Can anyone advise me how to get the Zn+2 formfactor from atomsf.lib
The input coordinate is given atom type ZN+2 but the formfactor is that
for Zn:
I changed the atom name to Zn+2 but that made no difference...
ATOM 1893 O UNK A 258 -8.934 52.268 49.467 0.00 66.53
O
ATOM 1894 ZN+2 ZN B 1 -10.456 38.580 26.267 1.00 57.36
ZN+2
ATOM 1895 O HOH C 1 -5.932 42.917 25.589 1.00 24.02
O
refmac log says:
loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
N 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663
0.5826 -11.5290
C 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650
51.6512 0.2156
O 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670
32.9089 0.2508
SE 17.0006 2.4098 5.8196 0.2726 3.9731 15.2372 4.3543
43.8163 2.8409
S 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863
56.1720 0.8669
ZN 14.0743 3.2655 7.0318 0.2333 5.1625 10.3163 2.4100
58.7097 1.3041
Eleanor
