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 = 0.0050 A
Wavelength=0.71073






Cell:
a=15.3777(2)
b=19.8946(2)
c=21.2081(3)





alpha=72.7600
beta=89.2500
gamma=83.2400




Temperature: 
120 K









Calculated
Reported




Volume
6152.05(13)

6152.09(13)




Space group
P -1       
P-1        




Hall group
-P 1       
 ?         


Moiety formula
C50 H90 O15 Si10

?



Sum formula
C50 H90 O15 Si10

C50 H90 O15 Si10





Mr
1212.13
1212.12





Dx,g cm-3
1.309
1.309





Z
4
4





Mu (mm-1)
0.274
0.274





F000
2600.0
2600.0




F000'
2604.26






h,k,lmax
19,25,27
19,25,27




Nref
28247        
27468        




Tmin,Tmax
0.912,0.957
0.903,0.957




Tmin'
0.901







Correction method= MULTI-SCAN







Data completeness= 0.972
Theta(max)= 27.500






R(reflections)= 0.0557( 18393)
wR2(reflections)= 0.1523( 27468)





S = 1.013
Npar= 1382





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
SHFSU01_ALERT_2_A  The absolute value of parameter shift to su ratio > 0.20
            Absolute value of the parameter shift to su ratio given   2.834
            Additional refinement cycles may be required.
PLAT080_ALERT_2_A Maximum Shift/Error ............................       2.83      
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       6.70 Ratio
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       8.02 Ratio
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       6.76 Ratio
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       8.14 Ratio
PLAT241_ALERT_2_A Check High      Ueq as Compared to Neighbors for        C68     
PLAT241_ALERT_2_A Check High      Ueq as Compared to Neighbors for        C73     
PLAT241_ALERT_2_A Check High      Ueq as Compared to Neighbors for        C48     
PLAT031_ALERT_4_A Refined Extinction Parameter within Range ......       0.00 Sigma
PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as .      mixed     

Alert level B
DIFMX01_ALERT_2_B  The maximum difference density is > 0.1*ZMAX*1.00
            _refine_diff_density_max given =      1.517
            Test value =      1.400
PLAT097_ALERT_2_B Large Reported Max.  (Positive) Residual Density       1.52 eA-3 
PLAT213_ALERT_2_B Atom C68             has ADP max/min Ratio .....       4.10 prola
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for        C53     
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for        C29     
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C69     
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C49     

Alert level C
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97      
PLAT213_ALERT_2_C Atom C48             has ADP max/min Ratio .....       3.80 prola
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C68    --  C69     ..       5.70 su   
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C58     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C93     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C19     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C24     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C28     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C52     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C54'     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C67     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C72     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C74     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C59'     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       Si10     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C30     
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          5      
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C48    -   C49    ...       1.42 Ang. 
PLAT411_ALERT_2_C Short Inter H...H Contact  H47A   ..  H64B    ..       2.13 Ang. 
PLAT144_ALERT_4_C su on alpha    Small or Missing  (x 10000) .....          0 Deg. 
PLAT145_ALERT_4_C su on beta     Small or Missing  (x 10000) .....          0 Deg. 
PLAT146_ALERT_4_C su on gamma    Small or Missing  (x 10000) .....          0 Deg. 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C50 H90 O15 Si10                                                 

Alert level G
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.       6.28      
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................       2.00 Perc.
PLAT396_ALERT_2_G Deviating Si-O-Si Angle from 150 Deg for     O16     164.30 Deg. 
PLAT396_ALERT_2_G Deviating Si-O-Si Angle from 150 Deg for     O19     161.70 Deg. 
PLAT396_ALERT_2_G Deviating Si-O-Si Angle from 150 Deg for     O24     163.70 Deg. 
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      32.20 Deg. 
              C54  -C53  -C54'    1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      30.20 Deg. 
              C54' -C55  -C54     1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      26.70 Deg. 
              C59' -C58  -C59     1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      26.30 Deg. 
              C59  -C60  -C59'    1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      34.60 Deg. 
              C64' -C63  -C64     1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      33.40 Deg. 
              C64' -C65  -C64     1.555   1.555   1.555                        
PLAT793_ALERT_4_G The Model has Chirality at C51     (Verify) ....          S      
PLAT793_ALERT_4_G The Model has Chirality at C56     (Verify) ....          S      
PLAT793_ALERT_4_G The Model has Chirality at C61     (Verify) ....          S      

  11 ALERT level A = In general: serious problem
   7 ALERT level B = Potentially serious problem
  24 ALERT level C = Check and explain
  14 ALERT level G = General alerts; check

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  35 ALERT type 2 Indicator that the structure model may be wrong or deficient
   5 ALERT type 3 Indicator that the structure quality may be low
  14 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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