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PLAT920_ALERT_1_A Theta(Max) in CIF and FCF Differ by ........... 2.92 Deg.
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zhang0821

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Originally posted by xi2004 at 2010-12-13 01:50:56:
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zhang0821

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Originally posted by xi2004 at 2010-12-13 08:06:41:
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1. According to the Notes for Authors for Acta Cryst E please  place a copy of the refinement instruction file (SHELXL res file ) in the cif item (change question mark to the res file content).

_iucr_refine_instruction_details section
;
?
;


Õâ¸öÊÇʲôÒâ˼ ÎÒµÄcifÀïÒѾ­ÓÐÁËÏÂÃæµÄÒ»¶Î£¬ÎªÊ²Ã´±à¼­»¹ÒªÎÒ¼Óthe refinement instruction fileÔÚcifÎļþÀïÄØ

_computing_cell_refinement        
;
CrysAlisPro
;
_computing_data_collection        
;
CrysAlisPro (Oxford Diffraction, 2006)
;
_computing_data_reduction         
;
CrysAlisPro
;
_computing_molecular_graphics     
;
OLEX2 (Dolomanov, 2009)
;
_computing_publication_material   
;
OLEX2
;
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)'

2. Arrange the atoms in the cif file in some reasonable order.
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