ACTA-C CIF

ACTA-C CIF - For Acta Cryst C Submission


The program ACTA-C CIF will extract (as automatically as possible) all the CIF data items which are listed in the request file DOCUMENT.DAT (normally resident in c:\wingx\files). The contents of a second file PERSONAL.DAT (usually in the same directory) are copied verbatim to the top of the output file. A specimen copy of PERSONAL.DAT is supplied with the WinGX package, but will need to be edited to suit individual users. The requested information will be obtained from the PRIMARY CIF (usually the file name.CIF written by SHELXL using the ACTA command) and as many SECONDARY CIF's as are present in the working directory. These SECONDARY CIF's will normally be STRUCT.CIF, DREDUC.CIF, ABSORB.CIF (PSI_SCAN.CIF, DIFABS.CIF, XABS2.CIF) STDANAL.CIF, which provide information not available to SHELXL. e.g. the colour of the crystal, and information about the data processing.

NOTE that information will ONLY be extracted from a CIF if the name in the data_ statement is the same as the compound ID (this should hopefully prevent spurious information from being extracted from an irrelevant CIF).

If the program ACTA-C CIF cannot find the data item in any CIF, then the user is requested to key in the missing information. A file CIFDOC.CIF is written, which should be suitable for submission to Acta Cryst C after addition of extra text items such as experimental descriptions.

NOTE This program WILL extract looped items and text items of data, unlike the tables generating program CIF TABLES, and so should be used in preference to create a document CIF.