Where to find your data and What to do with it.

Please note that data collection and archival strategies evolve over time. What is now considered normal, may not have been the case last year, and may change next year. If a file isn't where it should be, or a value missing from a cif file or table, please let me know and I'll help you find it.

Files You Need

the /report/ directory:
Most of the files you will need for publication and analysis are here.

• x####_final.cif -- what you should submit when publishing your resutls., contains all the information describing the crystallographic experimental conditions, the properties of the crystal, and the metrical parameters of the structure (bonds, angles, unit cell, symmetry....)
  
  
• x####.doc -- Use this document to add bond and angle information to your publication or thesis. Word document, contains crystal data in table format, and a labeled ORTEP plot of your structure
  
  
• x####.sft -- structure factor table, used to be required supplementary material for some publications, but is not often requested now
  
  
• *.ins, *.res -- input and results files from the refinement, useful for SHELXP or PLATON and several other programs
  
  
• x####.lst -- output from the last refinement cycle.
  
  
• x####.pdb -- versatile file format used in just about every molecular graphics program ever
  
  
• x####.gif -- figure(s) of ORTEP plot(s) of the structure, same view as the .doc file, there maybe additional plots of the structure warrants
  
  

the /solve/ directory
Consider this the "Advanced" or "Expert" directory.

• This contains all the files used in the solution and refinement of the structure.
  
  
• The .ins, .res, .pdb and .lst files are repeated here
  
  
• x####.hkl -- contains the actual Fobs data used in the refinements, necessary if you want to refine your data further.
  
  
• There are several .cif files from various stages of the experiment, and the raw hkl data from the integration of the data.
  
  
• There may also be several .plt or .sav files which are used with the SHELXP program for saving various plots of the structure.
  
  
• You shouldn't need any of these files unless you plan to recreate plots through XP or re-refine the data.
  

the /movie/ directory

• Contains 120 snapshots of your crystal as it was mounted on the diffractometer, comprising a 360 degree view of the sample. These can be useful if you want to show off your sample in a presentation.
  

the /datacollection/ directory

• This has all the raw data frames and the various outputs from the integration step of data processing. These files are usually zipped into a WinZip file to save space.
  

the /unitcell/ directory

• Contains the initial 15 data frames for assessing crystal quality and obtaining the unit cell. You should not need to access these files.
  

Data You Want

Check out this guide (pdf format) for tips on using SHELXP to get metrical data.

• For metrical details such as bonds, angles, torsions and crystal parameters look at the .doc file or the _final.cif file.
  
  
• If you don't want to sort through text, you can use programs such as SHELXP, PLATON, enCIFer, Mercury and WinGX to visualize your structure. Most of these programs have utilities to click on atoms and measure distances, angles, and torsions.
  
  
• If you need to measure mean planes or distances from planes (say to see how far a metal atom is pulled out of a porphyrin ring), you can use WinGX or SHELXP. SHELXP will also let you find angles between planes and lines as well. If you know of anything else that is readily available, please let me know.
  
  

If you want to make pictures or plots of your structure:

• There are myriad molecular graphics programs available for viewing your structure and saving images for later use. Simple structure viewers include ORTEP (PLATON and WinGX), PLUTON (PLATON), and the visulizers in Mercury and enCIFer. SHELXTL-XP can be difficult to learn, but is very powerful in the information and graphics it provides. For "pretty" Ray-tracing views, use PLATON/POV-Ray or Molw/Showcase (Molimages4). Be forewarned that these programs take some effort to learn to use properly and efficiently. If you are having trouble, we can set up some time to go over the software.