checkCIF/PLATON report (basic structural check)

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





Datablock: 03src0042


Bond precision:
   C-C = 0.0035 A
Wavelength=0.71073



Cell:
a=8.7690(1)
b=18.3239(6)
c=10.4942(3)



alpha=90
beta=107.374(2)
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
1609.30(7)

1609.30(7)


Space group
P 21/c     
P2(1)/c    


Hall group
-P 2ybc    
-P 2ybc    

Moiety formula
C15 H23 N2, H2 O, Br

?


Sum formula
C15 H25 Br N2 O

C15 H25 Br N2 O



Mr
329.27
329.28



Dx,g cm-3
1.359
1.359



Z
4
4



Mu (mm-1)
2.550
2.550



F000
688.0
688.0


F000'
687.08




h,k,lmax
11,23,13
11,23,13


Nref
3698        
3676        


Tmin,Tmax
0.582,0.736
0.429,0.749


Tmin'
0.357




Correction method= MULTI-SCAN




Data completeness= 0.994
Theta(max)= 27.490



R(reflections)= 0.0334(  2908)
wR2(reflections)= 0.0867(  3676)


S = 1.019
Npar= 183


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 B
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.11 Ratio
Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.59 Ratio
   0 ALERT level A = In general: serious problem
   1 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
   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 03src0042 - ellipsoid plot





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