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 = 0.0174 A
Wavelength=0.71073



Cell:
a=10.7863(9)
b=18.4652(15)
c=19.0801(19)



alpha=68.711(4)
beta=81.679(5)
gamma=82.351(7)


Temperature: 
120 K






Calculated
Reported


Volume
3490.2(5)

3490.2(5)


Space group
P -1       
P-1        


Hall group
-P 1       
-P 1       

Moiety formula
C104 H96 Cl40 O28 Si8

?


Sum formula
C104 H96 Cl40 O28 Si8

C104 H96 Cl40 O28 Si8



Mr
3436.53
3436.53



Dx,g cm-3
1.635
1.635



Z
1
1



Mu (mm-1)
0.910
0.910



F000
1736.0
1736.0


F000'
1743.14




h,k,lmax
14,24,24
13,23,24


Nref
16097        
12068        


Tmin,Tmax
0.880,0.973
0.883,0.973


Tmin'
0.880




Correction method= MULTI-SCAN




Data completeness= 0.750
Theta(max)= 27.550



R(reflections)= 0.0794(  3235)
wR2(reflections)= 0.1680( 12068)


S = 0.859
Npar= 819


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
REFLT03_ALERT_3_A  Reflection count < 85% complete (theta max?)
           From the CIF: _diffrn_reflns_theta_max           27.55
           From the CIF: _diffrn_reflns_theta_full          27.55
           From the CIF: _reflns_number_total              12068
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns        16097
           Completeness (_total/calc)             74.97%
PLAT026_ALERT_3_A Ratio Observed / Unique Reflections too Low ....         27 Perc.
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.75      
Alert level B
RINTA01_ALERT_3_B  The value of Rint is greater than 0.18
            Rint given   0.246
PLAT020_ALERT_3_B The value of Rint is greater than 0.12 .........       0.25      
PLAT340_ALERT_3_B Low Bond Precision on  C-C Bonds (x 1000) Ang ..         17      
Alert level C
PLAT230_ALERT_2_C Hirshfeld Test Diff for    Cl12   --  C12     ..       5.44 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C6     --  C7      ..       5.06 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C34    --  C35     ..       5.77 su   
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C37     
PLAT431_ALERT_2_C Short Inter HL..A Contact  Cl10   ..  O13     ..       3.12 Ang. 
PLAT431_ALERT_2_C Short Inter HL..A Contact  Cl38   ..  O11     ..       3.04 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  Cl10   ..  C46     ..       3.24 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference Cl37   --  C37     ..       0.16 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference Cl38   --  C38     ..       0.18 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference Cl48   --  C48     ..       0.17 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference O8     --  C7      ..       0.18 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference O10    --  C21     ..       0.19 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference O11    --  C33     ..       0.15 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C3     --  C4      ..       0.17 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C3     --  C5      ..       0.18 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C3     --  C6      ..       0.18 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C8     --  C13     ..       0.23 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C9     --  C10     ..       0.17 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C10    --  C11     ..       0.21 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C19    --  C20     ..       0.21 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C23    --  C24     ..       0.19 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C25    --  C26     ..       0.18 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C29    --  C30     ..       0.21 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C35    --  C36     ..       0.21 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C37    --  C38     ..       0.19 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C47    --  C48     ..       0.16 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C50    --  C51     ..       0.20 Ang. 
   3 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
  27 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   7 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
  20 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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