HTTP/1.1 200 OK Date: Fri, 21 Oct 2005 14:41:18 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: 99scw114
Bond precision: C-C = 0.0025 A Wavelength=0.71073
Cell: a=7.879(2) b=9.393(2) c=10.085(2)
alpha=90.01(3) beta=108.24(3) gamma=103.77(3)
Calculated Reported
Volume 686.2(3) 686.2(3)
Space group P -1 P-1
Hall group -P 1 ?
Moiety formula C13 H12 Cl N3 O3 S ?
Sum formula C13 H12 Cl N3 O3 S C13 H12 Cl N3 O3 S
Mr 325.78 325.77
Dx,g cm-3 1.577 1.577
Z 2 2
Mu (mm-1) 0.444 0.444
F000 336.0 336.0
F000' 336.68
h,k,lmax 9,11,11 9,11,11
Nref 2427 2415
Tmin,Tmax 0.899,0.936 0.899,0.936
Tmin' 0.875
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 1.00 Theta(max)= 24.99
R(reflections)= 0.0313( 2240) wR2(reflections)= 0.0806( 2415)
S = 1.111 Npar= 238

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

Alert level B PLAT027_ALERT_3_B _diffrn_reflns_theta_full (too) Low ............ 24.99 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^)+(0.0275P)^2^+0.4581 Weighting scheme identified as calc PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ?
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 3 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 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 99scw114 - ellipsoid plot

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