XRD Files

X-Ray Facility Files

Structures that have been solved and refined by IMSERC staff will be uploaded to Reciprocal Net and deposited in the appropriate directory on the IMSERC file server.  An e-mail will notify you that your files are ready for you to view or download. 

Files uploaded on Reciprocal Net:

Compound.cif – This is the CIF file that should be submitted as supporting information when publishing a structure.  This is a versatile file that can be read by many software programs for visualization and analysis.  Additionally, this file can be edited and a full report created using publCIF.  The program enCIFer can also be used to edit and check a CIF file.

Compound.doc – this is the report document that details the experimental and structural parameters.  Much of the information in this report can be used in the experimental sections of your publications or supporting information.

Compound.res – the results file from the final refinement cycle.  This is a versatile file type that can be read by Mercury, PLATON and other molecular graphics and structure analysis programs.

Compound.hkl – the data file used for the refinements.  This file includes the hkl indices, Fobs and sigma(Fobs) for each reflection.  If the crystal was twinned, this will have twin component information in it as well.

Compound.fcf – a CIF-style file containing your reflection data.  Some journals now require submission of the fcf file along with the cif file.

Other files available from the file server:

Compound.lst – the listing file of the final least-squares refinement cycles and contains information about the structure and about the quality of the data.

Compound.pdb – Protein Data Bank format file contains atom positions in Cartesian coordinates (not unit cell dependent).  Can be read by multiple molecular graphics programs.  Does not contain symmetry information.

Compound.prp – this is the log file of XPREP and contains information about the matrix used if your data were transformed to a standard setting as well as intensity data as a function of resolution – useful to see how well your crystal diffracted.

Compound.p4p – generated during the data integration stage and contains information pertaining to the diffraction experiment.

Compound.raw – contains the raw data from the integration, can be read by XPREP and SADABS or other crystallographic software programs.