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i mean does phenix differentiate in refinment between SN, SN2+ and SN4+?</td></tr></tbody></table></div></blockquote></td></tr></tbody></table></blockquote><div>In the phenix.refine log file look for this section:</div><div>
<br></div><div><div><font class="Apple-style-span" face="'courier new', monospace" size="1">============================== Scattering factors =============================</font></div><div><font class="Apple-style-span" face="'courier new', monospace" size="1"><br>
</font></div><div><font class="Apple-style-span" face="'courier new', monospace" size="1"><br></font></div><div><font class="Apple-style-span" face="'courier new', monospace" size="1">� � � � � � � � ----------X-ray scattering dictionary----------</font></div>
<div><font class="Apple-style-span" face="'courier new', monospace" size="1"><br></font></div><div><font class="Apple-style-span" face="'courier new', monospace" size="1">Number of scattering types: 4</font></div>
<div><font class="Apple-style-span" face="'courier new', monospace" size="1">� Type �Number � �sf(0) � Gaussians</font></div><div><font class="Apple-style-span" face="'courier new', monospace" size="1">� �Zn2+ � � 1 � � 27.88 � � � 1</font></div>
<div><font class="Apple-style-span" face="'courier new', monospace" size="1">� �O � � � 20 � � �7.97 � � � 2</font></div><div><font class="Apple-style-span" face="'courier new', monospace" size="1">� �N � � � 12 � � �6.97 � � � 2</font></div>
<div><font class="Apple-style-span" face="'courier new', monospace" size="1">� �C � � � 33 � � �5.97 � � � 2</font></div><div><font class="Apple-style-span" face="'courier new', monospace" size="1">� sf(0) = scattering factor at diffraction angle 0.</font></div>
<div><font class="Apple-style-span" face="'courier new', monospace" size="1"><br></font></div></div><div>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+).</div>
<div><br></div><div>Ralf</div><div><br></div><div><br></div><div><br></div></div>