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投稿ACTAE，检测没有AB错误，上传FCF出现了错误！急急急求指导修改！！ 已有2人参与
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投稿之前检测过，没有AB类错误。上传FCF文件之后，出现以下错误，求指导修改！ Alert level B Crystal system given = triclinic PLAT921_ALERT_1_B R1 in the CIF and FCF Differ by ............... -0.0136 Check PLAT922_ALERT_1_B wR2 in the CIF and FCF Differ by ............... -0.0346 Check PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW > 10 Outliers .... 3 Check Alert level C PLAT761_ALERT_1_C CIF Contains no X-H Bonds ...................... Please Check PLAT762_ALERT_1_C CIF Contains no X-Y-H or H-Y-H Angles .......... Please Check PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 6 Why ? PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 2 Why ? PLAT923_ALERT_1_C S values in the CIF and FCF Differ by ....... -0.375 Check PLAT926_ALERT_1_C Reported and Calculated R1 Differ by ......... -0.0022 Check PLAT927_ALERT_1_C Reported and Calculated wR2 Differ by ......... -0.0033 Check Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF Please Do ! PLAT164_ALERT_4_G Nr. of Refined C-H H-Atoms in Heavy-Atom Struct. 14 Note PLAT199_ALERT_1_G Reported _cell_measurement_temperature ..... (K) 293 Check PLAT200_ALERT_1_G Reported _diffrn_ambient_temperature ..... (K) 293 Check PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 985 Note PLAT982_ALERT_1_G The Zn-f'= 0.312 Deviates from the IT-value 0.284 PLAT983_ALERT_1_G The Zn-f"= 1.467 Deviates from the IT-Value 1.430 |
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2楼2014-03-17 22:24:32
3楼2014-03-18 08:24:54