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Re: Flack parameter reporting enquiry

  • To: Mike Hoyland via coreDMG <coredmg@iucr.org>
  • Subject: Re: Flack parameter reporting enquiry
  • From: "Spek, A.L. \(Ton\) via coreDMG" <coredmg@iucr.org>
  • Date: Tue, 21 Jul 2020 12:42:05 +0000
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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)
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Van: coreDMG <coredmg-bounces@iucr.org> namens Brian McMahon via coreDMG <coredmg@iucr.org>
Verzonden: dinsdag 21 juli 2020 13:28
Aan: Mike Hoyland via coreDMG <coredmg@iucr.org>
CC: Brian McMahon <bm@iucr.org>
Onderwerp: Re: Flack parameter reporting enquiry
 
Mike

Thanks for sending this - my "to do" list isn't getting anywhere very
fast at the moment.

Brian

On 21/07/2020 12:00, Mike Hoyland via coreDMG wrote:
> Dear All,
>
> We have had the following correspondence regarding the reporting of Flack
> parameters which we thought would be good to be discussed in this forum. It
> was sent to us by David Watkin.
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