ICSDFindit教程.docVIP

Findit / ICSD The first view of Findit/ICSD looks approximately as below. Choose the search icon (the only available active icon) to start searching the database.  When entering Findit, one can specify searches with different criteria Chemistry Crystal data Reduced cell Symmetry Reference Here below I have chosen to search for compounds containing S, Cl and Fe together with the criterion that the crystal system should be triclinic, monoclinic or orthorhombic. Clicking the yellow “search” button in the lower right of the window starts the search, which may take a considerable time… Previous version of search software were much faster but this one may be better in other ways… The result of the search is shown below. In total 11 different compound was found matching the search criteria. Use the icon “check/uncheck page” to check all boxes in the list of hits. If you know exactly what you want to keep and continue working on, just select a few of the hits. In principle now you can use the visualising software delivered by NIST/ICSD with the icon most far to the right in the Findit-window. This is however not recommended here, at least not in the beginning as we want to store the hits in an external file in the cif-format. Of course you should experiment with the NIST/Findit visualiser as it has some features not found in some other visualiser, for example the ability to simulate powder patterns for each hit. But this is not part of this short indtroduction. Part of the cif output for the grey marked hit is shown in the lower part of ICSD 1 window. For more details of the cif format look up the international crystallography union homepage: or the Swedish mirror site: /iucr-top/index.html at SU. Export all of the checked hits to a file in the cif format. Note that you should not use file/”save search results” unless you will continue working with the findit software. Cif format is much more general and we will have use of it in other circumstances. Select where to