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 = 0.0059 A
Wavelength=0.71073






Cell:
a=9.1615(1)
b=10.1143(2)
c=18.1371(5)





alpha=88.586(1)
beta=80.238(1)
gamma=70.995(2)




Temperature: 
150 K









Calculated
Reported




Volume
1565.16(6)

1565.16(6)




Space group
P 1        
P1         




Hall group
P 1        
P 1        


Moiety formula
C36 H98 Na6 O28 Si6, 2(H2 O)

?



Sum formula
C36 H102 Na6 O30 Si6

C36 H102 Na6 O30 Si6





Mr
1321.66
1321.66





Dx,g cm-3
1.402
1.402





Z
1
1





Mu (mm-1)
0.256
0.256





F000
708.0
708.0




F000'
709.03






h,k,lmax
11,12,22
11,12,22




Nref
6166[ 12332]
7727        




Tmin,Tmax
0.970,0.975
0.963,0.975




Tmin'
0.962







Correction method= EMPIRICAL







Data completeness= 1.25/0.63
Theta(max)= 26.000






R(reflections)= 0.0338(  7116)
wR2(reflections)= 0.0895(  7727)





S = 0.935
Npar= 759





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
PLAT035_ALERT_1_A No _chemical_absolute_configuration info given .          ?

Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.96      
PLAT416_ALERT_2_B Short Intra D-H..H-D       H21'   ..  H29"    ..       1.85 Ang. 
PLAT417_ALERT_2_B Short Inter D-H..H-D       H22"   ..  H30'    ..       1.98 Ang. 
PLAT420_ALERT_2_B D-H Without Acceptor       O19    -   H19"   ...          ?      
PLAT420_ALERT_2_B D-H Without Acceptor       O22    -   H22'   ...          ?      
PLAT420_ALERT_2_B D-H Without Acceptor       O28    -   H28'   ...          ?      
PLAT420_ALERT_2_B D-H Without Acceptor       O30    -   H30"   ...          ?      
PLAT774_ALERT_1_B Suspect X-Y Bond in CIF:   NA2    --  NA4     ..       4.15 Ang. 
PLAT774_ALERT_1_B Suspect X-Y Bond in CIF:   NA4    --  NA2     ..       4.15 Ang. 

Alert level C
SHFSU01_ALERT_2_C  The absolute value of parameter shift to su ratio > 0.05
            Absolute value of the parameter shift to su ratio given   0.055
            Additional refinement cycles may be required.
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          6      
PLAT031_ALERT_4_C Refined Extinction Parameter within Range ......       2.89 Sigma
PLAT757_ALERT_4_C D...A   Calc     2.73759, Rep    2.738(4) ......  Senseless su   
              O14  -O30     1.555   1.745                                      
PLAT757_ALERT_4_C D...A   Calc     2.59365, Rep    2.594(4) ......  Senseless su   
              O18  -O17     1.555   1.555                                      
PLAT757_ALERT_4_C D...A   Calc     3.24336, Rep    3.244(4) ......  Senseless su   
              O18  -O19     1.555   1.555                                      
PLAT757_ALERT_4_C D...A   Calc     2.94056, Rep    2.941(4) ......  Senseless su   
              O19  -O27     1.555   1.555                                      
PLAT757_ALERT_4_C D...A   Calc     2.76559, Rep    2.766(3) ......  Senseless su   
              O20  -O13     1.555   1.555                                      
PLAT757_ALERT_4_C D...A   Calc     2.96998, Rep    2.970(4) ......  Senseless su   
              O21  -O29     1.555   1.555                                      
PLAT757_ALERT_4_C D...A   Calc     2.78698, Rep    2.787(4) ......  Senseless su   
              O24  -O18     1.555   1.555                                      
PLAT757_ALERT_4_C D...A   Calc     2.89761, Rep    2.898(3) ......  Senseless su   
              O25  -O23     1.555   1.365                                      
PLAT757_ALERT_4_C D...A   Calc     2.98604, Rep    2.986(4) ......  Senseless su   
              O26  -O13     1.555   1.455                                      
PLAT757_ALERT_4_C D...A   Calc     3.01348, Rep    3.013(4) ......  Senseless su   
              O26  -O17     1.555   1.455                                      
PLAT757_ALERT_4_C D...A   Calc     2.68761, Rep    2.687(4) ......  Senseless su   
              O30  -O22     1.555   1.455                                      
PLAT774_ALERT_1_C Suspect X-Y Bond in CIF:   SI4    --  NA2     ..       3.52 Ang. 

Alert level G
REFLT03_ALERT_4_G  WARNING: Large fraction of Friedel related reflns may
                     be needed to determine absolute structure
           From the CIF: _diffrn_reflns_theta_max           26.00
           From the CIF: _reflns_number_total               7727
           Count of symmetry unique reflns         6166
           Completeness (_total/calc)            125.32%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1561
           Fraction of Friedel pairs measured     0.253
           Are heavy atom types Z>Si present        yes
PLAT396_ALERT_2_G Deviating Si-O-Si Angle from 150 Deg for      O2     131.40 Deg. 
PLAT396_ALERT_2_G Deviating Si-O-Si Angle from 150 Deg for      O6     135.00 Deg. 
PLAT396_ALERT_2_G Deviating Si-O-Si Angle from 150 Deg for     O10     131.40 Deg. 
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          3      
PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) .       1.18 Ratio
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      37.46 Deg. 
              O8   -SI4  -NA2     1.555   1.555   1.555                        
PLAT791_ALERT_4_G The Model has Chirality at Si1     (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at Si3     (Verify) ....          S      

   1 ALERT level A = In general: serious problem
   9 ALERT level B = Potentially serious problem
  15 ALERT level C = Check and explain
   9 ALERT level G = General alerts; check

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







 Download CIF editor (publCIF) from the IUCr 

 Download CIF editor (enCIFer) from the CCDC 

 Test a new CIF entry