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Refinement of the hydroxyl H atoms is not consistent. The Uiso for H3B
has been allowed to refine. The Uiso for all water Hydrogen atoms are
0.111 and not 1.2 or 1.5 times the parent atoms. Therefore, the refinement
has not been handled properly. Please re-refine the structure and revise
both the cif and fcf files.
cifÀïÊý¾ÝÊÇÕâÑùµÄ:
H2WA H 0.381(3) 0.126(2) 0.227(2) 0.111 Uiso 1 1 d D . .
H2WB H 0.361(4) 0.0561(11) 0.212(2) 0.111 Uiso 1 1 d D . .
H3WB H 0.502(3) 0.745(2) 0.495(2) 0.111 Uiso 1 1 d D . .
H1WA H 0.035(3) 0.439(2) 0.242(2) 0.111 Uiso 1 1 d D . .
H1WB H 0.044(4) 0.5137(11) 0.253(2) 0.111 Uiso 1 1 d D . .
H3WA H 0.603(3) 0.735(2) 0.516(2) 0.111 Uiso 1 1 d D . .
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Originally posted by jiangqibai at 2010-10-17 14:50:00:
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