checkCIF/PLATON report (basic structural check) 



No syntax errors found.                               CIF dictionary
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Datablock: 2009src0837




Bond precision:
   C-C = 0.0275 A
Wavelength=0.71073






Cell:
a=10.4088(4)
b=14.7524(8)
c=18.2275(8)





alpha=90
beta=94.741(3)
gamma=90




Temperature: 
120 K









Calculated
Reported




Volume
2789.3(2)

2789.3(2)




Space group
P 21       
P2(1)      




Hall group
P 2yb      
 ?         


Moiety formula
C6 Cr Na O12, 3(C10 H8 S8), C2 H3 N

?



Sum formula
C38 H27 Cr N Na O12 S24

C38 H27 Cr N Na O12 S24





Mr
1534.28
1534.04





Dx,g cm-3
1.827
1.826





Z
2
2





Mu (mm-1)
1.171
1.171





F000
1554.0
1554.0




F000'
1561.11






h,k,lmax
12,17,21
12,17,21




Nref
5130[  9837]
9280        




Tmin,Tmax
0.919,0.988
0.912,0.988




Tmin'
0.911







Correction method= MULTI-SCAN







Data completeness= 1.81/0.94
Theta(max)= 25.000






R(reflections)= 0.0976(  5564)
wR2(reflections)= 0.2397(  9280)





S = 1.090
Npar= 753





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 .....         95 PerFi
PLAT112_ALERT_2_B ADDSYM Detects Additional (Pseudo) Symm. Elem...          a     
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for        O33     
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for        S12     
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        Na1     
PLAT341_ALERT_3_B Low Bond Precision on  C-C Bonds (x 1000) Ang ..         27      

Alert level C
PLAT213_ALERT_2_C Atom S12             has ADP max/min Ratio .....       3.90 prola
PLAT213_ALERT_2_C Atom C6              has ADP max/min Ratio .....       3.70 oblat
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        O32     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        O34     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        S13     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         S5     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        S27     
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        C12     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C13     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C212     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C201     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.87      
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.28      
PLAT411_ALERT_2_C Short Inter H...H Contact  H22C   ..  H21B    ..       2.03 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  O52    ..  C212    ..       3.01 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  N61    ..  C20     ..       3.01 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference O31    --  C31     ..       0.16 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference O33    --  C32     ..       0.17 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference O41    --  C41     ..       0.17 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference O44    --  C41     ..       0.17 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference S15    --  C16     ..       0.16 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference S16    --  C18     ..       0.15 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference S2     --  C3      ..       0.19 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference S6     --  C6      ..       0.15 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C201   --  C202    ..       0.17 Ang. 
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C61     

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           25.00
           From the CIF: _reflns_number_total               9280
           Count of symmetry unique reflns         5130
           Completeness (_total/calc)            180.90%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      4150
           Fraction of Friedel pairs measured     0.809
           Are heavy atom types Z>Si present        yes
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.      33.31      
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................       4.00 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......        592      
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      24.20 Deg. 
              C201 -S1   -C1      1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      25.70 Deg. 
              C202 -S2   -C2      1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      29.10 Deg. 
              C11  -S11  -C211    1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      26.70 Deg. 
              C212 -S12  -C12     1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      27.30 Deg. 
              C219 -S17  -C19     1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      26.30 Deg. 
              C20  -S18  -C220    1.555   1.555   1.555                        

   0 ALERT level A = In general: serious problem
   6 ALERT level B = Potentially serious problem
  27 ALERT level C = Check and explain
  10 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
  17 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 2009src0837 - ellipsoid plot







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