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meiyingpan

银虫 (小有名气)

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[交流] 【求助】C 类和G类错误求助[100金币]

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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