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ASHXGY

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[求助] AB 类错误怎么越改越多 已有2人参与

间甲氧基苯硼酸
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  • 2015-06-15 09:22:39, 167.14 K
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  • 2015-06-15 09:22:40, 123.09 K

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ASHXGY: 金币+10 2015-06-27 14:26:50
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2楼2015-06-15 10:46:27
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1135485027  领取数据


Bond precision: C-C = 0.0020 A Wavelength=0.71073
Cell: a=14.694(2) b=5.7705(9) c=9.4383(16)
alpha=90 beta=100.769(3) gamma=90
Temperature:  296 K   
Calculated Reported
Volume 786.2(2)  786.2(2)
Space group P 21/c  P21/c  
Hall group -P 2ybc  ?  
Moiety formula C7 H9 B O3  ?  
Sum formula C7 H9 B O3  C7 H9 B O3  
Mr 151.95 151.95  
Dx,g cm-3 1.284 1.284  
Z 4 4  
Mu (mm-1) 0.097 0.097  
F000 320.0 320.0
F000' 320.19   
h,k,lmax 17,6,11 17,6,11
Nref 1386  1384  
Tmin,Tmax 0.980,0.982 0.980,0.982
Tmin' 0.980  
Correction method= # Reported T Limits: Tmin=0.980 Tmax=0.982 AbsCorr = MULTI-SCAN  
Data completeness= 0.999 Theta(max)= 25.000
R(reflections)= 0.0340( 1198) wR2(reflections)= 0.0766( 1384)
S = 1.035 Npar= 103

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

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 G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details  in the CIF     Please Do !
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ..............          2 Report
3楼2015-06-15 13:30:08
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