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liujian05

至尊木虫 (著名写手)

应助: 15 (小学生)
金币: 21371.3
散金: 62
红花: 7
帖子: 2025
在线: 253.8小时
虫号: 756843
注册: 2009-04-24
性别: GG
专业: 有机合成

求助

我也做了个晶体，但检查时提示有错误:
Alert level A
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
我是学有机的，对晶体结构解析一窍不通，哪位高手能帮忙处理或解释一下，谢谢了。