CCDC CIF
CCDC CIF - Cambridge Crystallographic DBase Deposit
The program CCDC CIF will extract (as automatically as possible) all the
CIF data items which are listed in
the request file ARCHIVE.DAT (normally
resident in c:\wingx\files). The contents of a second file DEPOSIT.DAT (usually
in the same directory) are copied verbatim to the top of the output file. A
specimen copy of DEPOSIT.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 is designed to prevent spurious information from being
extracted from an irrelevant CIF).
If the program CCDC CIF cannot find the data item in any CIF, then the
user is requested to key in the missing information. A file CIFDEP.CIF is
written, which should be suitable for direct emailing to the
Cambridge Crystallographic DataBase (currently to deposit@ccdc.cam.ac.uk).
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.