checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: s92


Bond precision:
   C-C = 0.0075 A
Wavelength=0.71073



Cell:
a=10.2730(3)
b=16.4508(5)
c=11.1879(4)



alpha=90
beta=96.538(2)
gamma=90


Temperature: 
150 K






Calculated
Reported


Volume
1878.45(10)

1878.45(10)


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


Hall group
-P 2ybc    
-P 2ybc    

Moiety formula
C26 H17 Br Fe

?


Sum formula
C26 H17 Br Fe

C26 H17 Br Fe



Mr
465.15
465.16



Dx,g cm-3
1.645
1.645



Z
4
4



Mu (mm-1)
2.939
2.939



F000
936.0
936.0


F000'
936.51




h,k,lmax
12,19,13
12,19,13


Nref
3314        
3299        


Tmin,Tmax
0.710,0.863
0.473,0.867


Tmin'
0.410




Correction method= EMPIRICAL




Data completeness= 0.995
Theta(max)= 25.030



R(reflections)= 0.0524(  2580)
wR2(reflections)= 0.1499(  3299)


S = 1.069
Npar= 254


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
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          8      
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C10    -   C11    ...       1.42 Ang. 
PLAT371_ALERT_2_C Long   C(sp2)-C(sp1) Bond  C12    -   C13    ...       1.42 Ang. 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C26 H17 Br Fe                                                    
Alert level G
PLAT333_ALERT_2_G Check Large Av C6-Ring C-C Dist. C13    -C26           1.41 Ang. 
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   4 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
   3 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
   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 13/08/2009; check.def file version of 12/08/2009

Datablock s92 - ellipsoid plot





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