Hi,
I would like to discuss a couple of questions raised by a referee;-(
I am not sure if it is ethical or not - I thought it is better to ask
the way than .....
1.
I have used very (very very)small amount of sample to collect a powder
pattern and I have corrected possible graininess with spherical
harmonics to account for small discrepancies in some of the peaks (to
give an idea - the Rwp decreased only 1% on correction - if the numbers
mean anything). Is it possible to estimate the level of preferred
orientation, if one uses a spherical harmonics correction? (I know
preferred orientation is not the right term to use here, in the first
place)
2.
The data I have collected is on a image plate (only one frame). Also, I
have used a z-matrix (rigid body) and allowing small meaningful changes
in bond lengths, angles, and torsions, i.e., z-matrix of the type (in
TOPAS):
A1
X2 A1 1.855 min 1.8 max 1.9
X3 X2 1.649 min 1.6 max 1.7 A1 114.987 min 113 max 116
X4 X3 1.649 min 1.6 max 1.7 X2 x4x3x2 122.80 min 122 max 123 A1
169.5 min 160 max 175
........................
........................
........................
........................
In such a case, is it possible to give (any meaningful) Standard
Uncertainties for the atom positions, (also) given the fact that the
atoms are not refined independently?
Thanks for any wise comments in advance,
Bhuv
------------------------
N. Bhuvanesh
Texas A&M Univ.
Coll. Stn., TX
------------------------
__________________________________
Do you Yahoo!?
Make Yahoo! your home page
http://www.yahoo.com/r/hs
