From:   SMTP%"rimell@miller78.freeserve.co.uk" 25-OCT-2000 22:14:05.94
To:     "Jeremy Karl Cockcroft" <cockcroft@img.cryst.bbk.ac.uk>
CC:     "Miller, Kennedy" <KMiller@brand-rex.com>
Subj:   Re: HTML trial

Thanks for your help Jeremy, - it is much appreciated feedback.

I will cut down the extension names, but all my figures are stored in the
same folder as my web pages, is this what you meant by 'directory'?.  I
haven't used any sub-folders so to speak, but I will make a new folder on my
desktop for the project and store everything in that folder and see if it
helps.

I have reassessed my results for dataA refinement and now have a strategy
that appears to work more efficiently, however I am having problem with the
next section regarding the datafile B.  When I use my parameters produced
from datasetA and apply it to dataset B, I refine to an Rp value of approx
19, Rwp of 27.  However, using similar strategy with the monoclinic
lattices, I can only reach Rp's of 24.  I am refining the 1/4, and 3/4 z
values of each atom and have added O(4) with a -z value to O(3).
Am I missing something obvious?  i.e should I alter my starting z values to
reflect x,y and z  as general co-ordinates.
Also, when changing from P21/n to P21/a, I swapped the a and b lattice
parameter starting values around and the x and y values of the O(1) and O(2)
atoms, but this did not seem to have too much of an effect.
I assume the point of this refinement is to achieve a refinement that is
better than that achieved from the datasetA parameters, but I cannot do this
at the moment.  My R values are 5-6% short of the other refinement - surely
this is not the point of the exercise

PS please could you reply to myself at this email address and at my work
address ('Reply to all') so that I can access any replies when at work

thanks again

kennedy

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