checkCIF/PLATON report (basic structural check)

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





Datablock: 2010src0036


Bond precision:
   C-C = 0.0086 A
Wavelength=0.71073



Cell:
a=8.5959(2)
b=13.7519(4)
c=15.1599(5)



alpha=90
beta=92.572(2)
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
1790.25(9)

1790.25(9)


Space group
P 21/c     
P2(1)/c    


Hall group
-P 2ybc    
 ?         

Moiety formula
C17 H15 Br Cl N2 O3 Re

?


Sum formula
C17 H15 Br Cl N2 O3 Re

C17 H15 Br Cl N2 O3 Re



Mr
596.87
596.87



Dx,g cm-3
2.214
2.215



Z
4
4



Mu (mm-1)
9.187
9.187



F000
1128.0
1128.0


F000'
1124.13




h,k,lmax
11,17,19
11,17,19


Nref
4093        
4090        


Tmin,Tmax
0.248,0.437
0.199,0.492


Tmin'
0.088




Correction method= MULTI-SCAN




Data completeness= 0.999
Theta(max)= 27.480



R(reflections)= 0.0334(  3471)
wR2(reflections)= 0.0774(  4090)


S = 1.074
Npar= 255


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
PLAT213_ALERT_2_C Atom O51             has ADP max/min Ratio .....       4.00 prola
PLAT342_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          9      
PLAT431_ALERT_2_C Short Inter HL..A Contact  Br1    ..  O41     ..       3.18 Ang. 
PLAT431_ALERT_2_C Short Inter HL..A Contact  Br1    ..  Cl41    ..       3.41 Ang. 
Alert level G
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.       8.95      
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................      11.00 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         45      
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   4 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 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
   0 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 2010src0036 - ellipsoid plot





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