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yfw66

银虫 (小有名气)

应助: 0 (幼儿园)
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虫号: 1101435
注册: 2010-09-17
性别: GG
专业: 固体无机化学

[交流] 你们见过这么多错误吗？？啊！！！已有7人参与

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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