Please feel free to grab the relevant information and datafiles

(This will/might be modified and cleaned up - please hassle Lachlan Cranswick (E-mail: l.cranswick@dl.ac.uk) with any problems, complaints or suggestions.)

Read and Grab These Files:

• Letter/Instructions to Participants
• strucs.txt - is a text file with all the relevant structures - obtained from the literature (ASCII File) (except the Pharmaceutical structures which will soon be added)
• cpd-data.res - is the results template for the CPD supplied Standard Data Sets (ASCII File)

Then grab the following Standard Datafile(s) relevant to your analysis and data format below

• Binary Philips RD format (Original logged files)
• ASCII GSAS (converted using Convert for DOS)
• ASCII LHPM/RIET7/CSRIET/Koalariet/Fullprof(?) - 10F8 format (Converted using internal CSIRO RDTODAT program)
• ASCII CPI Siroquant format - column format (Converted using CONVERT for DOS)
• ASCII Column format - 2-theta, counts (Converted using CONVERT for DOS)
• Binary Bruker AXS/Siemens RAW format (Converted done by Stephen Hillier using the Siemens XCH program)
• ASCII XDA Rietveld (Converted using Winfit)
• ASCII DBWS Format (Converted using Convert for Windows and VI editor)
• ASCII Rietan Column Format (Converted using PFE editor)
• ASCII Rietan Normal Format (Converted using PFE editor)

Unless otherwise stated, the data files were collected under the following conditions:

• Philips 3020 Goniometer with PW3710 Controller (17.3cm Goniometer Radius).
• Copper Long Fine Focus X-ray Tube set at 40kV and 40mA
• Flat-plate Bragg-Brentano, reflection geometry
• Sample backpacked into standard Philips sample holders
• For non Pharmaceutical Samples: Step Scan from 5 to 150, at 0.02 degree steps and 3 seconds per step
• For Pharmaceutical Samples: Step Scan from 5 to 100, at 0.02 degree steps and 3 seconds per step
• 1 degree divergence slit
• Incident beam Sollers Slit
• Unspun sample
• 0.3mm receiving slit
• Diffracted beam Sollers slit
• 1 degree scatter slit
• Diffracted beam curved Graphite Monochromator
• Proportional Counter

As well as individual files, Powder XRD files are also archived in ZIP, UNIX tar.Z (compress) and UNIX tar.gz (gzip) formats

• ZIP
  • PCs running DOS/MS-Windows: To extract the zipped files, use pkunzip.exe (pkunzip filename.zip) or Winzip (http://www.winzip.com)
• tar.Z compressed files
  • PCs running MS-Windows: To extract the tar.Z files, use Winzip (http://www.winzip.com)
  • UNIX: To extract the tar.Z files, use the command: uncompress -c filename.tar.Z | tar xfBp -
    In theory, the GZIP command can also be used: gzip -cd filename.tar.Z | tar xfBp -
• tar.gz GZIPPED files
  • PCs running MS-Windows: To extract the tar.gz files, use Winzip (http://www.winzip.com)
  • UNIX: To extract the tar.gzZ files, use the command: gzip -cd filename.tar.gz | tar xfBp -
• Thanks go to Shane Youl of CSIRO Mathematical and Information Sciences, with a hand on the UNIX compress, tar and gz command system.

Table 1 (Table 2 is below)