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 = 0.0058 A
Wavelength=0.71073



Cell:
a=11.7172(2)
b=12.5417(2)
c=13.7674(2)



alpha=69.7750(6)
beta=69.7460(6)
gamma=70.6080(7)


Temperature: 
120 K






Calculated
Reported


Volume
1728.45(5)

1728.45(5)


Space group
P -1       
P-1        


Hall group
-P 1       
-P 1       

Moiety formula
C29 H38 I2 O11 P Zn

?


Sum formula
C29 H38 I2 O11 P Zn

C29 H38 I2 O11 P Zn



Mr
912.75
912.73



Dx,g cm-3
1.754
1.754



Z
2
2



Mu (mm-1)
2.597
2.597



F000
902.0
902.0


F000'
901.27




h,k,lmax
15,16,17
15,16,17


Nref
7931        
7839        


Tmin,Tmax
0.463,0.595
0.423,0.625


Tmin'
0.350




Correction method= EMPIRICAL




Data completeness= 0.988
Theta(max)= 27.480



R(reflections)= 0.0419(  6683)
wR2(reflections)= 0.1111(  7839)


S = 1.026
Npar= 408


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) ...       6.48 Ratio
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       6.54 Ratio
Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for    O11    --  C28     ..      14.59 su   
PLAT360_ALERT_2_B Short  C(sp3)-C(sp3) Bond  C28    -   C29    ...       1.31 Ang. 
Alert level C
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  I2     --  Zn1     ..       5.42 su   
PLAT153_ALERT_1_C The su's on the Cell Axes   are Equal (x 100000)         20 Ang. 
Alert level G
PLAT180_ALERT_4_G Check Cell Rounding: # of Values Ending with 0 =          3      
   2 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
   2 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 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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