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liujian05至尊木虫 (著名写手)
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[交流]
指点一下，怎么修正两个晶体的A级错误，谢谢了
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（1）. EXPT005_ALERT_1_A _exptl_crystal_description is missing Crystal habit description. The following tests will not be performed. CRYSR_01 EXPT010_ALERT_1_A _exptl_crystal_colour (_pd_char_colour for powder) is missing Crystal colour. The following tests will not be performed. CRYSC_01 PLAT035_ALERT_1_A No _chemical_absolute_configuration info given . ? ________________________________________ Alert level C ABSTY02_ALERT_1_C An _exptl_absorpt_correction_type has been given without a literature citation. This should be contained in the _exptl_absorpt_process_details field. Absorption correction given as multi-scan 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 1.100 PLAT024_ALERT_4_C Merging of Friedel Pairs is Indicated .......... ! PLAT032_ALERT_4_C Std. Uncertainty in Flack Parameter too High ... 1.10 PLAT048_ALERT_1_C MoietyFormula Not Given ........................ ? PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT195_ALERT_1_C Missing _cell_measurement_theta_max datum .... ? PLAT196_ALERT_1_C Missing _cell_measurement_theta_min datum .... ? ________________________________________ 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 25.49 From the CIF: _reflns_number_total 3642 Count of symmetry unique reflns 2118 Completeness (_total/calc) 171.95% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1524 Fraction of Friedel pairs measured 0.720 Are heavy atom types Z>Si present no PLAT066_ALERT_1_G Predicted and Reported Transmissions Identical . ? PLAT791_ALERT_4_G The Model has Chirality at C3 (Verify) .... S PLAT791_ALERT_4_G The Model has Chirality at C6 (Verify) .... R PLAT791_ALERT_4_G The Model has Chirality at C15 (Verify) .... R （2）. EXPT005_ALERT_1_A _exptl_crystal_description is missing Crystal habit description. The following tests will not be performed. CRYSR_01 EXPT010_ALERT_1_A _exptl_crystal_colour (_pd_char_colour for powder) is missing Crystal colour. The following tests will not be performed. CRYSC_01 PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 8.55 Ratio PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 8.81 Ratio PLAT035_ALERT_1_A No _chemical_absolute_configuration info given . ? ________________________________________ Alert level B PLAT213_ALERT_2_B Atom C19 has ADP max/min Ratio ............. 4.20 prola ________________________________________ Alert level C ABSTY02_ALERT_1_C An _exptl_absorpt_correction_type has been given without a literature citation. This should be contained in the _exptl_absorpt_process_details field. Absorption correction given as multi-scan STRVA01_ALERT_4_C Flack parameter is too small From the CIF: _refine_ls_abs_structure_Flack -4.000 From the CIF: _refine_ls_abs_structure_Flack_su 2.000 PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 46 Perc. PLAT213_ALERT_2_C Atom O5 has ADP max/min Ratio ............. 3.40 prola PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 2.96 Ratio PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for O5 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C11 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C13 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.21 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 8 PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 52.00 A**3 PLAT024_ALERT_4_C Merging of Friedel Pairs is Indicated .......... ! PLAT032_ALERT_4_C Std. Uncertainty in Flack Parameter too High ... 2.00 PLAT033_ALERT_4_C Flack x Parameter Value Deviates from Zero ..... -4.00 PLAT048_ALERT_1_C MoietyFormula Not Given ........................ ? PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT234_ALERT_4_C Large Hirshfeld Difference O5 -- C19 .. 0.22 Ang. ________________________________________ 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 25.48 From the CIF: _reflns_number_total 3607 Count of symmetry unique reflns 2073 Completeness (_total/calc) 174.00% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1534 Fraction of Friedel pairs measured 0.740 Are heavy atom types Z>Si present no PLAT066_ALERT_1_G Predicted and Reported Transmissions Identical . ? PLAT180_ALERT_4_G Check Cell Rounding: # of Values Ending with 0 = 3 PLAT791_ALERT_4_G The Model has Chirality at C6 (Verify) .... S PLAT791_ALERT_4_G The Model has Chirality at C7 (Verify) .... R PLAT791_ALERT_4_G The Model has Chirality at C12 (Verify) .... S |
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paopaomeng
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