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 = 0.0103 A
Wavelength=0.71073






Cell:
a=15.6500(3)
b=14.7771(4)
c=27.3245(5)





alpha=90
beta=102.417(2)
gamma=90




Temperature: 
120 K









Calculated
Reported




Volume
6171.3(2)

6171.3(2)




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




Hall group
-P 2ybc    
-P 2ybc    


Moiety formula
C41 H29 As3 F3 Fe, C24 H20 B, 4(C2 H3 N)

?



Sum formula
C73 H61 As3 B F3 Fe N4

C73 H61 As3 B F3 Fe N4





Mr
1342.68
1342.68





Dx,g cm-3
1.445
1.445





Z
4
4





Mu (mm-1)
1.897
1.897





F000
2736.0
2736.0




F000'
2738.81






h,k,lmax
20,19,35
20,19,34




Nref
14152        
13882        




Tmin,Tmax
0.796,0.981
0.751,0.981




Tmin'
0.738







Correction method= MULTI-SCAN







Data completeness= 0.981
Theta(max)= 27.480






R(reflections)= 0.0894(  9497)
wR2(reflections)= 0.2826( 13882)





S = 1.128
Npar= 746





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
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       6.13 Ratio

Alert level B
PLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) .......          5      
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.63 Ratio
PLAT230_ALERT_2_B Hirshfeld Test Diff for    F2     --  C19     ..       8.21 su   
PLAT230_ALERT_2_B Hirshfeld Test Diff for    F3     --  C35     ..      10.07 su   
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  As1    --  Fe1     ..      16.23 su   
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  As2    --  Fe1     ..      16.71 su   
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  As3    --  Fe1     ..      31.64 su   
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        Fe1     
PLAT369_ALERT_2_B Long   C(sp2)-C(sp2) Bond  C2     -   C3     ...       1.60 Ang. 

Alert level C
DIFMX01_ALERT_2_C  The maximum difference density is > 0.1*ZMAX*0.75
            _refine_diff_density_max given =      3.210
            Test value =      2.475
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.283
PLAT084_ALERT_2_C High R2 Value ..................................       0.28      
PLAT097_ALERT_2_C Large Reported Max.  (Positive) Residual Density       3.21 eA-3 
PLAT230_ALERT_2_C Hirshfeld Test Diff for    As3    --  C29     ..       6.04 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    As3    --  C30     ..       5.78 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    As3    --  C36     ..       6.46 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    F1     --  C11     ..       6.69 su   
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        As3     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C2     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C5     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C35     
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..         10      
PLAT368_ALERT_2_C Short  C(sp2)-C(sp2) Bond  C1     -   C5     ...       1.22 Ang. 
PLAT368_ALERT_2_C Short  C(sp2)-C(sp2) Bond  C4     -   C5     ...       1.22 Ang. 
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C73     

Alert level G
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large..       0.15      
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.      13.22      

   1 ALERT level A = In general: serious problem
   9 ALERT level B = Potentially serious problem
  17 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
  24 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 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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