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【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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| 如题！ 谢谢了 |
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2楼2010-11-21 16:51:23
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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 |
3楼2010-11-22 16:07:32
4楼2010-11-22 19:13:21