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 = 0.0043 A
Wavelength=0.71073



Cell:
a=6.179(3)
b=17.150(7)
c=20.284(7)



alpha=75.3973(18)
beta=89.419(2)
gamma=84.076(2)


Temperature: 
120 K






Calculated
Reported


Volume
2068.7(15)

2068.1(16)


Space group
P -1       
P-1        


Hall group
-P 1       
-P 1       

Moiety formula
3(C15 H16 O2), C H Cl3

?


Sum formula
C46 H49 Cl3 O6

C46 H49 Cl3 O6



Mr
804.20
804.20



Dx,g cm-3
1.291
1.291



Z
2
2



Mu (mm-1)
0.270
0.270



F000
848.0
848.0


F000'
849.24




h,k,lmax
8,22,26
8,22,26


Nref
9449        
9380        


Tmin,Tmax
0.968,0.992
0.953,0.992


Tmin'
0.953




Correction method= MULTI-SCAN




Data completeness= 0.993
Theta(max)= 27.480



R(reflections)= 0.0671(  5546)
wR2(reflections)= 0.1751(  9380)


S = 1.019
Npar= 509


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 C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.12
            Rint given   0.139
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C61     
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C15 H16 O2                                                       
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3      
              C15 H16 O2                                                       
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   4 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
   0 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   3 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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