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 = 0.0047 A
Wavelength=0.71073



Cell:
a=5.1010(2)
b=18.7081(8)
c=13.7459(7)



alpha=90
beta=90.676(2)
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
1311.68(10)

1311.68(10)


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


Hall group
-P 2yn     
-P 2yn     

Moiety formula
C12 H17 N2, H2 O, Br

?


Sum formula
C12 H19 Br N2 O

C12 H19 Br N2 O



Mr
287.19
287.20



Dx,g cm-3
1.454
1.454



Z
4
4



Mu (mm-1)
3.117
3.117



F000
592.0
592.0


F000'
591.06




h,k,lmax
6,22,16
6,22,16


Nref
2310        
2291        


Tmin,Tmax
0.541,0.536
0.575,0.575


Tmin'
0.531




Correction method= MULTI-SCAN




Data completeness= 0.992
Theta(max)= 25.020



R(reflections)= 0.0387(  1857)
wR2(reflections)= 0.0998(  2291)


S = 1.060
Npar= 221


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) ...       4.29 Ratio
Alert level C
PLAT245_ALERT_2_C U(iso) H12C    Smaller than U(eq) C12     by ...       0.01 AngSq
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C12 H17 N2                                                       
Alert level G
PLAT128_ALERT_4_G Non-standard setting of Space-group P21/c   ....      P21/n      
PLAT164_ALERT_4_G Nr. of Refined C-H H-Atoms in Heavy-Atom Struct.         17      
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          2      
   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   2 ALERT level C = Check and explain
   3 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
   4 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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