checkCIF/PLATON report (basic structural check)

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





Datablock: 04src0924


Bond precision:
   C-C = 0.0067 A
Wavelength=0.71073



Cell:
a=22.831(5)
b=10.900(2)
c=16.916(3)



alpha=90
beta=124.56(3)
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
3466.8(17)

3466.8(17)


Space group
C 2/m      
C2/m       


Hall group
-C 2y      
-C 2ym     

Moiety formula
C10 Cr2 O20, 4(C10 H8 S8)

C10 Cr2 O20, 4(C10 H8 S8)


Sum formula
C50 H32 Cr2 O20 S32

C50 H32 Cr2 O20 S32



Mr
2083.00
2082.68



Dx,g cm-3
1.995
1.995



Z
2
2



Mu (mm-1)
1.352
1.352



F000
2104.0
2104.0


F000'
2113.90




h,k,lmax
29,14,21
29,14,21


Nref
4190        
4172        


Tmin,Tmax
0.850,0.973
0.855,0.974


Tmin'
0.850




Correction method= MULTI-SCAN




Data completeness= 0.996
Theta(max)= 27.480



R(reflections)= 0.0507(  3462)
wR2(reflections)= 0.1174(  4172)


S = 1.145
Npar= 346


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
PLAT430_ALERT_2_B Short Inter D...A Contact  S2     ..  O23     ..       2.88 Ang. 
Alert level C
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.13      
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.23      
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.03      
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          7      
Alert level G
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.      17.06      
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................      36.00 Perc.
PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) .       1.19 Ratio
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !
   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   4 ALERT level C = Check and explain
   4 ALERT level G = General alerts; check

   0 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
   2 ALERT type 3 Indicator that the structure quality may be low
   1 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 04src0924 - ellipsoid plot





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