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 = 0.0097 A
Wavelength=0.71073



Cell:
a=14.7387(12)
b=10.7713(9)
c=23.365(2)



alpha=90
beta=90
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
3709.3(5)

3709.4(6)


Space group
P n a 21   
Pna2(1)    


Hall group
P 2c -2n   
P 2c -2n   

Moiety formula
C21 H12 Br F6 Fe N

?


Sum formula
C21 H12 Br F6 Fe N

C21 H12 Br F6 Fe N



Mr
528.07
528.08



Dx,g cm-3
1.891
1.891



Z
8
8



Mu (mm-1)
3.034
3.034



F000
2080.0
2080.0


F000'
2081.71




h,k,lmax
19,13,30
19,13,30


Nref
4352[  8497]
8235        


Tmin,Tmax
0.280,0.859
0.281,0.863


Tmin'
0.176




Correction method= MULTI-SCAN




Data completeness= 1.89/0.97
Theta(max)= 27.480



R(reflections)= 0.0523(  6449)
wR2(reflections)= 0.1409(  8235)


S = 1.040
Npar= 542


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
PLAT213_ALERT_2_B Atom C32             has ADP max/min Ratio .....       5.00 oblat
Alert level C
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.425
           From the CIF: _refine_ls_abs_structure_Flack_su    0.013
PLAT213_ALERT_2_C Atom F32             has ADP max/min Ratio .....       3.40 prola
PLAT213_ALERT_2_C Atom C49             has ADP max/min Ratio .....       3.60 oblat
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C20     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C50     
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..         10      
PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond  C31    -   C32    ...       1.37 Ang. 
PLAT431_ALERT_2_C Short Inter HL..A Contact  Br1    ..  F34     ..       3.16 Ang. 
PLAT431_ALERT_2_C Short Inter HL..A Contact  Br31   ..  F4      ..       3.15 Ang. 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              C21 H12 Br F6 Fe N                                               
Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           27.48
           From the CIF: _reflns_number_total               8235
           Count of symmetry unique reflns         4352
           Completeness (_total/calc)            189.22%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      3883
           Fraction of Friedel pairs measured     0.892
           Are heavy atom types Z>Si present        yes
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......        669      
PLAT033_ALERT_4_G Flack x Parameter Value Deviates from Zero .....       0.43      
   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
  10 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   8 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   4 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





 Download CIF editor (publCIF) from the IUCr 

 Download CIF editor (enCIFer) from the CCDC 

 Test a new CIF entry