checkCIF/PLATON report (basic structural check)

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





Datablock: s92


Bond precision:
   C-C = 0.0058 A
Wavelength=0.71073



Cell:
a=8.9162(2)
b=11.0761(2)
c=23.8610(5)



alpha=80.144(1)
beta=87.570(1)
gamma=77.550(2)


Temperature: 
300 K






Calculated
Reported


Volume
2267.02(8)

2267.02(8)


Space group
P -1       
P-1        


Hall group
-P 1       
-P 1       

Moiety formula
C20 H16 Cr N6 S4, 1.5(C10 H8 S8)

?


Sum formula
C35 H28 Cr N6 S16

C70 H56 CR2 N12 S32



Mr
1097.75
2195.19



Dx,g cm-3
1.608
1.608



Z
2
1



Mu (mm-1)
1.026
1.026



F000
1120.0
1120.0


F000'
1124.80




h,k,lmax
11,14,30
11,14,30


Nref
10402        
10319        


Tmin,Tmax
0.605,0.921
0.628,0.922


Tmin'
0.593




Correction method= MULTI-SCAN




Data completeness= 0.992
Theta(max)= 27.450



R(reflections)= 0.0564(  6861)
wR2(reflections)= 0.1501( 10319)


S = 1.030
Npar= 527


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
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for        C14     
PLAT360_ALERT_2_B Short  C(sp3)-C(sp3) Bond  C9     -   C10    ...       1.32 Ang. 
Alert level C
PLAT230_ALERT_2_C Hirshfeld Test Diff for    S44    --  C44     ..       5.23 su   
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         S1     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         S2     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         S6     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C9     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C10     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C41     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C42     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C43     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C44     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C3     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.78      
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.51      
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C14    -   C15    ...       1.41 Ang. 
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       2.00 Ratio
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C20 H16 Cr N6 S4                                                 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              C10 H8 S8                                                        
Alert level G
PLAT343_ALERT_2_G Check sp3     Angle Range in Main Residue for ..        C10      
   0 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
  18 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  17 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
   2 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 s92 - ellipsoid plot





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