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Fwd: Items for fast track COMCIFS approval

  • To: "Discussion list of the IUCr Committee for the Maintenance of the CIF Standard (COMCIFS)" <comcifs@iucr.org>
  • Subject: Fwd: Items for fast track COMCIFS approval
  • From: James Hester <jamesrhester@gmail.com>
  • Date: Mon, 21 Mar 2011 13:25:37 +1100
  • In-Reply-To: <4D836784.9000206@mcmaster.ca>
  • References: <4D836784.9000206@mcmaster.ca>
Dear COMCIFS,

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.

James.

-------- 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@iucr.org>


Dear Colleagues,


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

These are:

1. A new enumeration value for _atom_sites_solution_:

              'iterative'

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,

              'mixed'

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



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