structuresolutionandrefinement.docVIP

Structure solution and refinement EDIT FORMULA OF IMPORT.CIF FILE File Import Login to one of the PC computers in the CRC. Go to the course web site and get the import.cif file for the structure that you would like to investigate and place it in a new directory on your “J” drive (can be found through the MyComputer icon). If your web browser adds a .txt extension to the file, be sure you manually remove that extension from the file name. Do not leave the file in a temporary workspace like the Desktop, or all of your work will be deleted when you log off. It is recommended that you start working on the green complex, Co(MIMT)4(NO3)2, first. The import.cif file contains a concise summary of the single crystal diffraction experiment. This includes the expected chemical formula of the compound, its unit cell (a,b,c,?,?,?), and a list of a few thousand diffraction peak intensities sorted by the three integer hkl (or Miller) indices of these peaks. It typically contains other experimental details which are useful for archival purposes (like an electronic lab notebook), but are not relevant to this class exercise. Start the program WinGX in the CRC by going to Start-Run… and typing C:\wingx\wingx.bat at the prompt. Ignore any initial errors that occur from the program opening without a pre-existing experiment. At the “Start New Project” prompt, set the “Project working directory” to directory your import.cif file is in (ie: J:\MIMT-Green) and choose a “Project ID” name based on your last name (ie: KHAL-Green). If your project name is too long (10 characters), certain software programs you will need to use later will not work. Note that you will quickly go from one file to many files in this directory, so each chemical compound must have its own directory. If the program does not automatically prompt you for the Project directory, go to “FileChange Project-Select New Project” menu. Ignore the error messages about the missing .INS file and missing re