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 = 0.0047 A
Wavelength=0.71073



Cell:
a=12.9524(6)
b=17.6853(8)
c=9.3650(4)



alpha=90
beta=110.787(3)
gamma=90


Temperature: 
150 K






Calculated
Reported


Volume
2005.57(16)

2005.57(16)


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


Hall group
-P 2ybc    
 ?         

Moiety formula
C23 H19 Fe N3 O2, H2 O

?


Sum formula
C23 H21 Fe N3 O3

C23 H21 Fe N3 O3



Mr
443.28
443.28



Dx,g cm-3
1.468
1.468



Z
4
4



Mu (mm-1)
0.783
0.783



F000
920.0
920.0


F000'
921.71




h,k,lmax
15,21,11
15,21,11


Nref
3936        
3901        


Tmin,Tmax
0.962,0.962
0.962,0.962


Tmin'
0.962




Correction method= MULTI-SCAN




Data completeness= 0.991
Theta(max)= 26.000



R(reflections)= 0.0474(  2459)
wR2(reflections)= 0.1071(  3901)


S = 0.932
Npar= 299


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 A
PLAT725_ALERT_2_A D-H     Calc    10.11000, Rep     0.88000 Dev...       9.23 Ang. 
              N3   -H3      1.555   1.555                                      
PLAT726_ALERT_2_A H...A   Calc     9.19000, Rep     2.15000 Dev...       7.04 Ang. 
              H3   -O3      1.555   1.555                                      
PLAT721_ALERT_1_A Bond    Calc    10.11000, Rep     0.88000 Dev...       9.23 Ang. 
              N3   -H3      1.555   1.555                                      
PLAT721_ALERT_1_A Bond    Calc     8.02000, Rep     0.95000 Dev...       7.07 Ang. 
              C2   -H2A     1.555   1.555                                      
PLAT722_ALERT_1_A Angle   Calc      169.00, Rep      116.60 Dev...      52.40 Deg. 
              C13  -N3   -H3      1.555   1.555   1.555                        
PLAT722_ALERT_1_A Angle   Calc       44.00, Rep      116.60 Dev...      72.60 Deg. 
              C12  -N3   -H3      1.555   1.555   1.555                        
PLAT722_ALERT_1_A Angle   Calc      132.00, Rep      120.00 Dev...      12.00 Deg. 
              C3   -C2   -H2A     1.555   1.555   1.555                        
PLAT722_ALERT_1_A Angle   Calc       17.00, Rep      120.00 Dev...     103.00 Deg. 
              C1   -C2   -H2A     1.555   1.555   1.555                        
PLAT728_ALERT_1_A D-H..A  Calc       17.00, Rep      162.20 Dev...     145.20 Deg. 
              N3   -H3   -O3      1.555   1.555   1.555                        
Alert level C
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C19    --  C20     ..       6.03 su   
PLAT245_ALERT_2_C U(iso) H5      Smaller than U(eq) C5      by ...       0.02 AngSq
PLAT195_ALERT_1_C Missing _cell_measurement_theta_max   datum ....          ?
PLAT196_ALERT_1_C Missing _cell_measurement_theta_min   datum ....          ?
Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          1      
   9 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

   9 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
   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 s92 - ellipsoid plot





 Download CIF editor (publCIF) from the IUCr 

 Download CIF editor (enCIFer) from the CCDC 

 Test a new CIF entry