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 = 0.0030 A
Wavelength=0.71073






Cell:
a=10.5701(3)
b=11.0531(3)
c=11.7699(3)





alpha=88.065(2)
beta=89.074(2)
gamma=88.757(2)




Temperature: 
120 K









Calculated
Reported




Volume
1373.83(6)

1373.83(6)




Space group
P -1       
P-1        




Hall group
-P 1       
-P 1       


Moiety formula
C12 H17 N2, B F4

?



Sum formula
C12 H17 B F4 N2

C12 H17 B F4 N2





Mr
276.09
276.09





Dx,g cm-3
1.335
1.335





Z
4
4





Mu (mm-1)
0.117
0.117





F000
576.0
576.0




F000'
576.38






h,k,lmax
13,14,15
13,14,15




Nref
6311        
6150        




Tmin,Tmax
0.939,0.966
0.939,0.966




Tmin'
0.938







Correction method= MULTI-SCAN







Data completeness= 0.974
Theta(max)= 27.490






R(reflections)= 0.0549(  4495)
wR2(reflections)= 0.1465(  6150)





S = 1.057
Npar= 397





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
PLAT213_ALERT_2_A Atom F8'             has ADP max/min Ratio .....       7.20 prola
PLAT242_ALERT_2_A Check Low       Ueq as Compared to Neighbors for         B2     

Alert level B
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for         B1     

Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97      
PLAT213_ALERT_2_C Atom F7'             has ADP max/min Ratio .....       3.60 prola
PLAT213_ALERT_2_C Atom F4'             has ADP max/min Ratio .....       3.70 prola
PLAT220_ALERT_2_C Large Non-Solvent    F     Ueq(max)/Ueq(min) ...       3.17 Ratio
PLAT432_ALERT_2_C Short Inter X...Y Contact  F4'    ..  C7      ..       2.90 Ang. 
PLAT153_ALERT_1_C The su's on the Cell Axes   are Equal (x 100000)         30 Ang. 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C12 H17 N2                                                       

Alert level G
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................      12.00 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          6      
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)        200 Deg. 
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      35.90 Deg. 
              F4'  -B1   -F4      1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      39.70 Deg. 
              F3   -B1   -F3'     1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      22.50 Deg. 
              F8   -B2   -F7'     1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      15.70 Deg. 
              F6'  -B2   -F7      1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      24.70 Deg. 
              F8'  -B2   -F6      1.555   1.555   1.555                        

   2 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   7 ALERT level C = Check and explain
   8 ALERT level G = General alerts; check

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   7 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   6 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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