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木虫 (小有名气)

应助: 4 (幼儿园)
金币: 2012.4
帖子: 198
在线: 161.5小时
虫号: 746720

[交流] 单晶写作求助

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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