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【求助】CIF 错误处理
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各位虫友,最近解一单晶, run cif 出现下列错误 有关于1,2 B类错误是因为无序(disorder) 但我下指令 simu 0.02 C6 C6' delu 0.2-2 C6 C6' 无法解决 另外第三个 B类错误是因为 接NO3- ,但不知如何处理 请教各为虫友 PLAT213_ALERT_2_B Atom C6 has ADP max/min Ratio ..... 4.10 oblat PLAT213_ALERT_2_B Atom C25 has ADP max/min Ratio ..... 5.00 oblat PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for O3 --------------------------------------------------------------------------------Alert level C STRVA01_ALERT_2_C Chirality of atom sites is inverted? From the CIF: _refine_ls_abs_structure_Flack 0.986 From the CIF: _refine_ls_abs_structure_Flack_su 0.005 PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.26 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N1 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C28 H24 N6 O6 Pb --------------------------------------------------------------------------------Alert level G HYDTR01_ALERT_1_G Extra text has been found in the _refine_ls_hydrogen_treatment fi Explanatory text should be in the _publ_section_refinement field. Hydrogen treatment given as constro Hydrogen treatment identified as constr REFLT03_ALERT_4_G WARNING: Large fraction of Friedel related reflns may be needed to determine absolute structure From the CIF: _diffrn_reflns_theta_max 29.11 From the CIF: _reflns_number_total 5096 Count of symmetry unique reflns 3622 Completeness (_total/calc) 140.70% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1474 Fraction of Friedel pairs measured 0.407 Are heavy atom types Z>Si present yes PLAT033_ALERT_4_G Flack x Parameter Value Deviates from Zero ..... 0.99 PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety C14 PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety C27 PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety C28 |
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