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nkwlzhang

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[交流] 求高手帮我看看这cif文件有什么问题。要怎么修改？已有1人参与

为了保证明年能顺利毕业，想投ACTA E。

其中有几个A类错误。我找了别人的cif文件，这几项也是问号，检查时没有出错。不知道为什么我的cif文件中填“？”就不行

F000' 3653.28
h,k,lmax 18,18,18 18,17,18
Nref 581  555
Tmin,Tmax 0.020,0.014 0.289,1.000
Tmin' 0.010
Correction method= MULTI-SCAN
Data completeness= 0.955 Theta(max)= 28.000
R(reflections)= 0.0383( 543) wR2(reflections)= 0.0830( 555)
S = 1.251 Npar= 43

--------------------------------------------------------------------------------

The following ALERTS were generated. Each ALERT has the format
   test-name_ALERT_alert-type_alert-level.
Click on the hyperlinks for more details of the test.
--------------------------------------------------------------------------------Alert level A
DIFF019_ALERT_1_A  _diffrn_standards_number is missing
         Number of standards used in measurement.
DIFF020_ALERT_1_A  _diffrn_standards_interval_count and
         _diffrn_standards_interval_time are missing. Number of measurements
         between standards or time (min) between standards.
DIFF022_ALERT_1_A  _diffrn_standards_decay_% is missing
         Percentage decrease in standards intensity.
--------------------------------------------------------------------------------Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......    0.955
--------------------------------------------------------------------------------Alert level C
DIFMX01_ALERT_2_C  The maximum difference density is > 0.1*ZMAX*0.75
         _refine_diff_density_max given =    5.421
         Test value =    5.250
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
         The relevant atom site should be identified.
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............    0.50 Ratio
PLAT097_ALERT_2_C Large Reported Max.  (Positive) Residual Density    5.42 eA-3
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF: YB1 --  BA1    ..    3.92 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF: YB1 --  BA1    ..    3.92 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF: YB1 --  BA1    ..    3.92 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF: YB1 --  BA1    ..    3.92 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF: YB1 --  BA1    ..    3.92 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF: YB2 --  BA1    ..    4.00 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF: YB2 --  BA1    ..    4.00 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF: YB2 --  BA1    ..    4.00 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF: YB2 --  BA1    ..    4.00 Ang.
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF: YB2 --  BA1    ..    4.00 Ang.
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #       1
            B12 O30 Yb4

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1楼 2011-12-29 23:24:20

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

ftirdsc

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小木虫(金币+0.5):给个红包，谢谢回帖

数据完整度 0.955 有的低？是否使用omit。。。

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