checkCIF/PLATON report (basic structural check)

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





Datablock: 2003src0142


Bond precision:
   C-C = 0.0058 A
Wavelength=0.71073



Cell:
a=8.8116(6)
b=14.0610(15)
c=19.943(2)



alpha=90
beta=101.333(6)
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
2422.8(4)

2422.8(4)


Space group
C 2/c      
C2/c       


Hall group
-C 2yc     
-C 2yc     

Moiety formula
C27 H33 B3 O3

C27 H33 B3 O3


Sum formula
C27 H33 B3 O3

C27 H33 B3 O3



Mr
437.96
437.96



Dx,g cm-3
1.201
1.201



Z
4
4



Mu (mm-1)
0.074
0.074



F000
936.0
936.0


F000'
936.38




h,k,lmax
11,18,25
11,18,25


Nref
2778        
2750        


Tmin,Tmax
0.993,0.997
0.993,0.997


Tmin'
0.993




Correction method= MULTI-SCAN




Data completeness= 0.990
Theta(max)= 27.470



R(reflections)= 0.0881(  1315)
wR2(reflections)= 0.2952(  2750)


S = 0.946
Npar= 152


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 B
PLAT413_ALERT_2_B Short Inter XH3 .. XHn     H3C    ..  H3C     ..       2.06 Ang. 
Alert level C
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.295
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         48 Perc.
PLAT084_ALERT_2_C High R2 Value ..................................       0.30      
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          6      
Alert level G
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large..       0.18      
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety         C3     
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety         C6     
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety         C9     
PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety        C12     
   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   4 ALERT level C = Check and explain
   5 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
   3 ALERT type 3 Indicator that the structure quality may be low
   4 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 2003src0142 - ellipsoid plot





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