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Extensions t0 the core CIF dictionary

  • To: Distribution list of the IUCr COMCIFS Core Dictionary Maintenance Group <coredmg@iucr.org>
  • Subject: Extensions t0 the core CIF dictionary
  • From: David Brown <idbrown@mcmaster.ca>
  • Date: Tue, 09 Nov 2010 16:35:03 -0500
Dear Colleagues,

We have had requests for a couple of minor additions to the Core CIF dictionary, namely additions to the enumeration list under:

    _atom_sites_solution_ (with extensions primary, _secondary and _hydrogen)

Add to enumeration list:

    iterative     charge inversion
    mixed         for hydrogen atoms when more than one method was used

I should point out that 'mixed' has been in use for some time, and so has already been accepted by default.

We will review and try to resolve any objections in the usual way.

Can you please give these changes some thought.  If I do not hear from you in the next six weeks (i.e. by Dec 21) I will assume you approve.  Once approved here the changes will go to COMCIFS for final approval.

David Brown
Chair CORE CIF Dictionary Maintenance Group.
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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