So, what I have done so far was to replace Ti in the Atoms file by Ni but it is not clear to me what I need to change in order to test outer-sphere vs inner-sphere complexes of Ni.Hi Bruce,Thanks for your reply. I am familiar with outer-sphere complexation and how it works but I am much less familiar with Artemis and how such question can be approached. In the past we used Excurve and DL-Excurve where you can simply name the backscatter with initial estimates of N and R but without any need for STRUCTURE. Now, having moved away from these tools into Demeter and Artemis I am trying to learn rather than asking people to do work for me!
space = P b c n
a = 8.71280 b = 5.23270 c = 14.48700
alpha = 90.00000 beta = 90.00000 gamma = 90.00000
rmax = 7.84905 core = Ti
# polarization = 0.0 0.0 0.0
shift = 0.00000 0.00000 0.00000
atoms
# el. x y z tag
Na 0.06430 0.64500 0.15370 Na
Ti 0.15130 0.13220 0.33090 Ti
Si 0.34210 0.29610 0.52670 Si
O 0.00000 0.00600 0.25000 O1
O 0.18170 0.44070 0.27580 O2
O 0.33360 0.29670 0.41520 O3
O 0.00890 0.24280 0.42800 O4
O 0.23570 0.05980 0.56700 O5Thanks,G