible for all orientation matrices.

Convenient Diffractometer Control

Sophisticated Visualization of Images

Automated Peak Search

Powerful Indexing of Reflections

Fast Integration of Reflections

Sections of reciprocal space New

A powerful tool called SPACE provides representations of undistorted layers of the reciprocal space (similar to Buerger exposures), using pixel data from all available frames.

  • Easy definition of desired layer
  • Layer pictures are composed of pixels from all available frames
  • Sophisticated macro handler for calculating several layers in one run
  • Batch mode for processing a macro (e.g. overnight)
  • Grafic representation of layer pictures on the screen (including zoom, ...)

Complete Data Reduction

Crystal Decomposition

 

Corrections for Crystal Absorption New

  • FACEIT:
    Easy determination of crystal shape;
    numerical absorption correction
  • X-SHAPE*:
    Automatic refinement of crystal shape including graphics
  • ABSCOR:
    Empirical absorption correction including
    Fo2/Fc2 comparison
  • X-RED:
    Spherical absorption correction, numerical absorption correction

Additional devices (e.g. optical goniometer) are no longer needed.
All correction methods are based on Fo2.

*X-SHAPE is a STOE version of HABITUS (Author: Dr. W. Herrendorf) running under Windows95?.

Scaling and Merging of Two Data Sets

Prediction of Reflection Positions

Determination of the Laue Group

 

Automated Space Group Determination

 

Examination of Incommensurate Crystals New

Comprehensive package for handling data from incommensurate modulated crystals, including:

  • Collecting images
  • Indexing the main lattice
  • Determination of q vectors
  • Extracting intensities from images

Connection between IPDS and 4-Circle Diffractometer

Creation of 'Powder Diagrams'


Created: 09.05.1996 - Updated: 10.07.98