HTTP/1.1 200 OK Date: Tue, 25 Oct 2005 09:10:45 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: 00tam075
Bond precision: C-C = 0.0030 A Wavelength=0.71073
Cell: a=12.179(2) b=9.6098(19) c=13.353(3)
alpha=90 beta=101.92(3) gamma=90
Calculated Reported
Volume 1529.1(5) 1529.1(5)
Space group P 21/n P21/n
Hall group -P 2yn ?
Moiety formula C9 H8 N3 O2 S2, C4 H9 N2 ?
Sum formula C13 H17 N5 O2 S2 C13 H17 N5 O2 S2
Mr 339.46 339.44
Dx,g cm-3 1.475 1.474
Z 4 4
Mu (mm-1) 0.363 0.363
F000 712.0 712.0
F000' 713.22
h,k,lmax 14,11,15 14,11,15
Nref 2705 2697
Tmin,Tmax 0.897,0.956 0.897,0.956
Tmin' 0.849
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 1.00 Theta(max)= 25.03
R(reflections)= 0.0347( 2267) wR2(reflections)= 0.0917( 2697)
S = 1.034 Npar= 268

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 C25 H-C-H Bond Angle ...... 121.00 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 . ? PLAT322_ALERT_2_C Check Hybridisation of S12 in Main Residue . ? PLAT390_ALERT_3_C Deviating Methyl C25 X-C-H Bond Angle ...... 102.00 Deg. PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 C4 H9 N2
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 5 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 1 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 1 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 00tam075 - ellipsoid plot

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