Fwd: Items for fast track COMCIFS approval

James Hester jamesrhester at gmail.com
Mon Mar 21 02:25:37 GMT 2011


The following changes to the core dictionary have been approved without
comment by the coreCIF dictionary maintenance group.  According to our
procedures they are now ready for final COMCIFS discussion and approval.
Following any discussion that may take place, COMCIFS voting members are
asked to vote to either approve or reject these changes.  Failure to vote
will be considered a vote to approve if a member has not voted within six
weeks of today's date.


-------- Original Message --------  Subject: Items for fast track
approval  Date:
Fri, 04 Feb 2011 10:30:03 -0500  From: David Brown  To: Distribution list of
the IUCr COMCIFS Core Dictionary Maintenance Group
<coredmg at iucr.org><coredmg at iucr.org>

Dear Colleagues,

We have had two suggestions for fast track changes to the core CIF

These are:

1. A new enumeration value for _atom_sites_solution_:


which may be defined as:

'iterative algorithm, e.g. charge flipping (Oszlanyi and Suto, 2004. Acta
Cryst. A60, 134-141)'

(Contributed by Arie van der Lee)

2. A new enumeraton value for _atom_sites_solution_hydrogens,


which may be defined as:

'a mixture of "geom" and "difmap"'

This enumeration is currently widely, though illegaly, used.  As validating
programs become increasingly strict in their interpretation of CIF rules,
this enumeration will have to be added to ensure that the archive of CIFs
can be properly read.

Contriburted by David Watkin

T +61 (02) 9717 9907
F +61 (02) 9717 3145
M +61 (04) 0249 4148
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