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小木虫论坛-学术科研互动平台 » 材料区 » 晶体 » CIF专栏 » 【求助】CIF文件中有A. B. C. G. 类错误，想请坛里的高手帮忙精修一下！
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红叶天雨星

金虫 (著名写手)

[交流] 【求助】CIF文件中有A. B. C. G. 类错误，想请坛里的高手帮忙精修一下！

如题！ 谢谢了
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1楼 2010-11-21 13:35:59
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fmopily

铁杆木虫 (正式写手)
红叶天雨星(金币+5): 2010-11-22 16:00:42
你把错误写出来   让大家看看
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2楼2010-11-21 16:51:23
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红叶天雨星

金虫 (著名写手)
审稿人意见：
There are some issues with the cif files. Level A alerts have to be answered in the cif AND dealt with in the paper. There is one A level alert in both cif files. In this case it would be appropriate to delete the "_exptl_crystal_density_meas"-line in the cif file, since you didn't measure the density experimentally.
There is an issue with absorption correction as can be seen from the C level alerts. Please give the appropriate absorption correction method.
Please correct the moiety formula and Z according to the corresponding C level alerts and use either an author response form for the other C level alerts to explain the problems or solve the problems.
G level alerts are usually not very important, but deleting torsion angles from the cif file should be performed according to what is proposed in the G level alert
section.

CIF文件1检查：
Alert level A
DENSX01_ALERT_1_A  The ratio of the calculated to measured crystal density
            lies outside the range 0.80 <> 1.20
            Calculated density =      1.620
            Measured density   =      0.000

Alert level C
ABSTY03_ALERT_1_C  The _exptl_absorpt_correction_type has been given as none.
            However values have been given for Tmin and Tmax. Remove
            these if an absorption correction has not been applied.
  From the CIF: _exptl_absorpt_correction_T_min   0.832
  From the CIF: _exptl_absorpt_correction_T_max   0.890
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98      
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.50 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C8     
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C2     -   C5     ...       1.53 Ang.
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio
PLAT731_ALERT_1_C Bond    Calc     0.84(2), Rep    0.839(9) ......       2.22 su-Ra
              O5   -H5B     1.555   1.555                    #         39      
PLAT731_ALERT_1_C Bond    Calc     0.84(2), Rep    0.840(9) ......       2.22 su-Ra
              O6   -H6A     1.555   1.555                    #         41      

Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         12      
PLAT154_ALERT_1_G The su’s on the Cell Angles are Equal  (x 10000)        400 Deg.
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K   
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K   
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         35     
            O1  -NI1 -N1  -C15  -143.60  1.20   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         40     
            O1  -NI1 -N1  -C11    33.20  1.30   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         55     
            O7  -NI1 -N2  -C6   -153.20  1.20   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         60     
            O7  -NI1 -N2  -C10    26.50  1.30   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         64     
            N1  -NI1 -O1  -C4     38.30  1.30   1.555   1.555   1.555   1.555   

CIF文件2检查：
Alert level A
DENSX01_ALERT_1_A  The ratio of the calculated to measured crystal density
            lies outside the range 0.80 <> 1.20
            Calculated density =      1.692
            Measured density   =      0.000
Alert level B
PLAT731_ALERT_1_B Bond    Calc     0.85(5), Rep   0.853(10) ......       5.00 su-Ra
              O6   -H6A     1.555   1.555                    #         80      

Alert level C
ABSTY03_ALERT_1_C  The _exptl_absorpt_correction_type has been given as none.
            However values have been given for Tmin and Tmax. Remove
            these if an absorption correction has not been applied.
  From the CIF: _exptl_absorpt_correction_T_min   0.882
  From the CIF: _exptl_absorpt_correction_T_max   0.896
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98      
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.01      
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C30    -   C34    ...       1.53 Ang.
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio
PLAT195_ALERT_1_C Missing _cell_measurement_theta_max   datum ....          ?
PLAT196_ALERT_1_C Missing _cell_measurement_theta_min   datum ....          ?
PLAT731_ALERT_1_C Bond    Calc     0.85(3), Rep   0.849(10) ......       3.00 su-Ra
              O4   -H4A     1.555   1.555                    #         77      
PLAT731_ALERT_1_C Bond    Calc     0.85(3), Rep   0.847(10) ......       3.00 su-Ra
              O5   -H5A     1.555   1.555                    #         78      
PLAT731_ALERT_1_C Bond    Calc     0.84(3), Rep   0.838(10) ......       3.00 su-Ra
              O5   -H5B     1.555   1.555                    #         79      
PLAT731_ALERT_1_C Bond    Calc     0.84(3), Rep   0.839(10) ......       3.00 su-Ra
              O10  -H10A    1.555   1.555                    #         81      
PLAT731_ALERT_1_C Bond    Calc     0.84(3), Rep   0.842(10) ......       3.00 su-Ra
              O10  -H10B    1.555   1.555                    #         82      

Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          8     
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K   
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K   
PLAT794_ALERT_5_G Note: Tentative Bond Valency for Cd1     .......       2.04
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3楼2010-11-22 16:07:32
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fanghua3062

铁杆木虫 (小有名气)
★
红叶天雨星(金币+5):谢谢 2010-11-22 21:58:44
yanhualover(金币+1):谢谢交流 2010-11-22 23:52:52
两个A类错误修改：你打cif文件找到_exptl_crystal_density_meas   一行，将后面的0.00O改为？
把你的吸收校正方法填到_exptl_absorpt_correction_type 的后面。
再检查一下你的分子式和Z值是否正确。
对照G类错误提示将那些扭转角从cif中删掉。
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4楼2010-11-22 19:13:21
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