HTTP/1.1 200 OK Date: Fri, 21 Oct 2005 13:35:57 GMT Server: Apache/1.3.33 (Unix) mod_perl/1.29 Connection: close Content-Type: text/html; charset=ISO-8859-1 checkCIF/PLATON report (basic structural check)

checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 98scw004
Bond precision: C-C = 0.0020 A Wavelength=0.71073
Cell: a=8.252(2) b=10.535(2) c=19.923(4)
alpha=90 beta=99.17(3) gamma=90
Calculated Reported
Volume 1709.9(6) 1709.9(6)
Space group P 21/c P21/c
Hall group -P 2ybc ?
Moiety formula C11 H11 N3 O2 S, C6 H7 N ?
Sum formula C17 H18 N4 O2 S C17 H18 N4 O2 S
Mr 342.42 342.41
Dx,g cm-3 1.330 1.330
Z 4 4
Mu (mm-1) 0.206 0.206
F000 720.0 720.0
F000' 720.76
h,k,lmax 11,15,28 11,15,28
Nref 5215 5111
Tmin,Tmax 0.952,0.960 0.952,0.960
Tmin' 0.950
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 0.98 Theta(max)= 30.51
R(reflections)= 0.0435( 3877) wR2(reflections)= 0.1297( 5111)
S = 0.880 Npar= 287

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

Alert level B PLAT391_ALERT_3_B Deviating Methyl C37 H-C-H Bond Angle ...... 97.00 Deg. PLAT391_ALERT_3_B Deviating Methyl C37 H-C-H Bond Angle ...... 122.00 Deg.
Alert level C ABSTY02_ALERT_1_C An _exptl_absorpt_correction_type has been given without a literature citation. This should be contained in the _exptl_absorpt_process_details field. Absorption correction given as multi-scan PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ?
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion

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 12/04/2005; check.def file version of 22/03/2005
Datablock 98scw004 - ellipsoid plot

Download CIF editor (enCIFer) from the CCDC
Test a new CIF entry