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[sdpd] question:cell paramaters calculation?
Hello all,
I have some questions regarding the calculations of
cell parameters: so by using dicvol91 for my sample I
get the following paramters:
a= 7.7302
b= 11.8153
c=6.3006
betha=109.955
M(20)=10.2
F(20)=6.3 (0.0106,301)
after that I used chekcell programe ( refinement
calculation)I have this results which can be seen
below: I have new valus (final value) for all
parameters so my questions is: which valus I have to
take: the dicvol or the checkcell program or I have to
run a gain dicvol program with the new peaks corrected
by the 2T zero shift.
thanks
-------------- some lignes of checkcell
result---------
Number of reflections : 32
Refinement constraints : NO
Standard error : .8646
-3 5 4 74.357 74.346 74.332
.014
Sqrt(Sum(Th O-C)**2)/(Nref-Npar)) = .005952
e/R(°) Lambda a b c alpha beta gamma Vol
Initial 0 1.54056 7.7302 11.8153 6.3006 90 109.96 90
540.91
Final 0.01329 1.54056 7.7337 11.8258 6.3013 90 109.9
90 541.9
Sigmas 0.0013 1.54056 0.0006 0.0008 0.0004 0 0 0
0.8646
H K L 2T(Obs) 2T-Zero 2Th(Cal)
Dif DoCor. DCalc
1 0 0 12.18 12.167 12.161 0.006 7.2684 7.272
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