checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: s92


Bond precision:
   C-C = 0.0099 A
Wavelength=0.71073



Cell:
a=29.4892(5)
b=10.7143(2)
c=34.1321(6)



alpha=90
beta=97.653(4)
gamma=90


Temperature: 
150 K






Calculated
Reported


Volume
10688.2(3)

10688.2(3)


Space group
C 2/c      
C2/c       


Hall group
-C 2yc     
-C 2yc     

Moiety formula
C70 H74 Cl2 Cu3 N4 O12 P4 S6, 2(F6 P)

?


Sum formula
C70 H74 Cl2 Cu3 F12 N4 O12 P6 S6

C70 H74 Cl2 Cu3 F12 N4 O12 P6 S6



Mr
2031.12
2031.03



Dx,g cm-3
1.262
1.262



Z
4
4



Mu (mm-1)
0.916
0.916



F000
4132.0
4132.0


F000'
4144.32




h,k,lmax
34,12,40
34,12,40


Nref
9121        
8792        


Tmin,Tmax
0.896,0.912
0.875,0.914


Tmin'
0.872




Correction method= EMPIRICAL




Data completeness= 0.964
Theta(max)= 24.710



R(reflections)= 0.0666(  4254)
wR2(reflections)= 0.1651(  8792)


S = 0.871
Npar= 521


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
PLAT602_ALERT_2_A VERY LARGE Solvent Accessible VOID(S) in Structure        !
Alert level C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.12
            Rint given   0.144
THETM01_ALERT_3_C  The value of sine(theta_max)/wavelength is less than 0.590
            Calculated sin(theta_max)/wavelength =    0.5882
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         48 Perc.
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.96      
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C32    --  C33     ..       5.22 su   
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..         10      
PLAT420_ALERT_2_C D-H Without Acceptor       N2     -   H2B    ...          ?      
PLAT234_ALERT_4_C Large Hirshfeld Difference C25    --  C26     ..       0.16 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C30    --  C31     ..       0.16 Ang. 
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of          P3     
   1 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  10 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

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