checkCIF/PLATON report (basic structural check)

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





Datablock: 05src0094


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



Cell:
a=10.9613(6)
b=11.0481(8)
c=11.1915(7)



alpha=109.102(5)
beta=100.330(5)
gamma=96.187(6)


Temperature: 
120 K






Calculated
Reported


Volume
1239.56(15)

1239.56(14)


Space group
P -1       
P-1        


Hall group
-P 1       
-P 1       

Moiety formula
C26 H22 Cl Fe N2 O2, C H2 Cl2

C26 H22 Cl Fe N2 O2, C H2 Cl2


Sum formula
C27 H24 Cl3 Fe N2 O2

C27 H24 Cl3 Fe N2 O2



Mr
570.68
570.68



Dx,g cm-3
1.529
1.529



Z
2
2



Mu (mm-1)
0.961
0.961



F000
586.0
586.0


F000'
587.75




h,k,lmax
14,14,14
14,14,14


Nref
5686        
5641        


Tmin,Tmax
0.750,0.825
0.700,0.831


Tmin'
0.681




Correction method= MULTI-SCAN




Data completeness= 0.992
Theta(max)= 27.480



R(reflections)= 0.0336(  4701)
wR2(reflections)= 0.0850(  5641)


S = 1.041
Npar= 318


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 B
PLAT412_ALERT_2_B Short Intra XH3 .. XHn     H2A    ..  H26A    ..       1.72 Ang. 
Alert level C
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              C H2 Cl2                                                         
Alert level G
PLAT333_ALERT_2_G Check Large Av C6-Ring C-C Dist. C4     -C13           1.41 Ang. 
PLAT333_ALERT_2_G Check Large Av C6-Ring C-C Dist. C16    -C25           1.41 Ang. 
   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   1 ALERT level C = Check and explain
   2 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
   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 13/08/2009; check.def file version of 12/08/2009

Datablock 05src0094 - ellipsoid plot





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