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【有奖交流】积极回复本帖子，参与交流，就有机会分得作者 patent 的 15 个金币

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patent

至尊木虫 (正式写手)

应助: 3 (幼儿园)
金币: 14127.5
散金: 20
帖子: 458
在线: 847.4小时
虫号: 57321
注册: 2005-01-29
性别: GG
专业: 合成药物化学

[交流] 30个金币求助：如何消除一下A,c,G级错误？谢谢！

做了个单晶，cif检查出现以下错误，请问该怎样修正呀，我刚接触这门学科，很多东西都不懂，望高手不吝赐教，万分感谢!!!!!!!!!!!!!!!!!!!!!!!!!

Alert level A
PLAT112_ALERT_2_A ADDSYM Detects Additional (Pseudo) Symm. Elem...       2
PLAT112_ALERT_2_A ADDSYM Detects Additional (Pseudo) Symm. Elem...       2
PLAT113_ALERT_2_A ADDSYM Suggests Possible Pseudo/New Space-group. P212121
PLAT035_ALERT_1_A No _chemical_absolute_configuration info given .       ?
Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......    0.97
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...       6
PLAT420_ALERT_2_C D-H Without Acceptor    N4    - H4N ...       ?
PLAT420_ALERT_2_C D-H Without Acceptor    N8    - H8N ...       ?
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ ....       ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....       ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............    2.00 Ratio
PLAT194_ALERT_1_C Missing _cell_measurement_reflns_used datum ....       ?
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 Please check that the estimate of the number of Friedel pairs is
         correct. If it is not, please give the correct count in the
         _publ_section_exptl_refinement section of the submitted CIF.
         From the CIF: _diffrn_reflns_theta_max          25.03
         From the CIF: _reflns_number_total             6605
         Count of symmetry unique reflns       3697
         Completeness (_total/calc)          178.66%
         TEST3: Check Friedels for noncentro structure
         Estimate of Friedel pairs measured    2908
         Fraction of Friedel pairs measured    0.787
         Are heavy atom types Z>Si present       yes
PLAT791_ALERT_4_G Confirm the Absolute Configuration of C10 ...       R
PLAT791_ALERT_4_G Confirm the Absolute Configuration of C30 ...       R

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