At 20:53 11/11/2006, Vincent Favre-Nicolin wrote: >I'm finishing adding CIF import to FOX. Crystal structure works fine and >I've just begun looking at the powder data part and it seems that some powder >data cifs from Acta Cryst C have wrong weights. See:
At 00:44 14/11/2006, Vincent Favre-Nicolin wrote: > Hmm, caught another few errors in powder data from: >http://scripts.iucr.org/cgi-bin/sendsup?cnor=fa1185&type=powderdata > Some lines which are obviously comments but not beginning with #, and in >the two files the second pattern (2nd bank) misses the head "loop_". I forwarded these questions about IUCr powder CIF's to Mike Hoyland. He tells me that the first 3 files mentioned are apparently non-typical, and the weights given are more to do with author error in constructing the CIF than with IUCr CIF checking, which is routinely done. The errors in the format of the last IUCr file mentioned are being corrected. pdCIFplot that Brian mentioned seems to be a good method for picking up errors that Encifer cannot find. BTW, Juan confirms that FullProf will output CIF files if parameter RPA=-1 (see setup text file fp2k.inf) but of course the format of these should still be checked with Encifer, pdCIFplot etc... Finally Jmol as implemented in ICSD is a good application for drawing structures from CIFs, and measuring bond lengths and angles etc. Drawing the structure is also a good method for checking for obvious errors in the actual CIF co-ordinates, symmetry operations etc. that simple format checking will not find. Alan. _____________________________________________________________ Dr Alan Hewat, ILL Grenoble, FRANCE<[EMAIL PROTECTED]>fax+33.476.20.76.48 +33.476.20.72.13 (.26 Mme Guillermet) http://www.ill.fr/dif/people/hewat/ _____________________________________________________________
