checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: 2005src0805


Bond precision:
   C-C = 0.0049 A
Wavelength=0.71073



Cell:
a=22.361(5)
b=11.409(2)
c=15.609(3)



alpha=90
beta=128.22(3)
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
3128.5(17)

3128.5(17)


Space group
C 2/c      
C2/c       


Hall group
-C 2yc     
-C 2yc     

Moiety formula
C24 H16 Cl2 Mo2 N4 O4, 2(C2 H6 O S)

C24 H16 Cl2 Mo2 N4 O4, 2(C2 H6 O S)


Sum formula
C28 H28 Cl2 Mo2 N4 O6 S2

C28 H28 Cl2 Mo2 N4 O6 S2



Mr
843.46
843.44



Dx,g cm-3
1.791
1.791



Z
4
4



Mu (mm-1)
1.155
1.155



F000
1688.0
1688.0


F000'
1676.92




h,k,lmax
28,14,20
28,14,20


Nref
3595        
3586        


Tmin,Tmax
0.908,0.955
0.874,0.955


Tmin'
0.871




Correction method= MULTI-SCAN




Data completeness= 0.997
Theta(max)= 27.480



R(reflections)= 0.0365(  3001)
wR2(reflections)= 0.0929(  3586)


S = 1.058
Npar= 201


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
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C24 H16 Cl2 Mo2 N4 O4                                            
Alert level G
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.      11.79      
PLAT333_ALERT_2_G Check Large Av C6-Ring C-C Dist. C4     -C11           1.41 Ang. 
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   1 ALERT level C = Check and explain
   2 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 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
   1 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 2005src0805 - ellipsoid plot





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