checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing ....                     Interpreting this report





Datablock: 2009src0647


Bond precision:
   C-C = 0.0054 A
Wavelength=0.71073



Cell:
a=11.3163(3)
b=11.8126(2)
c=33.2617(7)



alpha=90
beta=99.350(1)
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
4387.18(17)
4387.18(17)


Space group
P 21/n     
P2(1)/n    


Hall group
-P 2yn     
 ?         

Moiety formula
C46 H58 Br2 S3

?


Sum formula
C46 H58 Br2 S3

C46 H58 Br2 S3



Mr
866.93
866.92



Dx,g cm-3
1.312
1.313



Z
4
4



Mu (mm-1)
2.021
2.021



F000
1808.0
1808.0


F000'
1807.69




h,k,lmax
14,15,43
14,15,43


Nref
10072        
10019        


Tmin,Tmax
0.785,0.922
0.499,0.924


Tmin'
0.446




Correction method= MULTI-SCAN




Data completeness= 0.995
Theta(max)= 27.500



R(reflections)= 0.0520(  7578)
wR2(reflections)= 0.1255( 10019)


S = 1.039
Npar= 464


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
PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as .      mixed     
Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.30 Ratio
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for        C45     
Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.40      
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.72 Ratio
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C44     
PLAT234_ALERT_4_C Large Hirshfeld Difference C22    --  C23     ..       0.16 Ang. 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C46 H58 Br2 S3                                                   
Alert level G
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.       8.40      
PLAT128_ALERT_4_G Non-standard setting of Space-group P21/c   ....      P21/n      
   1 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
   5 ALERT level C = Check and explain
   2 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   3 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 19/05/2009; check.def file version of 13/05/2009

Datablock 2009src0647 - ellipsoid plot





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