Extensions t0 the core CIF dictionary

David Brown idbrown at mcmaster.ca
Tue Nov 9 21:35:03 GMT 2010


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.
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