checkCIF/PLATON report (basic structural check)

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





Datablock: 04src0988r


Bond precision:
   C-C = 0.0072 A
Wavelength=0.71073



Cell:
a=41.67(2)
b=4.965(3)
c=9.731(7)



alpha=90
beta=101.49(8)
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
1973(2)

1973(2)


Space group
C 2/c      
C2/c       


Hall group
-C 2yc     
-C 2yc     

Moiety formula
C22 H26 N2 O4

C22 H26 N2 O4


Sum formula
C22 H26 N2 O4

C22 H26 N2 O4



Mr
382.45
382.45



Dx,g cm-3
1.288
1.288



Z
4
4



Mu (mm-1)
0.089
0.089



F000
816.0
816.0


F000'
816.38




h,k,lmax
54,6,12
54,6,12


Nref
2271        
2253        


Tmin,Tmax
0.991,0.999
0.977,1.000


Tmin'
0.977




Correction method= MULTI-SCAN




Data completeness= 0.992
Theta(max)= 27.500



R(reflections)= 0.1155(  1719)
wR2(reflections)= 0.2709(  2253)


S = 1.207
Npar= 136


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
PLAT149_ALERT_3_B su on the   beta   Angle is Too Large (x 100) ..          8 Deg. 
Alert level C
RFACG01_ALERT_3_C  The value of the R factor is > 0.10
            R factor given   0.116
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.271
PLAT082_ALERT_2_C High R1 Value ..................................       0.12      
PLAT084_ALERT_2_C High R2 Value ..................................       0.27      
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          7      
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C22 H26 N2 O4                                                    
Alert level G
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.      21.92      
   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   6 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 ALERT type 3 Indicator that the structure quality may be low
   1 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 04src0988r - ellipsoid plot





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