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liujian05

至尊木虫 (著名写手)

应助: 15 (小学生)
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虫号: 756843
注册: 2009-04-24
性别: GG
专业: 有机合成

[交流] 指点一下，怎么修正两个晶体的A级错误，谢谢了

（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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