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Re: Request for comment on review of CIF-aware crystallographicpackages

  • Subject: Re: Request for comment on review of CIF-aware crystallographicpackages
  • From: "Spek, A.L. \(Ton\) via cif-developers" <cif-developers@xxxxxxxxxxxxxxxx>
  • Date: Wed, 11 Jun 2025 17:33:51 +0000
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Dear Brian,

 

PLATON/checkCIF also recognises the following datanames for embedding refinement info in the CIF.

 

_iucr_refine _fcf_details

_shelx_fcf_file

_iucr_refine_instructions_details

_iucr_refine_instructions_details_restraints

_iucr_refine_instructions_details_constraints

 

The first two are/can be used for the embedding of the FCF file (either non-SHELXL or SHELXL based resp.)

This is used by OLEX2 and WINGX users to avoid explicit submission of FCF data.

 

Best wishes

 

Ton

 

Van: cif-developers <[email protected]> namens Brian McMahon via cif-developers <[email protected]>
Datum: dinsdag, 10 juni 2025 om 15:03
Aan: [email protected] <[email protected]>
CC: Brian McMahon <[email protected]>
Onderwerp: Request for comment on review of CIF-aware crystallographic packages

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Dear cif-developers

I am working on a chapter for the new edition of Volume G, entitled
"Semantic utilities for CIF and crystallographic packages", part of
which will be a review of the major CIF-aware packages in current use.
As I feel increasingly remote in my retirement from current
developments, I'd be grateful if you were willing to read through the
current draft and let me know of: (a) any errors in what I've written;
(b) any software of yours that has not been included but you think
should be (ideally with a few paragraphs of description); (c) any other
software you know of that ought to be included. Note that the focus is
on packages for the working crystallographer/structural scientist that
make significant use of CIF; there are other chapters in the volume that
concentrate on tools for general manipulations of CIF files, on
programming libraries and on standalone end-user programs (editors,
visualizers).

I should just remark that much of the SHELXL material is based on a
communication from Ton Spek, whom I thank and who will be acknowledged
in the final chapter. Other material has been mostly abstracted from
web sites or publications, some of which may be significantly out of
date.

This isn't a formal request for a review, but rather an invitation to
preview and perhaps contribute to a work in progress; but a reply by
the end of June would be appreciated. Responses can be just to me,
or to the list if you want to share your thoughts more widely.

Thank you in advance for any response,
Brian

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