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=18.8487(4)
b=17.6656(4)
c=17.0546(4)



alpha=90
beta=104.054(1)
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
5508.8(2)

5508.8(2)


Space group
C 2/c      
C2/c       


Hall group
-C 2yc     
-C 2yc     

Moiety formula
C24 H48 Co2 N18, C2 F6 O6 S2, 2(C F3 O3 S), 2(C H3 N O2)

?


Sum formula
C30 H54 Co2 F12 N20 O16 S4

C30 H54 Co2 F12 N20 O16 S4



Mr
1425.07
1425.03



Dx,g cm-3
1.718
1.718



Z
4
4



Mu (mm-1)
0.875
0.875



F000
2912.0
2912.0


F000'
2918.49




h,k,lmax
24,22,22
24,22,22


Nref
6311        
6299        


Tmin,Tmax
0.939,0.983
0.831,0.983


Tmin'
0.825




Correction method= MULTI-SCAN




Data completeness= 0.998
Theta(max)= 27.460



R(reflections)= 0.0549(  4660)
wR2(reflections)= 0.1389(  6299)


S = 1.024
Npar= 460


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 C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.12
            Rint given   0.140
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Co1    --  N3      ..       6.34 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Co1    --  N22     ..       5.09 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Co1    --  N23     ..       5.67 su   
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.50      
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........       O51A     
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........       O51B     
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........       O52A     
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........       O53B     
PLAT432_ALERT_2_C Short Inter X...Y Contact  O51A   ..  C13     ..       2.95 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  O51A   ..  C12     ..       2.98 Ang. 
PLAT153_ALERT_1_C The su's on the Cell Axes   are Equal (x 100000)         40 Ang. 
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C41     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         N31     
Alert level G
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.      15.52      
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................      13.00 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         57      
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  14 ALERT level C = Check and explain
   4 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  11 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
   2 ALERT type 4 Improvement, methodology, query or suggestion
   1 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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