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liguanghua
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【求助】请朋友们帮我看看检测完的cif文件！ 已有4人参与
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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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