checkCIF/PLATON report (basic structural check) 



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





Datablock: s93




Bond precision:
   C-C = 0.0300 A
Wavelength=0.71073






Cell:
a=17.4597(7)
b=17.3538(7)
c=28.3363(14)





alpha=90
beta=90
gamma=90




Temperature: 
120 K









Calculated
Reported




Volume
8585.7(6)

8585.7(6)




Space group
P b c a    
Pbca       




Hall group
-P 2ac 2ab 
-P 2ac 2ab 


Moiety formula
C24 H36 O18 Si12

?



Sum formula
C24 H36 O18 Si12

C24 H36 O18 Si12





Mr
949.61
949.61





Dx,g cm-3
1.469
1.469





Z
8
8





Mu (mm-1)
0.429
0.429





F000
3936.0
3936.0




F000'
3945.53






h,k,lmax
20,20,33
20,20,33




Nref
7594        
7552        




Tmin,Tmax
0.902,0.958
0.900,0.958




Tmin'
0.898







Correction method= MULTI-SCAN







Data completeness= 0.994
Theta(max)= 25.020






R(reflections)= 0.1434(  3039)
wR2(reflections)= 0.3783(  7552)





S = 1.037
Npar= 487





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 A
RINTA01_ALERT_3_A  The value of Rint is greater than 0.25
            Rint given   0.338
PLAT020_ALERT_3_A The value of Rint is greater than 0.12 .........       0.34      
PLAT213_ALERT_2_A Atom C17             has ADP max/min Ratio .....       6.90 prola
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       5.16 Ratio
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       5.41 Ratio

Alert level B
RFACR01_ALERT_3_B  The value of the weighted R factor is > 0.35
            Weighted R factor given   0.378
PLAT084_ALERT_2_B High R2 Value ..................................       0.38      
PLAT213_ALERT_2_B Atom C22             has ADP max/min Ratio .....       4.30 prola
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C11    --  C12     ..       7.87 su   
PLAT340_ALERT_3_B Low Bond Precision on  C-C Bonds (x 1000) Ang ..         30      
PLAT234_ALERT_4_B Large Hirshfeld Difference C9     --  C10     ..       0.27 Ang. 

Alert level C
RFACG01_ALERT_3_C  The value of the R factor is > 0.10
            R factor given   0.143
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         40 Perc.
PLAT082_ALERT_2_C High R1 Value ..................................       0.14      
PLAT213_ALERT_2_C Atom C7              has ADP max/min Ratio .....       3.40 oblat
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Si6     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C11     
PLAT234_ALERT_4_C Large Hirshfeld Difference Si6    --  C11     ..       0.21 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference Si9    --  O14     ..       0.16 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C15    --  C16     ..       0.21 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C19    --  C20     ..       0.24 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C21    --  C22     ..       0.21 Ang. 
PLAT731_ALERT_1_C Bond    Calc     1.27(4), Rep   1.266(19) ......       2.11 su-Ra
              C11  -C12     1.555   1.555                                      

Alert level G
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.     250.40      
PLAT396_ALERT_2_G Deviating Si-O-Si Angle from 150 Deg for     O10     163.60 Deg. 
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          1      

   5 ALERT level A = In general: serious problem
   6 ALERT level B = Potentially serious problem
  12 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  11 ALERT type 2 Indicator that the structure model may be wrong or deficient
   8 ALERT type 3 Indicator that the structure quality may be low
   6 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 s93 - ellipsoid plot







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