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4Â¥: Originally posted by jidongzhang at 2012-08-15 08:58:20
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5Â¥2012-08-15 17:36:29
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Alert level A
DIFMN02_ALERT_2_A  The minimum difference density is < -0.1*ZMAX*2.00
            _refine_diff_density_min given =     -7.331
            Test value =     -6.000
RFACG01_ALERT_3_A  The value of the R factor is > 0.20
            R factor given   0.216
RFACR01_ALERT_3_A  The value of the weighted R factor is > 0.45
            Weighted R factor given   0.494
PLAT043_ALERT_1_A Check Reported Molecular Weight ................     108.40      
PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .      68.85 Perc.
PLAT053_ALERT_1_A Minimum Crystal Dimension Missing (or Error) ...          ?
PLAT054_ALERT_1_A Medium  Crystal Dimension Missing (or Error) ...          ?
PLAT055_ALERT_1_A Maximum Crystal Dimension Missing (or Error) ...          ?
PLAT078_ALERT_1_A No H-atoms, but _solution_hydrogens reported as        geom     
PLAT079_ALERT_1_A No H-atoms, but _hydrogen_treatment reported as       mixed     
PLAT082_ALERT_2_A High R1 Value ..................................       0.22      
PLAT084_ALERT_2_A High wR2 Value .................................       0.49      
PLAT098_ALERT_2_A Large Reported Min.  (Negative) Residual Density      -7.33 eA-3
PLAT122_ALERT_1_A No _symmetry_space_group_name_H-M Given ........          ?
PLAT234_ALERT_4_A Large Hirshfeld Difference C10    --  C11     ..       0.37 Ang.
PLAT241_ALERT_2_A Check High      Ueq as Compared to Neighbors for         C7     
PLAT241_ALERT_2_A Check High      Ueq as Compared to Neighbors for        C10     
PLAT241_ALERT_2_A Check High      Ueq as Compared to Neighbors for        C11     
--------------------------------------------------------------------------------Alert level B
DIFMX01_ALERT_2_B  The maximum difference density is > 0.1*ZMAX*1.00
            _refine_diff_density_max given =      3.113
            Test value =      3.000
PLAT052_ALERT_1_B Info on Absorption Correction Method Missing ...          ?
PLAT097_ALERT_2_B Large Reported Max.  (Positive) Residual Density       3.11 eA-3
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       10.0 Ratio
PLAT234_ALERT_4_B Large Hirshfeld Difference C8     --  C9      ..       0.28 Ang.
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for         O6     
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for         C6     
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for         C8     
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for         C9     
PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) .......        O3W     
PLAT341_ALERT_3_B Low Bond Precision on  C-C Bonds ...............     0.0430 Ang  
PLAT395_ALERT_2_B Deviating  X-O-Y  Angle from 120 Deg for      O6      167.3 Deg.
PLAT601_ALERT_2_B Structure Contains Solvent Accessible VOIDS of .        150 A**3


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2Â¥2012-08-12 16:34:41
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xiongzhifang

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2Â¥: Originally posted by linhua0402313 at 2012-08-12 16:34:41
Alert level A
DIFMN02_ALERT_2_A  The minimum difference density is < -0.1*ZMAX*2.00
            _refine_diff_density_min given =     -7.331
            Test value =     -6.000
RFACG01_ALERT_3_ ...

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3Â¥2012-08-12 19:10:39
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jidongzhang

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linhua0402313: ½ð±Ò+1, ¶÷£¬¸Ðл»ØÌû½»Á÷£¬»¶Ó­³£À´¾§Ìå°å¿é 2012-08-16 17:33:15
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