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Re: What does it mean for _diffrn_ambient_temperature and_cell_measurement_temperature to be different?
- To: "james.r.hester@gmail.com" <james.r.hester@gmail.com>, Distribution listof the IUCr COMCIFS Core Dictionary Maintenance Group <coredmg@iucr.org>
- Subject: Re: What does it mean for _diffrn_ambient_temperature and_cell_measurement_temperature to be different?
- From: "Spek, A.L. \(Ton\) via coreDMG" <coredmg@iucr.org>
- Date: Tue, 18 Jan 2022 09:19:08 +0000
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James, A good point. IUCr/PLATON/checkCIF sends out an A-level ALERT for this. Referees should have picked this up. Older SHELXL versions put in a default value for those values in the CIF they generated (Room Temperature) A quick check of the CIF's for all structures published in the 2021 issues of Acta Cryst. E77 shows that there are no inconsistencies there. Best wishes Ton Op 18-01-2022 06:47 heeft coreDMG namens James H via coreDMG <coredmg-bounces@iucr.org namens coredmg@iucr.org> geschreven: Happy New Year everybody. Here is our first issue for the year: At first glance it would appear to me that _diffrn_ambient_temperature and _cell_measurement_temperature are describing the same thing. There may have been a difference in the past when using point detectors and the cell was determined separately to the data collection, but for anything collected on an area detector I would have expected these values to be the same. However, I've noticed from looking at around 10000 files from the COD that, of the files that have both data names, around 1% have different numbers. I'm wondering what this could possibly mean, especially when the two numbers are very different e.g. 150K and 296K. Given that the cell parameters are necessary to obtain absolute distances from fractional coordinates, if the diffraction data are collected at a different temperature to the cell measurement, then surely these atomic distances would be incorrect? How do the database curators handle this? How are software authors interpreting these two data names for output or input? If you agree that there is no way these numbers should be significantly different, suggestions on how to fix the situation are welcome. Personally I would deprecate _cell_measurement_temperature or state that it is only used when the cell is measured separately to the main diffraction data set. James. -- T +61 (02) 9717 9907 F +61 (02) 9717 3145 M +61 (04) 0249 4148 _______________________________________________ coreDMG mailing list coreDMG@iucr.org http://mailman.iucr.org/cgi-bin/mailman/listinfo/coredmg _______________________________________________coreDMG mailing listcoreDMG@iucr.orghttp://mailman.iucr.org/cgi-bin/mailman/listinfo/coredmg
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