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amyxudi

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[求助] 该B类错误是怎么回事？已有2人参与

Checkcif里：
Alert level B
PLAT035_ALERT_1_B No _chemical_absolute_configuration info given .    Please Do !
PLAT230_ALERT_2_B Hirshfeld Test Diff for O1    --  C7    ..       8.0 su
And 2 other PLAT230 Alerts
Less ...
PLAT230_ALERT_2_B Hirshfeld Test Diff for O1    --  C9    ..    10.5 su
PLAT230_ALERT_2_B Hirshfeld Test Diff for N1    --  C8    ..       7.5 su

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1楼2014-10-14 17:31:56

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电子跃迁

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引用回帖:

9楼: Originally posted by amyxudi at 2014-10-16 11:02:28
输入到ins文件中？...

第一个alert 是在ins里手动输入下面其中一个吗（根据实际情况选择）
  Options are 'rm', 'ad', 'rmad', 'syn', 'unk' or '.'
rm : absolute configuration established by the structure determination
      of a compound containing a chiral reference molecule of known
      absolute configuration.
ad : absolute configuration established by anomalous dispersion effects
      in diffraction measurements on the crystal.
rmad : absolute configuration established by the structure determination
      of a compound containing a chiral reference molecule of known
      absolute configuration and confirmed by anomalous dispersion
      effects in diffraction measurements on the crystal.
syn  : absolute configuration has not been established by anomalous
      dispersion effects in diffraction measurements on the crystal.
      The enantiomer has been assigned by reference to an unchanging
      chiral centre in the synthetic procedure.
unk  : absolute configuration is unknown, there being no firm chemical
      evidence for its assignment to hand and it having not been
      established by anomalous dispersion effects in diffraction
      measurements on the crystal. An arbitrary choice of enantiomer
      has been made.
. : inapplicable.