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sym1979

铁杆木虫 (正式写手)

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专业: 绿色有机化学

[交流] cif有这个c类错误怎么解决呢

DIFMX01_ALERT_2_C  The maximum difference density is > 0.1*ZMAX*0.75
         _refine_diff_density_max given =    0.651
         Test value =    0.600
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
         The relevant atom site should be identified.
如何在'_publ_section_exptl_refinement'中解释呢？

一般情况下the location and subsequent refinement of the O-H and N-H protons，这个加氢模式是不是也要特别提出来的？

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1楼 2009-04-22 19:07:02

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sym1979

铁杆木虫 (正式写手)

应助: 37 (小学生)
金币: 5319.4
散金: 68
红花: 3
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在线: 595.3小时
虫号: 241878
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性别: GG
专业: 绿色有机化学

The maximum residual electron density is larger than normally expected, even after making an allowance for the heaviest element in the structure. This is often an indication that (a) the absorption corrections are inadequate; (b) the overall quality of the data may be poor, leading to spurious peaks and holes of residual electron density; (c) there is twinning which has not been allowed for where overlap from the second twin domain (which may have been ignored in the data collection) causes errors in the intensities of some reflections; (d) the model is incorrect or incomplete in terms of incorrect element assignment, missing atoms or unmodelled or inadequately modelled disorder or solvent atoms.
If you believe you have eliminated all potential causes of this alert, but the maximum residual electron density still remains larger than normally expected, you must specify the name of the nearest atom to this minimum and its distance from the minimum.
在线检测是这个答案，大家都是怎么解决的呢