There is an example of doing this using the Rietica software at: http://www.ccp14.ac.uk/solution/powder_structure_solution_pathways/cimetidine_lebail_lhpm.html
This includes a zip file with examples of the fou HKL file - plus EXPO starting files with the instructions. You might have to use Excel or (easier) the freeware ConTEXT editor in column editing mode. http://www.context.cx/ (toggle Control L for normal and column editing mode) e.g. for EXPO control file using an existing HKL file, %window %struct rietica %init %job Cimetidine %data wavelength 1.52904 cell 10.3950 18.8207 6.8254 90.0000 106.4380 90.0000 space P 21/A ref2 xxxxxxx.fou - enter LeBail filename here content XX XX XX XX - enter expected cell contents here. %normal %continue Lachlan. > > Dear all, > > Is it possible to do the whole powder pattern fitting in order to extract > intensities with WPPF and then to use those output file as input files for > EXPO? That is, is it possible to skip few of the first steps in EXPO? Also > I would like to know can I transfrom somehow output file from WPPF to HKL > file for single crystal direct metods program such as SHELXS97. > > Thank you > Jasminka Popovic > Rudjer Boskovic Institute > Zagreb > > -- > Sudjelujte u Iskon Bonus nagradnom programu i osvajajte nagrade. > Saznajte više na web adresi http://www.iskon.biz/bonus/ > > -- ----------------------- Lachlan M. D. Cranswick Contact outside working hours / Coordonnees en dehors des heures de travail: E-mail / courriel: [EMAIL PROTECTED] Home Tel: (613) 584-4226 Mobile/Cell: 613 401 3433 WWW: http://lachlan.bluehaze.com.au/ P.O. Box 2057, Deep River, Ontario, Canada, K0J 1P0 (please use clear titles in any Email - otherwise messages might accidentally get put in the SPAM list due to large amount of junk Email being received. If you don't get an expected reply to any messages, please try again.) (Essayez d'utiliser des titres explicites - sans quoi vos messages pourraient aboutir dans un dossier de rebuts, du fait de la quantite tres importante de pourriels recue. Si vous n'obtenez pas la reponse attendue, merci de bien vouloir renvoyer un message.)
