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lidan88275

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[交流] 【求助】求助晶体解析错误已有1人参与

DENSX01_ALERT_1_A  The ratio of the calculated to measured crystal density
         lies outside the range 0.80 <> 1.20
         Calculated density =    1.556
         Measured density =    0.000
PLAT213_ALERT_2_A Atom O9             has ADP max/min Ratio .....    5.80 oblat
PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as .    mixed
________________________________________
Alert level B
RFACR01_ALERT_3_B  The value of the weighted R factor is > 0.35
         Weighted R factor given 0.373
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......    0.95
PLAT084_ALERT_2_B High wR2 Value .................................    0.37
PLAT213_ALERT_2_B Atom O8             has ADP max/min Ratio .....    5.00 prola
PLAT214_ALERT_2_B Atom O10    (Anion/Solvent) ADP max/min Ratio       6.00 oblat
PLAT250_ALERT_2_B Large U3/U1 Ratio for Average U(i,j) Tensor ....    4.37
PLAT341_ALERT_3_B Low Bond Precision on  C-C Bonds (x 1000) Ang ..       27
________________________________________
Alert level C
DIFMX01_ALERT_2_C  The maximum difference density is > 0.1*ZMAX*0.75
         _refine_diff_density_max given =    3.669
         Test value =    2.925
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
         The relevant atom site should be identified.
RFACG01_ALERT_3_C  The value of the R factor is > 0.10
         R factor given 0.148
PLAT082_ALERT_2_C High R1 Value ..................................    0.15
PLAT097_ALERT_2_C Large Reported Max.  (Positive) Residual Density    3.67 eA-3
PLAT213_ALERT_2_C Atom Y1             has ADP max/min Ratio .....    3.20 prola
PLAT213_ALERT_2_C Atom O5             has ADP max/min Ratio .....    3.40 prola
PLAT213_ALERT_2_C Atom C4             has ADP max/min Ratio .....    3.60 prola
PLAT213_ALERT_2_C Atom C5             has ADP max/min Ratio .....    3.40 prola
PLAT213_ALERT_2_C Atom C6             has ADP max/min Ratio .....    3.80 prola
PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings  Differ       ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............    2.00 Ratio
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF: Y1    --  Y1    ..    3.88 Ang.
________________________________________
Alert level G
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large.    0.20
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................    25.00 Perc.
PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) .    1.25 Ratio
PLAT793_ALERT_4_G The Model has Chirality at N1    (Verify) ....       S

小虫对于晶体解析方面了解甚少，哪位大侠帮帮忙。

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1楼 2010-07-08 14:11:22

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huahua1216

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★
yunruirui(金币+1):谢谢交流，欢迎常来 2010-07-08 14:39:46
lidan88275(金币+5): 2010-07-08 15:24:57

DENSX01_ALERT_1_A  The ratio of the calculated to measured crystal density
         lies outside the range 0.80 <> 1.20
         Calculated density =    1.556
         Measured density =    0.000

把第二项写？就可以

PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as .    mixed

改成constr

O9正确么好像非正定吧仔细检查下

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