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patent

至尊木虫 (正式写手)

应助: 3 (幼儿园)
金币: 14124.5
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] 20个金币求助：如何消除一下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 C
PLAT220_ALERT_2_C Large Non-Solvent C    Ueq(max)/Ueq(min) ...    3.46 Ratio
PLAT222_ALERT_3_C Large Non-Solvent H    Ueq(max)/Ueq(min) ...    3.74 Ratio
PLAT241_ALERT_2_C Check High    Ueq as Compared to Neighbors for       C18
PLAT242_ALERT_2_C Check Low    Ueq as Compared to Neighbors for       C2
PLAT242_ALERT_2_C Check Low    Ueq as Compared to Neighbors for       C37
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....    2.16
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...       6
PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of .    67.00 A**3
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
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....       ?
PLAT154_ALERT_1_C The su's on the Cell Angles are Equal  (x 10000)       400 Deg.

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          25.00
         From the CIF: _reflns_number_total             6219
         Count of symmetry unique reflns       3846
         Completeness (_total/calc)          161.70%
         TEST3: Check Friedels for noncentro structure
         Estimate of Friedel pairs measured    2373
         Fraction of Friedel pairs measured    0.617
         Are heavy atom types Z>Si present       yes
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......       3
PLAT791_ALERT_4_G Confirm the Absolute Configuration of C11 ...       R
PLAT791_ALERT_4_G Confirm the Absolute Configuration of C32 ...       R

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