checkCIF/PLATON report (basic structural check)

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





Datablock: s93


Bond precision:
   C-C = 0.0091 A
Wavelength=0.71073



Cell:
a=8.6203(11)
b=10.5084(13)
c=11.3286(15)



alpha=80.528(5)
beta=73.494(5)
gamma=71.177(5)


Temperature: 
120 K






Calculated
Reported


Volume
928.3(2)

928.3(2)


Space group
P -1       
P-1        


Hall group
-P 1       
-P 1       

Moiety formula
C22 H23 Fe N O2

?


Sum formula
C22 H23 Fe N O2

C22 H23 Fe N O2



Mr
389.26
389.26



Dx,g cm-3
1.393
1.393



Z
2
2



Mu (mm-1)
0.828
0.828



F000
408.0
408.0


F000'
408.83




h,k,lmax
11,13,14
11,13,14


Nref
4249        
4147        


Tmin,Tmax
0.942,0.992
0.907,0.992


Tmin'
0.905




Correction method= MULTI-SCAN




Data completeness= 0.976
Theta(max)= 27.460



R(reflections)= 0.0952(  2232)
wR2(reflections)= 0.2270(  4147)


S = 0.985
Npar= 236


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
RINTA01_ALERT_3_B  The value of Rint is greater than 0.18
            Rint given   0.193
PLAT020_ALERT_3_B The value of Rint is greater than 0.12 .........       0.19      
Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98      
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          9      
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C22 H23 Fe N O2                                                  
Alert level G
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)        500 Deg. 
PLAT793_ALERT_4_G The Model has Chirality at C11     (Verify) ....          R      
   0 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
   3 ALERT level C = Check and explain
   2 ALERT level G = General alerts; check

   1 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
   4 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 s93 - ellipsoid plot





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