checkCIF/PLATON report (basic structural check)

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





Datablock: 04src0088


Bond precision:
   C-C = 0.0021 A
Wavelength=0.71073



Cell:
a=9.2017(1)
b=16.0731(3)
c=18.2782(4)



alpha=90
beta=90
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
2703.34(8)

2703.34(8)


Space group
P b c a    
Pbca       


Hall group
-P 2ac 2ab 
-P 2ac 2ab 

Moiety formula
C11 H15 N2, F6 P

?


Sum formula
C11 H15 F6 N2 P

C11 H15 F6 N2 P



Mr
320.22
320.22



Dx,g cm-3
1.574
1.574



Z
8
8



Mu (mm-1)
0.265
0.265



F000
1312.0
1312.0


F000'
1313.83




h,k,lmax
11,20,23
11,20,23


Nref
3094        
3078        


Tmin,Tmax
0.909,0.948
0.890,0.949


Tmin'
0.888




Correction method= MULTI-SCAN




Data completeness= 0.995
Theta(max)= 27.480



R(reflections)= 0.0431(  2653)
wR2(reflections)= 0.1265(  3078)


S = 1.038
Npar= 184


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
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         P1     
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   1 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
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
   0 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 04src0088 - ellipsoid plot





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