RE: Flack parameter reporting enquiry
- To: Distribution list of the IUCr COMCIFS Core Dictionary Maintenance Group<coredmg@iucr.org>
- Subject: RE: Flack parameter reporting enquiry
- From: Natalie Johnson via coreDMG <coredmg@iucr.org>
- Date: Tue, 21 Jul 2020 13:14:16 +0000
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Dear all, I was also contacted by David Watkin about the flack parameter and have some statistics on the presence of some of the absolute structure fields in CIFs in the CSD. I have extracted the number of CIFs where particular fields are included (for structures in CSD up to October 2019 where has a CIF – approximately 750,000) (table attached to this email). I am currently looking at the content of some of these fields to assess if it is possible to identify the type of parameter (flack, hooft, parsons etc.) from information in the _refine_ls_abs_structure_details field. It is looking like
a number of different parameters are being reported in the _refine_ls_abs_structure_Flack field (and there are cases where another parameter is reported in that field too e.g. a value for hooft). I have had a brief look at the Rogers field and approximately 180 of the 1834 CIFs which include the Rogers field have a numerical value in the field. There are very small number of CIFs (~10) including this parameter from papers published
in the last few years. Best wishes, Natalie From: coreDMG <coredmg-bounces@iucr.org>
On Behalf Of Spek, A.L. (Ton) via coreDMG All, This is indeed a longstanding issue. With SHELXL, the CIF dataname 'Flack' is 'overloaded' with its real source (i.e. refined and applied, or post-refinement and not applied) to be gleaned from text items (e.g. the embedded .ins file
and 'details' text) I think that the Rogers parameter can be retired. Best wishes Ton Prof. dr. A.L.Spek (Emeritus)
Utrecht University Bijvoet Center for Biomolecular Research Padualaan 8 3584 CH, Utrecht The Netherlands E-mail:a.l.spek@uu.nl Tel: (+31) 653562400 http://www.platonsoft.nl/spek/ (Personal WEBsite) http://www.platonsoft.nl/platon/ (PLATON info) http://www.platonsoft.nl/xraysoft/ (Download Directory) http://www.cryst.chem.uu.nl/spek/ (Personal WEBsite) Van: coreDMG <coredmg-bounces@iucr.org> namens Brian McMahon via coreDMG <coredmg@iucr.org> Mike
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initial_flack_info_comcifs.pdf
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- References:
- Flack parameter reporting enquiry (Mike Hoyland via coreDMG)
- Re: Flack parameter reporting enquiry (Brian McMahon via coreDMG)
- Re: Flack parameter reporting enquiry (Spek, A.L. \(Ton\) via coreDMG)
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