checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2009src0583
Bond precision: C-C = 0.0033 A Wavelength=0.71073
Cell: a=39.9227(15) b=8.3170(3) c=12.9213(5)
alpha=90 beta=90 gamma=90
Temperature: 120 K
Calculated Reported
Volume 4290.4(3) 4290.4(3)
Space group P b c n Pbcn
Hall group -P 2n 2ab ?
Moiety formula C12 H13 N O2 ?
Sum formula C12 H13 N O2 C12 H13 N O2
Mr 203.23 203.23
Dx,g cm-3 1.259 1.259
Z 16 16
Mu (mm-1) 0.086 0.086
F000 1728.0 1728.0
F000' 1728.80
h,k,lmax 51,10,16 51,10,16
Nref 4928 4862
Tmin,Tmax 0.986,0.997 0.986,0.997
Tmin' 0.986
Correction method= MULTI-SCAN
Data completeness= 0.987 Theta(max)= 27.480
R(reflections)= 0.0711( 3702) wR2(reflections)= 0.1450( 4862)
S = 1.103 Npar= 279

The following ALERTS were generated. Each ALERT has the format
Click on the hyperlinks for more details of the test.

Alert level G PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 7.50 PLAT066_ALERT_1_G Predicted and Reported Transmissions Identical . ?
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 0 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 1 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 0 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 19/05/2009; check.def file version of 13/05/2009
Datablock 2009src0583 - ellipsoid plot

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