shelx单晶结构解析.pptVIP

Final R indices (gt)：R1=0.0479 Example 3: Pseudo six-fold twin K2SO4: 直接法解结构失败 真实结构： Pnma CELL 0.71073 7.4730 5.7880 10.0320 90.000 90.000 90.000 TWIN law: (-1 0 0 0 0.5 0.5 0 1.5 -0.5) (-1 0 0 0 -0.5 0.5 0 1.5 0.5) BASF 0.35 0.25 _refine_ls_R_factor_all 0.0325 _refine_ls_R_factor_gt 0.0297 _refine_ls_wR_factor_ref 0.0921 _refine_ls_wR_factor_gt 0.0904 _refine_ls_goodness_of_fit_ref 1.236 _refine_ls_restrained_S_all 1.236 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 4、Non-me