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[求助]
求:如何修改這幾個A類錯誤
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SYMM005_ALERT_1_A _symmetry_equiv_pos_as_xyz contains invalid data. n.b. Symops such as 'x+0.5,y+0.5,z' are not allowed. They should be 'x+1/2,y+1/2,z'. The following tests will not be performed. CELLZ_01,CHEMW_03,REFLT_03,SYMMG_01,SYMM_02 SYMM005_ALERT_1_A _symmetry_equiv_pos_as_xyz contains invalid data. n.b. Symops such as 'x+0.5,y+0.5,z' are not allowed. They should be 'x+1/2,y+1/2,z'. The following tests will not be performed. CELLZ_01,CHEMW_03,REFLT_03,SYMMG_01,SYMMG_02 PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.000 PLAT091_ALERT_1_A No Wavelength found in CIF - 0.71073 Ang Assumed ? PLAT197_ALERT_1_A Missing cell_measurement_temperature ? PLAT198_ALERT_1_A Missing _diffrn_ambient_temperature |
晶體錯誤收集 |
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第一個和第二個問題是一個問題:對稱性有問題!換空間群試一試! 3. PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.000 采集數(shù)據(jù)的完成度偏低,通常要在0.97 以上。最好是重新收集數(shù)據(jù)。 解決方法:omit 0 50 4 PLAT091_ALERT_1_A No Wavelength found in CIF - 0.71073 Ang Assumed ? 這個應(yīng)該是在測試時候,波長那一欄沒填,你加上就可以了! 5 PLAT197_ALERT_1_A Missing cell_measurement_temperature ? 測試溫度填上! 6 PLAT198_ALERT_1_A Missing _diffrn_ambient_temperature 填上ambient_temperature 就行! |
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