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patent至尊木虫 (正式写手)
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20个金币求助：如何消除一下C,G级错误,谢谢
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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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zhousm
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6楼2008-09-23 04:37:19
xi2004
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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 这几个可能要改一下. 其他不改没关系. |
7楼2008-09-23 08:21:43
