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hesperus329

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虫号: 1285921
注册: 2011-05-04
专业: 有机化工

[求助] 如何解决check cif报告里的错误？有A,B,C类错误？怎么办？

文章写好都投出去了，主编说还缺少check cif报告，结果打出来后出现 A,B,C 三类错误，本人是菜鸟，对单晶结构不太懂，是不是培养的单晶晶型不好？不知如何处理，望高手指点！

Datablock: shelxl
--------------------------------------------------------------------------------
Bond precision: C-C = 0.0046 A Wavelength=1.54187
Cell: a=8.8532(10) b=13.720(2) c=17.688(2)
alpha=90 beta=90 gamma=90
Temperature:  293 K
Calculated Reported
Volume 2148.5(5)  2148.5(5)
Space group P 21 21 21  P 21 21 21
Hall group P 2ac 2ab  ?
Moiety formula C24 H25 N O5  C24 H25 N O5
Sum formula C24 H25 N O5  C24 H25 N O5
Mr 407.45 407.45
Dx,g cm-3 1.260 1.260
Z 4 4
Mu (mm-1) 0.720 0.720
F000 864.0 864.0
F000' 866.73
h,k,lmax 10,16,21 10,16,21
Nref 4253[ 2424] 4200
Tmin,Tmax 0.866,0.866 0.869,0.869
Tmin' 0.866
Correction method= MULTI-SCAN
Data completeness= 1.73/0.99 Theta(max)= 72.500
R(reflections)= 0.0807( 3674) wR2(reflections)= 0.2290( 4200)
S = 1.061 Npar= 278

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

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 A
PLAT902_ALERT_1_A No (Interpretable) Reflections found in FCF ....       ! Check
PLAT997_ALERT_1_A Unsuitable CIF/FCF File Combination with SHELXL CIF    ! Error
--------------------------------------------------------------------------------Alert level B
PLAT035_ALERT_1_B No _chemical_absolute_configuration info given .       ? Do !
--------------------------------------------------------------------------------Alert level C
PLAT241_ALERT_2_C Check High    Ueq as Compared to Neighbors for       O3
PLAT242_ALERT_2_C Check Low    Ueq as Compared to Neighbors for       C14
PLAT242_ALERT_2_C Check Low    Ueq as Compared to Neighbors for       C17
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds ...............    0.0046 Ang.
PLAT352_ALERT_3_C Short N-H (X0.87,N1.01A) N1    - H1    ...    0.75 Ang.
--------------------------------------------------------------------------------Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details  in the CIF       ? Do !
PLAT032_ALERT_4_G Std. Uncertainty on Flack Parameter Value High .    0.400
PLAT072_ALERT_2_G SHELXL First  Parameter in WGHT Unusually Large.    0.18
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature       293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature       293 K
PLAT791_ALERT_4_G Note: The Model has Chirality at C2    (Verify)       S
And 3 other PLAT791 Alerts
More ...PLAT791_ALERT_4_G Note: The Model has Chirality at C10 (Verify)       S
PLAT791_ALERT_4_G Note: The Model has Chirality at C11 (Verify)       S
PLAT791_ALERT_4_G Note: The Model has Chirality at C12 (Verify)       S
-------------------------------------------------------------------------------- 2 ALERT level A = Most likely a serious problem - resolve or explain
1 ALERT level B = A potentially serious problem, consider carefully
5 ALERT level C = Check. Ensure it is not caused by an omission or oversight
9 ALERT level G = General information/check it is not something unexpected

5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
4 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
5 ALERT type 4 Improvement, methodology, query or suggestion
1 ALERT type 5 Informative message, check

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