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liguanghua

铜虫 (正式写手)

兵部侍郎


[交流] 【求助】请朋友们帮我看看检测完的cif文件! 已有4人参与

朋友们!我是个新手,瞎弄出个晶体,花钱测并解了之后我检测了一下,就是这下面的。不知道能不能发文章啊?发不了白花钱了,还得被批。请高手们指点迷津。谢谢了!
checkCIF/PLATON report
No syntax errors found.                               CIF dictionary
Please wait while processing ....                     Interpreting this report
Datablock: a
________________________________________
Bond precision:        C-C = 0.0021 A        Wavelength=0.71073
Cell:        a=12.9322(10)        b=5.0832(4)        c=14.7609(11)
        alpha=90        beta=99.323(1)        gamma=90
Temperature:         296 K               
        Calculated        Reported
Volume        957.52(13)         957.52(13)
Space group        P 21/c         P2(1)/c
Hall group        -P 2ybc         ?
Moiety formula        C12 H8 N2 O2         ?
Sum formula        C12 H8 N2 O2         C12 H8 N2 O2
Mr        212.20        212.20
Dx,g cm-3        1.472        1.472
Z        4        4
Mu (mm-1)        0.103        0.103
F000        440.0        440.0
F000'        440.20        
h,k,lmax        15,6,17        15,6,17
Nref        1777         1774
Tmin,Tmax        0.976,0.992        0.959,0.992
Tmin'        0.959       
Correction method= MULTI-SCAN       
Data completeness= 0.998        Theta(max)= 25.500
R(reflections)= 0.0366( 1364)        wR2(reflections)= 0.0967( 1774)
S = 1.030        Npar= 145
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
PLAT335_ALERT_2_G Check Large C6 Ring    C-C Range C7     -C12           0.16 Ang.
________________________________________
   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   0 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   1 ALERT level G = General information/check it is not something unexpected

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 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
   0 ALERT type 5 Informative message, check
________________________________________
________________________________________
Publication of your CIF in IUCr journals
A basic structural check has been run on your CIF. These basic checks will be run on all CIFs submitted for publication in IUCr journals (Acta Crystallographica, Journal of Applied Crystallography, Journal of Synchrotron Radiation); however, if you intend to submit to Acta Crystallographica Section C or E, you should make sure that full publication checks are run on the final version of your CIF prior to submission.
Publication of your CIF in other journals
Please refer to the Notes for Authors of the relevant journal for any special instructions relating to CIF submission.
________________________________________
PLATON version of 16/02/2011; check.def file version of 16/02/2011
Datablock a - ellipsoid plot
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cluster8676

至尊木虫 (著名写手)

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小木虫(金币+0.5):给个红包,谢谢回帖交流
帝夫(金币+1): 感谢您的回复! 2011-02-23 23:27:25

这个数据看起来很不错啊,你要是确定是新的结构,应该可以发的
学无止境
2楼2011-02-22 22:17:59
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