[求助] 求助解析出的晶體結(jié)構(gòu)A類B類錯(cuò)誤怎么看呢，說的什么，還未入門，請大家賜教啊。。。已有1人參與

Alert level A
EXPT005_ALERT_1_A  _exptl_crystal_description is missing
         Crystal habit description.
         The following tests will not be performed.
         CRYSR_01
PLAT431_ALERT_2_A Short Inter HL..A  Contact I1    ..  O5    ..    2.82 Ang.
And 6 other PLAT431 Alerts
Less ...
PLAT431_ALERT_2_A Short Inter HL..A  Contact I1    ..  O10    ..    2.87 Ang.
PLAT431_ALERT_2_A Short Inter HL..A  Contact I3    ..  O2    ..    2.80 Ang.
PLAT431_ALERT_2_A Short Inter HL..A  Contact I3    ..  O15    ..    2.87 Ang.
PLAT431_ALERT_2_A Short Inter HL..A  Contact I3    ..  O4    ..    2.94 Ang.
PLAT431_ALERT_2_A Short Inter HL..A  Contact I6    ..  O2    ..    2.68 Ang.
PLAT431_ALERT_2_A Short Inter HL..A  Contact I7    ..  O12    ..    2.76 Ang.

Alert level B
DIFMN02_ALERT_2_B  The minimum difference density is < -0.1*ZMAX*1.00
         _refine_diff_density_min given =    -6.968
         Test value =    -5.300
         Crystal system given = triclinic
PLAT098_ALERT_2_B Large Reported Min.  (Negative) Residual Density    -6.97 eA-3
Alert level C
DIFMN03_ALERT_1_C  The minimum difference density is < -0.1*ZMAX*0.75
         The relevant atom site should be identified.
RADNW01_ALERT_1_C  The radiation wavelength lies outside the expected range
         for the supplied radiation type. Expected range 0.71065-0.71075
         Wavelength given = 0.71000
PLAT053_ALERT_1_C Minimum Crystal Dimension Missing (or Error) ...    Please Check
PLAT054_ALERT_1_C Medium  Crystal Dimension Missing (or Error) ...    Please Check
PLAT055_ALERT_1_C Maximum Crystal Dimension Missing (or Error) ...    Please Check
Alert level G
PLAT004_ALERT_5_G Polymeric Structure Found with Dimension .......       1 Info
PLAT004_ALERT_5_G Polymeric Structure Found with Dimension .......       1 Info
PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings  Differ    Please Check
PLAT045_ALERT_1_G Calculated and Reported Z Differ by ............    0.50 Ratio
PLAT199_ALERT_1_G Reported _cell_measurement_temperature ..... (K)       293 Check
PLAT200_ALERT_1_G Reported _diffrn_ambient_temperature ..... (K)       293 Check
PLAT431_ALERT_2_G Short Inter HL..A  Contact I1    ..  O15    ..    3.12 Ang.
And 7 other PLAT431 Alerts
More ...
8 ALERT level A = Most likely a serious problem - resolve or explain
2 ALERT level B = A potentially serious problem, consider carefully
5 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  14 ALERT level G = General information/check it is not something unexpected

  10 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  17 ALERT type 2 Indicator that the structure model may be wrong or deficient
0 ALERT type 3 Indicator that the structure quality may be low
0 ALERT type 4 Improvement, methodology, query or suggestion
2 ALERT type 5 Informative message, check

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2樓: Originally posted by lich666 at 2014-10-22 16:13:38
PLAT431_ALERT_2_A Short Inter HL..A Contact I1 .. O5 .. 2.82 Ang. 指你的I和氧距離有些近，你的分子是這個(gè)樣子的么？
PLAT098_ALERT_2_B Large Reported Min. (Negative) Residual Density ...

R1值修的很低了，結(jié)構(gòu)是老師解得，還不是特別懂。。。能說的具體一點(diǎn)嗎。

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