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yfw66银虫 (小有名气)
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你们见过这么多错误吗？？啊！！！ 已有7人参与
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一个晶体，最后解到R值0.07左右，接不下去了。但是老师说数据还可以，并且让我试着写文章，发ACTA C。我用platon一检测cif文件，汗滴滴的…… 错误啊！！！这怎么办呢？ 呼唤高手，高手 …… Format: alert-number_ALERT_alert-type_alert-level text 043_ALERT_1_A Check Reported Molecular Weight ................ 1914.27 044_ALERT_1_A Calculated and Reported Dx Differ .............. ? 051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 89.71 Perc. 122_ALERT_1_A No _symmetry_space_group_name_H-M Given ........ ? 306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... OW1 306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... OW2 306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... OW3 306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... OW4 306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... OW5 306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... OW6 306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... OW7 306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... OW8 306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... OW9 306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... OW10 306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... OW11 306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... OW14 306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... OW15 306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... OW16 #============================================================================== 052_ALERT_1_B Info on Absorption Correction Method Missing ... ? 212_ALERT_2_B ADP of Atom O4# is N.P.D. or (nearly) 2D ... ? 910_ALERT_3_B Missing # of FCF Reflections Below Th(Min) ..... 12 934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers . 1 #============================================================================== 041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? 097_ALERT_2_C Large Reported Max. (Positive) Residual Density 1.82 eA-3 911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 12 912_ALERT_4_C Missing # of FCF Reflections Above STh/L= 0.600 21 #============================================================================== 083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 23.09 128_ALERT_4_G Alternate Setting of Space-group P21/c ....... P21/n 432_ALERT_2_G Short Inter X...Y Contact OW4 .. B6 .. 2.84 Ang. 432_ALERT_2_G Short Inter X...Y Contact OW7 .. B8 .. 2.95 Ang. #============================================================================== ALERT_Level and ALERT_Type Summary ================================== 18 ALERT_Level_A = Most Likely a Serious Problem - Resolve or Explain 4 ALERT_Level_B = A Potentially Serious Problem - Consider Carefully 4 ALERT_Level_C = Check. Ensure it is Not caused by an Omission or Oversight 4 ALERT_Level_G = General Info/Check that it is not Something Unexpected 6 ALERT_Type_1 CIF Construction/Syntax Error, Inconsistent or Missing Data. 19 ALERT_Type_2 Indicator that the Structure Model may be Wrong or Deficient. 3 ALERT_Type_3 Indicator that the Structure Quality may be Low. 2 ALERT_Type_4 Improvement, Methodology, Query or Suggestion. #============================================================================== [ Last edited by yfw66 on 2012-1-6 at 21:21 ] |
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yfw66
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送鲜花一朵 
7楼2012-01-07 10:25:19
要鱼妃的鱼
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先修再说吧 2楼2012-01-06 23:21:22
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3楼2012-01-06 23:36:54
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我是来学习的…… 4楼2012-01-07 08:03:40
