New data name _exptl_absorpt.special_details

[James H]

I will take this as accepted given the lack of objections.

On Wed, 11 Aug 2021 at 18:37, Brian McMahon via coreDMG <coredmg at iucr.org>
wrote:

> Formal "aye" to accepting this data name, with an acknowledgement that
> procedures for inviting/proposing/accepting new data names should be
> revisited, formalised as necessary, and streamlined.
>
> Brian
>
> On 03/08/2021 04:02, James H via coreDMG wrote:
> > Dear Core DMG,
> >
> > Antanas Vaitkus has discovered that _exptl_absorpt_special_details has
> > never been defined in an official dictionary although it appears over
> > 1000 times in the Crystallographic Open Database. There is an obvious
> > use case, as shown in a "SHELX for neutrons" tutorial that contains an
> > example using this tag to record how absorption values for neutrons are
> > calculated. Antanas' description of the issue can be read at
> > https://github.com/COMCIFS/cif_core/issues/234
> > <https://github.com/COMCIFS/cif_core/issues/234> , and the slide show
> > with example of use of this tag is at
> >
> https://chemistry.harvard.edu/files/chemistry/files/tutorial_using_shelx_for_neutrons.pdf
> > <
> https://chemistry.harvard.edu/files/chemistry/files/tutorial_using_shelx_for_neutrons.pdf
> >
> >
> > Note that the dictionary already defines a
> > tag _exptl_absorpt_process_details, which is defined as
> >
> >      Description of the absorption correction process applied to the
> >      measured intensities. A literature reference should be supplied
> >      for psi-scan or multi-scan techniques.
> >
> > As Antanas notes, many of those 1000 files include values both for this
> > data name as well as _exptl_absorpt_special_details, meaning that this
> > is not a coding mistake.
> >
> > Please comment on whether or not you agree with this data name being
> > added to the core dictionary. I believe the definition is self-evident,
> > along the lines of "Information not covered by other data names in the
> > exptl_absorpt category, for example, details of the calculation of the
> > absorption correction factor mu". Please note that silence means that
> > you consent to the data name being added!
> >
> > Of course, we would rather not be playing catch-up with definitions, as
> > we are in this case, so I would encourage any of you who see a deficit
> > in our suite of definitions to take the lead in discussing adding them
> > to the dictionaries. I'd also note that commandeering a data name in the
> > core CIF namespace in this way is undesirable, as it could lead to
> > complete breakdown in our processes (such as they are) and lack of
> > clarity on the meaning of data names in a given CIF file. Fortunately
> > this seems to be an isolated case.
> >
> > thanks,
> > James.
> > --
> > T +61 (02) 9717 9907
> > F +61 (02) 9717 3145
> > M +61 (04) 0249 4148
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-- 
T +61 (02) 9717 9907
F +61 (02) 9717 3145
M +61 (04) 0249 4148
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