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小木虫论坛-学术科研互动平台 » 材料区 » 晶体 » 晶体解析 » 求助解析出的晶体结构A类B类错误怎么看呢，说的什么，还未入门，请大家赐教啊。。。
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xiang881288

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[求助] 求助解析出的晶体结构A类B类错误怎么看呢，说的什么，还未入门，请大家赐教啊。。。 已有1人参与

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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1楼 2014-10-22 15:40:19
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2楼2014-10-22 16:13:38
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xiang881288

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引用回帖:
2楼: 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和氧距离有些近，你的分子是这个样子的么？
PLAT098_ALERT_2_B Large Reported Min.  (Negative) Residual Density  ...

R1值修的很低了，结构是老师解得，还不是特别懂。。。能说的具体一点吗。
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3楼2014-10-23 09:14:58
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