Re: [sdpd] CCP14: bugfix update of Chekcell for Windows

[ouyang...@mail.chem.tamu.edu]

Hi follow checkcell/refinecell users,
Where to flag the crystal system constraint in the refine cell?  I refined the cell as
tetragonal, but the cell did not get constraint and the refined cell became orthorhombic!
Is this a bug? Here is my refinement result header:

cotqspk.txt p42/ncm
----------------------------------------------------
Number of reflections     : 24
Refinement constraints    : NO
^^^^^^^^^^^^^^^^^^^^^^^^^^^
Initial values    : (Refinement flags on 2nd line)
   Zero  Lambda     a       b       c     alpha   beta  gamma
 .00000  1.54060 17.2308 17.2308  8.5190  90.00  90.00  90.00
   1.    0.       1.      0.      1.       0.     0.     0.
Volume (A**3) :  2529.295

Final values      : (Standard errors on 2nd line)
   Zero  Lambda     a       b       c     alpha   beta  gamma
 .02474  1.54060 17.2320 17.2308  8.5302  90.00  90.00  90.00
                            ^^^^^^^^^^^^^^
 .00280   .00000   .0210   .0000   .0021    .00    .00    .00
Volume (A**3) :  2532.789
.........
Any hint?

Sean X. Ouyang Ph.D.
Department of Chemistry
Texas A&M University



L.M.D.Cranswick...@dl.ac.uk wrote:

> There is a minor bugfix update of the Chekcell for Windows
> graphical powder indexing helper tool.
> (part of the LMGP suite for Windows by Jean Laugier and
> Bernard Bochu)
>
> The Change button of the "Current values" dialog box did
> not work properly. This has now been fixed..
>
> Chekcell download and tutorials information:
> http://www.ccp14.ac.uk/tutorial/lmgp/index.html
>
> Download sites:
>  http://www.ccp14.ac.uk/ccp/web-mirrors/lmgp-laugier-bochu/
>  http://ccp14.sims.nrc.ca/ccp/web-mirrors/lmgp-laugier-bochu/
>  ftp://ftp.minerals.csiro.au/pub/xtallography/ccp14/ccp/web-mirrors/lmgp-laugier-bochu/
>
> ----
>
> Chekcell interlinks into the Crysfire Powder Indexing suite by
> Robin Shirley, allowing graphical interpretation of the results
> and automatic "best cell/spacegroup" selection options.
>
> Crysfire information
>   http://www.ccp14.ac.uk/tutorial/crys/index.html
>
> Lachlan.
>
> --
> Lachlan M. D. Cranswick
>
> Collaborative Computational Project No 14 (CCP14)
>     for Single Crystal and Powder Diffraction
> Daresbury Laboratory, Warrington, WA4 4AD U.K
> Tel: +44-1925-603703  Fax: +44-1925-603124
> E-mail: l.cranswick...@dl.ac.uk  Ext: 3703  Room C14
>                            http://www.ccp14.ac.uk
>
>