HTTP/1.1 200 OK Date: Tue, 20 Sep 2005 10:29:12 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: 99sot048
Bond precision: C-C = 0.0033 A Wavelength=0.71073
Cell: a=15.521(3) b=6.8270(10) c=13.574(3)
alpha=90 beta=100.06(3) gamma=90
Calculated Reported
Volume 1416.2(5) 1416.2(5)
Space group P 21/c P2(1)/c
Hall group -P 2ybc ?
Moiety formula C12 H14 N2 O3 S2 ?
Sum formula C12 H14 N2 O3 S2 C12 H14 N2 O3 S2
Mr 298.39 298.37
Dx,g cm-3 1.400 1.399
Z 4 4
Mu (mm-1) 0.381 0.381
F000 624.0 624.0
F000' 625.24
h,k,lmax 20,8,17 19,8,17
Nref 3220 3159
Tmin,Tmax 0.935,0.991 0.888,0.998
Tmin' 0.935
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 0.98 Theta(max)= 27.43
R(reflections)= 0.0393( 2304) wR2(reflections)= 0.1218( 3159)
S = 0.807 Npar= 175

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

Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.55 Ratio
Alert level C PLAT085_ALERT_2_C SHELXL default weighting scheme is not optimized ? PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.85 Ratio PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C8
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 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 99sot048 - ellipsoid plot

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