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【求助】C 类和G类错误求助[100金币]
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晶体学报C的审稿意见，审稿人的意见是: "All alert C have to be clarified"; 编辑的意见是: "in particular, please carefully review and respond to the alerts from the checkCIF/PLATON results." 请大牛们给帮忙解释一下. checkCIF 的结果有C类也有G类, Alert level C STRVA01_ALERT_4_C Flack test results are meaningless. From the CIF: _refine_ls_abs_structure_Flack 0.300 From the CIF: _refine_ls_abs_structure_Flack_su 0.900 PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 3.11 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for C15 -- C16 .. 5.39 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C12 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C3 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C21 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C22 PLAT331_ALERT_2_C Small Average Phenyl C-C Dist. C3 -C13 1.37 Ang. PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 7 PLAT915_ALERT_3_C Low Friedel Pair Coverage ...................... 86.57 Perc. PLAT024_ALERT_4_C Merging of Friedel Pairs is Indicated .......... ! PLAT032_ALERT_4_C Std. Uncertainty in Flack Parameter too High ... 0.90 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 C H4 O Alert level G REFLT03_ALERT_4_G ALERT: MoKa measured Friedel data cannot be used to determine absolute structure in a light-atom study EXCEPT under VERY special conditions. It is preferred that Friedel data is merged in such cases. From the CIF: _diffrn_reflns_theta_max 26.37 From the CIF: _reflns_number_total 6101 Count of symmetry unique reflns 3684 Completeness (_total/calc) 165.61% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 2417 Fraction of Friedel pairs measured 0.656 Are heavy atom types Z>Si present no PLAT432_ALERT_2_G Short Inter X...Y Contact O12 .. C7 .. 2.98 Ang. PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 4 PLAT916_ALERT_2_G Hooft y and Flack x Parameter values differ by . 0.20 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 2 PLAT791_ALERT_4_G Note: The Model has Chirality at C1’ (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C2’ (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C3’ (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C4’ (Verify) R |
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