checkCIF/PLATON report (basic structural check)

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





Datablock: 04src0821


Bond precision:
   C-C = 0.0198 A
Wavelength=0.71073



Cell:
a=7.9737(8)
b=24.1031(19)
c=7.8367(7)



alpha=90
beta=118.410(5)
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
1324.8(2)

1324.8(2)


Space group
P 21/c     
P 2(1)/c   


Hall group
-P 2ybc    
-P 2ybc    

Moiety formula
C10 H10 Br2 S3

?


Sum formula
C10 H10 Br2 S3

C10 H10 Br2 S3



Mr
386.19
386.18



Dx,g cm-3
1.936
1.946



Z
4
4



Mu (mm-1)
6.557
6.558



F000
752.0
752.0


F000'
751.52




h,k,lmax
10,31,10
10,31,10


Nref
3041        
3000        


Tmin,Tmax
0.346,0.720
0.190,0.735


Tmin'
0.080




Correction method= MULTI-SCAN




Data completeness= 0.987
Theta(max)= 27.490



R(reflections)= 0.0806(  2089)
wR2(reflections)= 0.2108(  3000)


S = 1.066
Npar= 137


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
PLAT213_ALERT_2_A Atom C4              has ADP max/min Ratio .....       6.50 prola
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       7.19 Ratio
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       6.92 Ratio
PLAT241_ALERT_2_A Check High      Ueq as Compared to Neighbors for         C4     
PLAT242_ALERT_2_A Check Low       Ueq as Compared to Neighbors for         S2     
Alert level B
PLAT213_ALERT_2_B Atom C5              has ADP max/min Ratio .....       4.20 prola
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for         C7     
PLAT250_ALERT_2_B Large U3/U1 Ratio for Average U(i,j) Tensor ....       4.03      
PLAT341_ALERT_3_B Low Bond Precision on  C-C Bonds (x 1000) Ang ..         20      
Alert level C
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         S3     
PLAT368_ALERT_2_C Short  C(sp2)-C(sp2) Bond  C4     -   C5     ...       1.20 Ang. 
PLAT431_ALERT_2_C Short Inter HL..A Contact  Br1    ..  S3      ..       3.39 Ang. 
PLAT731_ALERT_1_C Bond    Calc     1.50(3), Rep   1.502(14) ......       2.14 su-Ra
              C7   -C5      1.555   1.555                                      
PLAT732_ALERT_1_C Angle   Calc      130(3), Rep   130.4(12) ......       2.50 su-Ra
              C4   -C5   -C7      1.555   1.555   1.555                        
PLAT732_ALERT_1_C Angle   Calc      138(3), Rep   138.0(13) ......       2.31 su-Ra
              C5   -C4   -S2      1.555   1.555   1.555                        
Alert level G
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.      15.27      
   5 ALERT level A = In general: serious problem
   4 ALERT level B = Potentially serious problem
   6 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  11 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
   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 13/08/2009; check.def file version of 12/08/2009

Datablock 04src0821 - ellipsoid plot





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