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Methods, Problems and Solutions

Programs that will routinely convert HKL single crystal data to Pseudo-powder diffraction data

(Unless stated, the standard HKL input for the freely available software is a Shelx file with corresponding INS file containing the unit cell information)

The CCP14 Homepage is at http://www.ccp14.ac.uk

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Freely Available Software (for academic use)

Note: there are tutorials on doing HKL to Powder conversion using freely available software for students and academics:

cad2pwd - Paul Boyle - X-ray Structural Facility, North Carolina State University, USA

  • Contact: boyle@laue.chem.ncsu.edu
  • Cad2pwd will convert CAD4 HKL data into a Pseudo-powder pattern
  • cad2pwd at ftp://ftp.xray.ncsu.edu/X-ray/cad2pwd/
  • CCP14 Web Mirror | CCP14 FTP Mirror
  • cad2pwd is a command line program which converts a CAD4 intensity data
    file to a pseudo powder pattern, and is released under the GNU Public
    Liscense.  Under default invocation the program outputs to stdout a two
    column output consisting of 2theta and the net intensity.  The 2theta
    values printed out are based on the weighted average alpha wavelength
    for the radiation used to collect the CAD4 data.  The program has several
    command line options to modify this behavior.
    	-v verbose output, the program also prints out the hkl values
               along with the 2theta and net intensity values.
    	-l <wavelength> use the value specified <wavelength> to calculate
              the 2theta values for the pseudo powder pattern.  This is useful
              when the single crystal data was collected with MoKa and the powder
              data was collected with CuKa (or synchrotron radiation).
    	-o <output_file_name> Write pseudopowder pattern to the specified file.
              Default behavior is to write output to standard out (stdout).

HKL2Powder within Platon - (convert Shelx HKL files) Ton Spek, Bijvoet Center - Utrecht University

Powutil on the Ortex for MS-Windows website (convert Shelx HKL files) - P. McArdle

Commercial Software

Crystallographica can do HKL to Pseudo-powder conversion. - software division at Oxford Cryosystems

XPOW, packaged with SHELXTL can do HKL to Pseudo-powder conversion. - Bruker

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