checkCIF/PLATON report (basic structural check) 



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





Datablock: 2009src1135




Bond precision:
   C-C = 0.0124 A
Wavelength=0.71073






Cell:
a=10.4550(4)
b=14.6532(8)
c=18.1135(10)





alpha=90
beta=94.095(2)
gamma=90




Temperature: 
120 K









Calculated
Reported




Volume
2767.9(2)

2767.9(2)




Space group
P 21       
P2(1)      




Hall group
P 2yb      
 ?         


Moiety formula
C6 Cr Na O12, 3(C10 H8 S8), C H3 N O2

?



Sum formula
C37 H27 Cr N Na O14 S24

C37 H27 Cr N Na O14 S24





Mr
1554.27
1554.03





Dx,g cm-3
1.865
1.865





Z
2
2





Mu (mm-1)
1.184
1.184





F000
1574.0
1574.0




F000'
1581.14






h,k,lmax
13,19,23
13,19,23




Nref
6600[ 12700]
12000        




Tmin,Tmax
0.931,0.988
0.911,0.988




Tmin'
0.910







Correction method= MULTI-SCAN







Data completeness= 1.82/0.94
Theta(max)= 27.480






R(reflections)= 0.0641(  9431)
wR2(reflections)= 0.1360( 12000)





S = 1.088
Npar= 719





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
PLAT111_ALERT_2_B ADDSYM Detects (Pseudo) Centre of Symmetry .....         98 PerFi
PLAT112_ALERT_2_B ADDSYM Detects Additional (Pseudo) Symm. Elem...          a     
PLAT213_ALERT_2_B Atom C32             has ADP max/min Ratio .....       4.20 oblat

Alert level C
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.500
           From the CIF: _refine_ls_abs_structure_Flack_su    0.040
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.91      
PLAT113_ALERT_2_C ADDSYM Suggests Possible Pseudo/New Space-group.      P21/c     
PLAT213_ALERT_2_C Atom C11             has ADP max/min Ratio .....       3.50 oblat
PLAT213_ALERT_2_C Atom C111            has ADP max/min Ratio .....       3.50 oblat
PLAT213_ALERT_2_C Atom C23             has ADP max/min Ratio .....       3.70 oblat
PLAT213_ALERT_2_C Atom C29             has ADP max/min Ratio .....       3.30 prola
PLAT213_ALERT_2_C Atom C129            has ADP max/min Ratio .....       3.30 prola
PLAT213_ALERT_2_C Atom C8              has ADP max/min Ratio .....       3.10 prola
PLAT214_ALERT_2_C Atom C61     (Anion/Solvent) ADP max/min Ratio         5.00 prola
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cr1    --  O51     ..       5.55 su   
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        O33     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        S11     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Na1     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.83      
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.20      
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..         12      
PLAT432_ALERT_2_C Short Inter X...Y Contact  O33    ..  C29     ..       2.98 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  O41    ..  C111    ..       2.96 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  O41    ..  C12     ..       2.98 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  C41    ..  C111    ..       3.13 Ang. 
PLAT033_ALERT_4_C Flack x Parameter Value Deviates from Zero .....       0.50      
PLAT234_ALERT_4_C Large Hirshfeld Difference S7     --  C8      ..       0.15 Ang. 

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           27.48
           From the CIF: _reflns_number_total              12000
           Count of symmetry unique reflns         6600
           Completeness (_total/calc)            181.82%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      5400
           Fraction of Friedel pairs measured     0.818
           Are heavy atom types Z>Si present        yes
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.      12.68      
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................       3.00 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......        279      
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      23.10 Deg. 
              C111 -S11  -C11     1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      27.20 Deg. 
              C12  -S12  -C112    1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      22.70 Deg. 
              C129 -S27  -C29     1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      27.80 Deg. 
              C30  -S28  -C130    1.555   1.555   1.555                        

   0 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
  23 ALERT level C = Check and explain
   8 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  23 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   8 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 2009src1135 - ellipsoid plot







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