HTTP/1.1 200 OK Date: Fri, 21 Oct 2005 14:56:34 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: 99scw128
Bond precision: C-C = 0.0044 A Wavelength=0.71073
Cell: a=6.0500(10) b=7.855(2) c=12.195(2)
alpha=92.78(3) beta=103.54(3) gamma=111.46(3)
Calculated Reported
Volume 518.6(2) 518.58(18)
Space group P -1 P-1
Hall group -P 1 ?
Moiety formula C10 H9 N3 O2 S ?
Sum formula C10 H9 N3 O2 S C10 H9 N3 O2 S
Mr 235.27 235.26
Dx,g cm-3 1.507 1.507
Z 2 2
Mu (mm-1) 0.299 0.299
F000 244.0 244.0
F000' 244.34
h,k,lmax 7,9,14 7,9,14
Nref 1824 1807
Tmin,Tmax 0.972,0.985 0.972,0.985
Tmin' 0.928
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 0.99 Theta(max)= 24.98
R(reflections)= 0.0433( 1411) wR2(reflections)= 0.1060( 1807)
S = 1.073 Npar= 181

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

Alert level B CELLV02_ALERT_1_B The supplied cell volume s.u. differs from that calculated from the cell parameter s.u.'s by > 4 Calculated cell volume su = 23.48 Cell volume su given = 18.00 PLAT027_ALERT_3_B _diffrn_reflns_theta_full (too) Low ............ 24.98 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 WEIGH01_ALERT_1_C Extra text has been found in the _refine_ls_weighting_scheme field. This should be in the _refine_ls_weighting_details field. Weighting scheme given as calc w=1/[\s^2^(Fo^2^)+(0.0297P)^2^+0.2258 Weighting scheme identified as calc PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT088_ALERT_3_C Poor Data / Parameter Ratio .................... 9.98 PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ?
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 5 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 99scw128 - ellipsoid plot

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