i mean does phenix differentiate in refinment between SN, SN2+ and SN4+? |
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In the phenix.refine log file look for this section:
============================== Scattering factors =============================
----------X-ray scattering dictionary----------
Number of scattering types: 4
Type Number sf(0) Gaussians
Zn2+ 1 27.88 1
O 20 7.97 2
N 12 6.97 2
C 33 5.97 2
sf(0) = scattering factor at diffraction angle 0.
The "Type" is exact including charge. The label is one of the entries from Int Tab Vol C Tab. 6.1.1.4. For SN this is your list above (SN, SN2+, SN4+).
Ralf