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[sdpd] overlapping reflections / preferred orientation
Hello All,
I am currently trying to solve the structure of an unknown
Cu compound using FOX. The problem I am having is that
although I am conviced that I should have layers or stacks
of Cu (due to the magnetic measurements I have made) all
the possible solutions that are proposed show an
unchemical copper distribution (with regard to the Cu
network and the O coordnation). This could be normal if I
wasn't having a fit with quite good figures of merit (so I
say...). I believe the problem arises because the two
highest intensity peaks at 13 and 29 degrees (CuKalfa12)
are due to (2) overlapping reflections (this is a
triclinic cell with two close lattice parameters) and
therefore FOX tries to add electron density to the other
HKL plane... The question I have is: can I be right? and
is there any way around it? and (this is a FOX question)
can I edit the HKL file so I force one reflection at a
time to be responsible for the intensity?
Of course any other suggestions would be welcome
On another note a "theoretical question": in the same way
one can derive the zero shift on a diffraction pattern by
harmonic analysis without an internal standard, is there a
way to derive a possible preferred orientation vector
without a structural model? and where can I learn more
about that?
thanks for your attention, if you read this far..
Antonio
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