checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing ....                     Interpreting this report





Datablock: 05src0132


Bond precision:
   C-C = 0.0023 A
Wavelength=0.71073



Cell:
a=12.9559(9)
b=13.0944(7)
c=14.6714(6)



alpha=79.742(4)
beta=80.895(5)
gamma=61.807(4)


Temperature: 
120 K






Calculated
Reported


Volume
2150.8(2)

2150.7(2)


Space group
P -1       
P-1        


Hall group
-P 1       
-P 1       

Moiety formula
C42 H43 B2 F15 Li O3 P

C42 H43 B2 F15 Li O3 P


Sum formula
C42 H43 B2 F15 Li O3 P

C42 H43 B2 F15 Li O3 P



Mr
940.29
940.29



Dx,g cm-3
1.452
1.452



Z
2
2



Mu (mm-1)
0.168
0.168



F000
964.0
964.0


F000'
964.96




h,k,lmax
16,17,19
16,17,19


Nref
9866        
9827        


Tmin,Tmax
0.960,0.970
0.928,0.970


Tmin'
0.927




Correction method= MULTI-SCAN




Data completeness= 0.996
Theta(max)= 27.500



R(reflections)= 0.0381(  8260)
wR2(reflections)= 0.1016(  9827)


S = 1.025
Npar= 596


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
PLAT780_ALERT_1_A Coordinates do not Form a Properly Connected Set          ?
Alert level B
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.19 Ratio
Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.41      
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.97 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O3     --  C41     ..       6.51 su   
   1 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   3 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   1 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
   1 ALERT type 3 Indicator that the structure quality may be low
   0 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 05src0132 - ellipsoid plot





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