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 = 0.0057 A
Wavelength=0.71073



Cell:
a=9.5060(3)
b=9.9913(5)
c=13.4646(8)



alpha=71.383(2)
beta=87.972(3)
gamma=62.935(3)


Temperature: 
120 K






Calculated
Reported


Volume
1070.01(10)

1070.01(9)


Space group
P -1       
P-1        


Hall group
-P 1       
-P 1       

Moiety formula
C19 H31 N2, B F4

?


Sum formula
C19 H31 B F4 N2

C19 H31 B F4 N2



Mr
374.27
374.27



Dx,g cm-3
1.162
1.162



Z
2
2



Mu (mm-1)
0.092
0.092



F000
400.0
400.0


F000'
400.23




h,k,lmax
12,12,17
12,12,17


Nref
4766        
4658        


Tmin,Tmax
0.970,0.994
0.947,0.994


Tmin'
0.946




Correction method= MULTI-SCAN




Data completeness= 0.977
Theta(max)= 27.190



R(reflections)= 0.0730(  2398)
wR2(reflections)= 0.2518(  4658)


S = 1.042
Npar= 266


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
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.252
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98      
PLAT214_ALERT_2_C Atom F2'     (Anion/Solvent) ADP max/min Ratio         4.50 prola
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.19 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.44 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C10    --  C11     ..       5.23 su   
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          6      
PLAT031_ALERT_4_C Refined Extinction Parameter within Range ......       3.13 Sigma
PLAT231_ALERT_4_C Hirshfeld Test (Solvent)   F4     --  B1      ..       7.01 su   
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of          F4     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of          B1     
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              B F4                                                             
Alert level G
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large..       0.13      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         42      
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................      38.00 Perc.
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  12 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
   4 ALERT type 2 Indicator that the structure model may be wrong or deficient
   5 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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