When I was looking into the calculation of f'/f'' last year I was told that data assembled by Chantler is more accurate than calculations based on Cromer-Liberman (used by most of MX programs). Chantler's data is available here: https://github.com/xraypy/XrayDB/tree/master/data_sources/chantler/fine and also here: https://www.nist.gov/pml/x-ray-form-factor-attenuation-and-scattering-tables And from this web server: https://xraydb.xrayabsorption.org/scattering/Br/1000/50000/50
On Tue, 20 Jul 2021 at 17:02, Eleanor Dodson <0000176a9d5ebad7-dmarc-requ...@jiscmail.ac.uk> wrote: > > Thank you all - excellent solutions and choice can stay unhappy.. > > On Tue, 20 Jul 2021 at 13:27, Jon Cooper > <0000488a26d62010-dmarc-requ...@jiscmail.ac.uk> wrote: >> >> Or Bernard's: >> >> http://www.ruppweb.org/new_comp/anomalous_scattering.htm >> >> >> Sent from ProtonMail mobile >> >> >> >> -------- Original Message -------- >> On 20 Jul 2021, 12:45, Tim Gruene < tim.gru...@univie.ac.at> wrote: >> >> >> Dear Eleanor, not sure how to make Chooch happy, but maybe Ethan Merrit can >> make you happy: there is his excellent server for the anomalous signal for >> X-ray scattering at http://skuld.bmsc.washington.edu/scatter/ When you >> choose Br instead of Grr, you find >> http://skuld.bmsc.washington.edu/scatter/data/Br.dat, or you read your >> values from the interactive plot >> http://skuld.bmsc.washington.edu/scatter/AS_form.html Best, Tim On Tue, 20 >> Jul 2021 12:28:16 +0100 Eleanor Dodson >> <0000176a9d5ebad7-dmarc-requ...@jiscmail.ac.uk> wrote: > Grr - stuck at home >> - what is f' and f' for Br??? > > All nicely tabulated on my desktop but not >> here.. > > So use chooch.. > but it grumbles about file name null ???? > > >> How can I make it happy? > Any help gratefully received > > Eleanor > > > >> eleanor@wombat cysbfull % chooch -e Br -e 0.92 > >> ================================================== > chooch-5.0.9 > by >> Gwyndaf Evans Copyright (C) 1994--2013 > gwyn...@gwyndafevans.co.uk > > G. >> Evans & R. F. Pettifer (2001) > J. Appl. Cryst. 34, 82-86. > >> ================================================== > > License information > >> ------------------- > Chooch comes with ABSOLUTELY NO WARRANTY; for details >> > type `chooch -w'. This is free software, and you are > welcome to >> redistribute it under certain conditions; > type `chooch -c' for details. > >> > You should have received a copy of the GNU General Public License > along >> with this program; if not, write to the Free Software > Foundation, Inc., 59 >> Temple Place - Suite 330, Boston, MA > 02111-1307, USA. > > -e: Atomic >> element = Br > -e: Atomic element = 0.92 > Fluorescence scan filename: >> (null) > Chooch output > > >> ######################################################################## > > >> To unsubscribe from the CCP4BB list, click the following link: > >> https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 > > This >> message was issued to members of www.jiscmail.ac.uk/CCP4BB, a > mailing list >> hosted by www.jiscmail.ac.uk, terms & conditions are > available at >> https://www.jiscmail.ac.uk/policyandsecurity/ -- -- Tim Gruene Head of the >> Centre for X-ray Structure Analysis Faculty of Chemistry University of >> Vienna Phone: +43-1-4277-70202 GPG Key ID = A46BEE1A >> ######################################################################## To >> unsubscribe from the CCP4BB list, click the following link: >> https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This >> message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list >> hosted by www.jiscmail.ac.uk, terms & conditions are available at >> https://www.jiscmail.ac.uk/policyandsecurity/ >> ________________________________ >> >> To unsubscribe from the CCP4BB list, click the following link: >> https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 > > > ________________________________ > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
