Import Entries from CIF file(s)

The most convenient way to add entries to a user database is probably the import of crystal structure data from cif-files, whereupon the corresponding powder diffraction patterns (as well as the I/Ic values required for the semi-quantitative analysis and the density) are calculated automatically.

In order to do so, please click on the "Import" button at the top of the User Database Manager. A dialog will be displayed in which you can select if you would like to import entry data either from cif (crystallographic information files), from some other Match! user database file (*.mtu), or from ICSD/Retrieve.

Please mark the "cif" option, then press "OK". A new dialog is displayed in which you have to select the directory from which you would like to import cif-files. Please mark the corresponding directory, then press "OK".

Another dialog will open, presenting a list of all cif-files present in the selected directory (as well as all cif-files from all subdirectories if present). Here, you can actually select the cif-files you would like to import. Please mark the file(s) you would like to import, then press "OK".

Again, a new dialog is displayed in which you can select the origin (e.g. source database) from which the cif-files has been taken, e.g. the COD, the AMCSD, or probably some IUCr journal. This information is used to add some reference data to the created/imported entry(s), as well as to create an appropriate entry number.

Besides this, you can select if you would like to import crystal structure data from inorganic and/or organic compounds, by marking the corresponding checkboxes. Inorganic compounds are defined by the fact that no bonds between carbon and hydrogen atoms are present. Match! assumes C-H-bonds to be present if corresponding interatomic distances of 0.6 up to 1.3 Angstroms are found.

In addition, you can adjust some settings concerning the calculation of diffraction patterns: the radiation type (X-rays or neutron), the maximum 2theta angle (optionally=160º for face-centered cubic structures), and the maximum number of peaks that shall be included in the database to be created. Note that this is a convenient method to create a reference database for neutron diffraction data! Please mark your selection, then press "OK".

That's it! Everything else will be handled automatically: A new entry will be created; the data from the cif-file will be imported into the corresponding data fields, and the diffraction pattern, the density and the I/Ic value will be calculated from the imported crystal structure data. The new entry will be automatically added to the user database, so it will appear in the entry list a few seconds later (of course depending on the size of the unit cell...).

It is of course possible to select more than a single cif-file for being imported at a time, by keeping the <Shift> or <Ctrl> button pressed while you click on the individual file names. In this case, all selected files will be imported automatically one after the other. If you import more than a single cif-file at a time, a report of warnings and errors is displayed when the last file has been imported, compared to the import of a single cif-file in which case any warnings and errors are reported directly.

The "import of multiple cif-files" functionality is rather powerful: It is frequently used by Crystal Impact to create or update the COD reference database from cif-files, containing hundreds of thousand entries.

Copyright Issues

With Match!, it is perfectly possible to use cif-files from various sources (e.g. downloaded from the internet) as sources for creating an own reference pattern database. However, please note that before doing so, you have to check if this does not violate the copyright of the original data! Crystal Impact shall not be liable for any copyright violations of Match! users!

If you know about potential sources of reference data that might be interesting for other users, please contact Crystal Impact!

Please note: