checkCIF/PLATON report (basic structural check)

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





Datablock: 2009src1074a


Bond precision:
   C-C = 0.0154 A
Wavelength=0.71073



Cell:
a=10.5375(7)
b=15.9336(12)
c=31.372(2)



alpha=90
beta=90
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
5267.4(6)

5267.4(7)


Space group
P 21 21 21 
P 21 21 21 


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

Moiety formula
C28 H36 O5 Si

C28 H36 O5 Si


Sum formula
C28 H36 O5 Si

C28 H36 O5 Si



Mr
480.66
480.66



Dx,g cm-3
1.212
1.212



Z
8
8



Mu (mm-1)
0.124
0.124



F000
2064.0
2064.0


F000'
2065.58




h,k,lmax
10,15,31
10,15,31


Nref
3122[  5491]
3108        


Tmin,Tmax
0.994,0.996
0.964,0.996


Tmin'
0.963




Correction method= MULTI-SCAN




Data completeness= 1.00/0.57
Theta(max)= 20.800



R(reflections)= 0.0791(  2689)
wR2(reflections)= 0.1543(  3108)


S = 1.195
Npar= 623


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
THETM01_ALERT_3_A  The value of sine(theta_max)/wavelength is less than 0.550
            Calculated sin(theta_max)/wavelength =    0.4996
Alert level B
REFNR01_ALERT_3_B  Ratio of reflections to parameters is < 6 for a
            non-centrosymmetric structure, where ZMAX < 18
            sine(theta)/lambda                0.4996
            Proportion of unique data used    1.0000
            Ratio reflections to parameters   4.9888
PLAT089_ALERT_3_B Poor Data / Parameter Ratio (Zmax .LT. 18) .....       4.99      
PLAT340_ALERT_3_B Low Bond Precision on  C-C Bonds (x 1000) Ang ..         15      
Alert level C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.12
            Rint given   0.156
PLAT020_ALERT_3_C The value of Rint is greater than 0.12 .........       0.16      
PLAT213_ALERT_2_C Atom C9              has ADP max/min Ratio .....       4.00 oblat
PLAT213_ALERT_2_C Atom C25             has ADP max/min Ratio .....       3.70 prola
PLAT234_ALERT_4_C Large Hirshfeld Difference C1     --  C2      ..       0.16 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C3     --  C4      ..       0.15 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C5     --  C7      ..       0.17 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C9     --  C10     ..       0.19 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C13    --  C18     ..       0.17 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C14    --  C15     ..       0.17 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C15    --  C16     ..       0.17 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C21    --  C22     ..       0.21 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C25    --  C26     ..       0.20 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C25    --  C28     ..       0.16 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C55    --  C57     ..       0.16 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C66    --  C67     ..       0.16 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           20.80
           From the CIF: _reflns_number_total               3108
           Count of symmetry unique reflns         3122
           Completeness (_total/calc)             99.55%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present        yes
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.      14.42      
PLAT791_ALERT_4_G The Model has Chirality at C2      (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C4      (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C8      (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C10     (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C11     (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C52     (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C54     (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C58     (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C60     (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C61     (Verify) ....          S      
   1 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
  16 ALERT level C = Check and explain
  12 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 ALERT type 2 Indicator that the structure model may be wrong or deficient
   6 ALERT type 3 Indicator that the structure quality may be low
  23 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 2009src1074a - ellipsoid plot





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