olex2怎么调用shelxl-2018?
我把shelxl-2018中的shelxl,shelxs,和shelxt都复制到olex2的同一文件夹下,我运行的时候在olex里选择的是shelxL这个选项,但是在cif文件里
是这样的,里面structure_refinement 'ShelXL (Sheldrick, 2015)'这行为啥不是ShelXL (Sheldrick, 2018)呢?我用的是olex2-1.2.7版本
_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)' 返回小木虫查看更多
SHELXL的程序已经更新到2018/3版本,不过该程序的最新文献是2015年的。Acta Cryst. 2015, C71, 3-8.
好的,我知道了,非常感谢
,
那应该是怎么弄?