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coreCIF Items for fast track approval

  • To: Distribution list of the IUCr COMCIFS Core Dictionary Maintenance Group <coredmg@iucr.org>
  • Subject: coreCIF Items for fast track approval
  • From: David Brown <idbrown@mcmaster.ca>
  • Date: Fri, 18 Mar 2011 10:05:14 -0400
Dear Colleagues,

The six week period has now elapsed for comments on the proposed additions to the coreCIF dictionary listed below.  As I have received no comments, these changes are being passed (acccording to our procedures) to the COMCIFS voting members for final approval.

David Brown

-------- Original Message --------
Subject: Items for fast track approval
Date: Fri, 04 Feb 2011 10:30:03 -0500
From: David Brown <idbrown@mcmaster.ca>
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_:


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

According to the fast track rules these suggestions are open for comment from members of the core CIF Dictionary Maintenance Group and others for six weeks.  After this time, if there are no unresolved issues, the suggestions will be passed to COMCIFS for final appproval.

Please respond by March 18.  Failure to respond by this date is taken as approval.

David Brown

fn:I.David Brown
org:McMaster University;Brockhouse Institute for Materials Research
adr:;;King St. W;Hamilton;Ontario;L8S 4M1;Canada
title:Professor Emeritus
tel;work:+905 525 9140 x 24710
tel;fax:+905 521 2773

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