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qwxluck

银虫 (小有名气)

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[交流] 大家帮帮忙啊，晶体cif文件的AB类错误怎么修改

得一晶体，check后出现以下AB类错误，请问这属于什么问题，怎么修改啊，急啊
Alert level A
PLAT342_ALERT_3_A Low Bond Precision on C-C Bonds ............... 0.1087 Ang
PLAT601_ALERT_2_A Structure Contains Solvent Accessible VOIDS of . 272 A**3
Alert level B ABSMU01_ALERT_1_B The ratio of given/expected absorption coefficient lies outside the range 0.95<>1.05
Calculated value of mu = 1.489 Value of mu given = 1.593
PLAT051_ALERT_1_B Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 6.56 Perc.
PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.6 Ratio
PLAT410_ALERT_2_B Short Intra H...H Contact H3B .. H19A .. 1.85 Ang.

[ Last edited by qwxluck on 2012-3-3 at 01:31 ]

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