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单晶写作求助
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小弟想投晶体学报E在天模板的时候碰到这样问题，求有经验的大侠指点一下怎么修改: checkCIF/PLATON report (publication check) No syntax errors found. CIF dictionaryPlease wait while processing .... Interpreting this reportDatablock: I -------------------------------------------------------------------------------- Bond precision: C-C = 0.0044 A Wavelength=0.71073 Cell: a=25.621(5) b=9.886(2) c=9.874(2) alpha=90 beta=97.32(3) gamma=90 Temperature: 291 K Calculated Reported Volume 2480.6(9) 2480.6(9) Space group P 21/c P 21/c Hall group -P 2ybc -P 2ybc Moiety formula C24 H29 N3 O5 S C24 H29 N3 O5 S Sum formula C24 H29 N3 O5 S C24 H29 N3 O5 S Mr 471.57 471.56 Dx,g cm-3 1.263 1.263 Z 4 4 Mu (mm-1) 0.169 0.169 F000 1000.0 1000.0 F000' 1000.94 h,k,lmax 33,12,12 33,12,12 Nref 5690 5574 Tmin,Tmax 0.974,0.980 0.936,0.980 Tmin' 0.935 Correction method= MULTI-SCAN Data completeness= 0.980 Theta(max)= 27.480 R(reflections)= 0.0613( 2632) wR2(reflections)= 0.1720( 5574) S = 0.978 Npar= 302 -------------------------------------------------------------------------------- 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 B PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C21 --------------------------------------------------------------------------------Alert level C PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 47 Perc. PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.98 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C20 --------------------------------------------------------------------------------Alert level G PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety C6 PLAT793_ALERT_4_G The Model has Chirality at C16 (Verify) .... R -------------------------------------------------------------------------------- 0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check |
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