HTTP/1.1 200 OK Date: Tue, 25 Oct 2005 09:12:20 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: 00tam079
Bond precision: C-C = 0.0035 A Wavelength=0.71073
Cell: a=6.2197(12) b=8.1201(16) c=12.208(2)
alpha=103.18(3) beta=91.76(3) gamma=104.15(3)
Calculated Reported
Volume 579.7(2) 579.7(2)
Space group P -1 P-1
Hall group -P 1 ?
Moiety formula C10 H11 N3 O2 S2 ?
Sum formula C10 H11 N3 O2 S2 C10 H11 N3 O2 S2
Mr 269.36 269.34
Dx,g cm-3 1.543 1.543
Z 2 2
Mu (mm-1) 0.452 0.452
F000 280.0 280.0
F000' 280.59
h,k,lmax 8,10,15 8,10,15
Nref 2643 2576
Tmin,Tmax 0.873,0.978 0.873,0.978
Tmin' 0.712
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 0.97 Theta(max)= 27.44
R(reflections)= 0.0369( 2023) wR2(reflections)= 0.1054( 2576)
S = 0.669 Npar= 199

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

Alert level B PLAT031_ALERT_4_B Refined Extinction Parameter within Range ...... 2.00 Sigma
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 GOODF01_ALERT_2_C The least squares goodness of fit parameter lies outside the range 0.80 <> 2.00 Goodness of fit given = 0.669 PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.98 PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size ....... 0.75 mm PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT322_ALERT_2_C Check Hybridisation of S12 in Main Residue . ? PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C19 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C10 H11 N3 O2 S2
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 8 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 2 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 3 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 00tam079 - ellipsoid plot

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