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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 |
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