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 = 0.0137 A
Wavelength=0.71073



Cell:
a=13.853(4)
b=12.661(4)
c=16.390(4)



alpha=90
beta=105.906(2)
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
2764.6(14)

2764.6(14)


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


Hall group
-P 2ybc    
-P 2ybc    

Moiety formula
C17 H27 Fe N2, 2(C H Cl3), I

?


Sum formula
C19 H29 Cl6 Fe I N2

C19 H29 Cl6 Fe I N2



Mr
680.89
680.89



Dx,g cm-3
1.636
1.636



Z
4
4



Mu (mm-1)
2.252
2.252



F000
1352.0
1352.0


F000'
1355.30




h,k,lmax
16,15,19
16,15,19


Nref
4888        
4818        


Tmin,Tmax
0.806,0.956
0.806,0.956


Tmin'
0.798




Correction method= MULTI-SCAN




Data completeness= 0.986
Theta(max)= 25.030



R(reflections)= 0.0563(  3199)
wR2(reflections)= 0.1527(  4818)


S = 0.993
Npar= 267


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
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.53      
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C7     
PLAT342_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..         14      
PLAT431_ALERT_2_C Short Inter HL..A Contact  I1     ..  Cl4     ..       3.48 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  Cl6    ..  C7      ..       3.20 Ang. 
PLAT153_ALERT_1_C The su's on the Cell Axes   are Equal (x 100000)        400 Ang. 
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C18     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C19     
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   8 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   1 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
   1 ALERT type 3 Indicator that the structure quality may be low
   2 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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