checkCIF/PLATON report (basic structural check)

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





Datablock: 2009src0840


Bond precision:
   C-C = 0.0060 A
Wavelength=0.71073



Cell:
a=32.736(2)
b=6.6793(5)
c=14.7618(11)



alpha=90
beta=90
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
3227.7(4)

3227.8(4)


Space group
P c c a    
Pcca       


Hall group
-P 2a 2ac  
 ?         

Moiety formula
2(C10 H8 S8), 3(H2 O),  0.66(Br),  0.34(Cl)

?


Sum formula
C20 H22 Br0.66 Cl0.34 O3 S16

C40 H44 BR1.32 CL0.68 O6 S32



Mr
888.28
1776.26



Dx,g cm-3
1.828
1.828



Z
4
2



Mu (mm-1)
1.944
1.944



F000
1802.8
1804.0


F000'
1811.28




h,k,lmax
42,8,19
42,8,19


Nref
3708        
3666        


Tmin,Tmax
0.849,0.907
0.674,0.909


Tmin'
0.652




Correction method= MULTI-SCAN




Data completeness= 0.989
Theta(max)= 27.480



R(reflections)= 0.0474(  2841)
wR2(reflections)= 0.1125(  3666)


S = 1.080
Npar= 233


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
PLAT731_ALERT_1_B Bond    Calc     0.86(4), Rep    0.853(5) ......       8.00 su-Ra
              O2   -H2WA    1.555   1.555                                      
PLAT735_ALERT_1_B D-H     Calc     0.86(4), Rep    0.853(5) ......       8.00 su-Ra
              O2   -H3#     1.555   1.555                                      
PLAT735_ALERT_1_B D-H     Calc     0.86(4), Rep    0.853(5) ......       8.00 su-Ra
              O2   -H3#     1.555   1.555                                      
Alert level C
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         S8     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C101     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.54      
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       2.00 Ratio
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms ..          ?
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              H2 O                                                             
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3      
              H2 O                                                             
Alert level G
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.       7.98      
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................      18.00 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         27      
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................      38.00 Perc.
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          5      
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      25.10 Deg. 
              C101 -S1   -C1      1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      26.00 Deg. 
              C102 -S2   -C2      1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      30.70 Deg. 
              C109 -S7   -C9      1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      22.70 Deg. 
              C10  -S8   -C110    1.555   1.555   1.555                        
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !
   0 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
   9 ALERT level C = Check and explain
  10 ALERT level G = General alerts; check

   6 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
   9 ALERT type 4 Improvement, methodology, query or suggestion
   1 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 2009src0840 - ellipsoid plot





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