checkCIF/PLATON report (basic structural check)

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





Datablock: 2008lsh086


Bond precision:
   C-C = 0.0030 A
Wavelength=0.71073



Cell:
a=9.5368(2)
b=14.7516(4)
c=4.5621(1)



alpha=90
beta=90
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
641.81(3)
641.81(3)


Space group
P 21 21 2  
P21 21 2   


Hall group
P 2 2ab    
 ?         

Moiety formula
C13 H10 Br2 N2 O

?


Sum formula
C13 H10 Br2 N2 O

C13 H10 Br2 N2 O



Mr
370.03
370.05



Dx,g cm-3
1.915
1.915



Z
2
2



Mu (mm-1)
6.303
6.303



F000
360.0
360.0


F000'
359.04




h,k,lmax
12,19,5
12,19,5


Nref
892[  1469]
1462        


Tmin,Tmax
0.642,0.777
0.223,0.787


Tmin'
0.116




Correction method= MULTI-SCAN




Data completeness= 1.64/1.00
Theta(max)= 27.500



R(reflections)= 0.0198(  1418)
wR2(reflections)= 0.0468(  1462)


S = 1.106
Npar= 87


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 G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           27.50
           From the CIF: _reflns_number_total               1462
           Count of symmetry unique reflns          892
           Completeness (_total/calc)            163.90%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       570
           Fraction of Friedel pairs measured     0.639
           Are heavy atom types Z>Si present        yes
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   0 ALERT level C = Check and explain
   1 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
   0 ALERT type 3 Indicator that the structure quality may be low
   1 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 25/02/2009; check.def file version of 25/02/2009

Datablock 2008lsh086 - ellipsoid plot





 Download CIF editor (publCIF) from the IUCr 

 Download CIF editor (enCIFer) from the CCDC 

 Test a new CIF entry