checkCIF/PLATON report (basic structural check)

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





Datablock: 05src0055


Bond precision:
   C-C = 0.0023 A
Wavelength=0.71073



Cell:
a=14.1438(15)
b=12.9258(12)
c=14.7767(8)



alpha=90
beta=90
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
2701.5(4)

2701.5(4)


Space group
P b c a    
Pbca       


Hall group
-P 2ac 2ab 
-P 2ac 2ab 

Moiety formula
C12 H10 S6

C12 H10 S6


Sum formula
C12 H10 S6

C12 H10 S6



Mr
346.62
346.56



Dx,g cm-3
1.704
1.704



Z
8
8



Mu (mm-1)
0.988
0.988



F000
1424.0
1424.0


F000'
1430.22




h,k,lmax
18,16,19
18,16,19


Nref
3103        
3096        


Tmin,Tmax
0.743,0.862
0.705,0.866


Tmin'
0.687




Correction method= MULTI-SCAN




Data completeness= 0.998
Theta(max)= 27.490



R(reflections)= 0.0266(  2684)
wR2(reflections)= 0.0660(  3096)


S = 1.020
Npar= 163


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 C
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         S2     
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   1 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
   0 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 05src0055 - ellipsoid plot





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