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ÊÇÕâÑùµÄ£¬ÀïÃæstructure_refinement   'ShelXL (Sheldrick, 2015)'ÕâÐÐΪɶ²»ÊÇShelXL (Sheldrick, 2018)ÄØ£¿ÎÒÓõÄÊÇolex2-1.2.7°æ±¾
_reflns_threshold_expression      'I > 2\s(I)'
_computing_cell_refinement        'SAINT (Bruker,2005)'
_computing_data_collection        'SAINT (Bruker, 2005)'
_computing_data_reduction         SAINT
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement   'ShelXL (Sheldrick, 2015)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max          0.939
_refine_diff_density_min          -0.689
_refine_diff_density_rms          0.178
_refine_ls_extinction_coef        0.0115(6)
_refine_ls_extinction_expression  'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_extinction_method      'SHELXL-2018/3 (Sheldrick 2018)'
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2Â¥: Originally posted by HDJ_Tokyo at 2020-12-01 17:59:00
SHELXLµÄ³ÌÐòÒѾ­¸üе½2018/3°æ±¾£¬²»¹ý¸Ã³ÌÐòµÄ×îÐÂÎÄÏ×ÊÇ2015ÄêµÄ¡£Acta Cryst. 2015, C71, 3-8.

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