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 = 0.0049 A
Wavelength=0.71073



Cell:
a=19.0961(8)
b=8.5356(5)
c=16.7145(7)



alpha=90
beta=115.869(4)
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
2451.4(2)

2451.4(2)


Space group
C 2/c      
C2/c       


Hall group
-C 2yc     
-C 2yc     

Moiety formula
C20 H30 Fe N6, 2(Cl O4)

?


Sum formula
C20 H30 Cl2 Fe N6 O8

C20 H30 Cl2 Fe N6 O8



Mr
609.25
609.25



Dx,g cm-3
1.651
1.651



Z
4
4



Mu (mm-1)
0.893
0.893



F000
1264.0
1264.0


F000'
1267.08




h,k,lmax
22,10,19
22,10,19


Nref
2166        
2106        


Tmin,Tmax
0.898,0.982
0.878,0.982


Tmin'
0.875




Correction method= EMPIRICAL




Data completeness= 0.972
Theta(max)= 25.020



R(reflections)= 0.0468(  1762)
wR2(reflections)= 0.1170(  2106)


S = 1.048
Npar= 168


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
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Fe1    --  N1      ..      19.77 su   
Alert level C
CRYSC01_ALERT_1_C The word below has not been recognised as a standard
            identifier.
            unknown
CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour.
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97      
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         Cl1     
Alert level G
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.       9.19      
   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   4 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 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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