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qau204

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虫号: 677435

[交流] 200金币求解析一个单晶

一个纯有机单晶，基本结构已经解出来，就是有几个A,B类错误搞不定，求助高手帮忙，急着写文章，金币不多，愿全部奉送，谢谢了先
Alert level A
PLAT222_ALERT_3_A Large Non-Solvent H    Ueq(max)/Ueq(min) ...    9.61 Ratio
PLAT601_ALERT_2_A Structure Contains Solvent Accessible VOIDS of .    230.00 A**3
PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as .    mixed
PLAT122_ALERT_1_A No _symmetry_space_group_name_H-M Given ........
Alert level B

DIFMX01_ALERT_2_B  The maximum difference density is > 0.1*ZMAX*1.00
         _refine_diff_density_max given =    0.968
         Test value =    0.800
PLAT094_ALERT_2_B Ratio of Maximum / Minimum Residual Density ....    4.03
PLAT097_ALERT_2_B Large Reported Max.  (Positive) Residual Density    0.97 eA-3
PLAT414_ALERT_2_B Short Intra D-H..H-X    H4    ..  H28C ..    1.89 Ang.
PLAT420_ALERT_2_B D-H Without Acceptor    O4    - H4    ...       ?

[ Last edited by qau204 on 2009-12-16 at 17:06 ]

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1楼2009-12-16 15:32:00

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huahua1216

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Originally posted by xi2004 at 2009-12-17 09:17:
DIFMX01_ALERT_2_B  The maximum difference density is > 0.1*ZMAX*1.00
         _refine_diff_density_max given =    0.968
         Test value =    0.800
密度测试值与计算值差别太大。应 ...