From:   GORDON::COCKCROFT    "Jeremy Karl Cockcroft (Tel. 0171-631-6800)" 11-OCT-2000 15:41:37.64
To:     SMTP%"sianc.davies@bbsrc.ac.uk"
CC:     COCKCROFT
Subj:   RE: project

Dear Sian,

For the low symmetry refinements, you need to start with the best model
you have using the limited data range and the orthorhombic space
group. You then need to make suitable changes to the parameter file
for the two possible monoclinic cases. You may need to make the beta
angle very slightly off 90deg., say 90.2 or 89.8 - though this depends
a bit on the software. You will need to vary a,b,c, and beta since
for the P21/n case (though b should be virtually unchanged from the
orthorhombic case). Likewise with the second monoclinic refinement.
Note only one of these two case can be the correct solution.

I will do the refinements quickly again to refresh my memory of what happens
exactly and email again.

Jeremy.

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