HTTP/1.1 200 OK Date: Tue, 20 Sep 2005 13:11:25 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: 00src426
Bond precision: C-C = 0.0030 A Wavelength=0.71073
Cell: a=10.349(2) b=12.081(2) c=15.099(3)
alpha=91.00(3) beta=103.07(3) gamma=90.72(3)
Calculated Reported
Volume 1838.3(6) 1838.3(6)
Space group P -1 P-1
Hall group -P 1 ?
Moiety formula C19 H16 O3 S3 ?
Sum formula C19 H16 O3 S3 C19 H16 O3 S3
Mr 388.53 388.50
Dx,g cm-3 1.404 1.404
Z 4 4
Mu (mm-1) 0.418 0.418
F000 808.0 808.0
F000' 809.80
h,k,lmax 13,15,19 13,15,19
Nref 8444 8248
Tmin,Tmax 0.951,0.959 0.921,0.959
Tmin' 0.920
Correction method= 'MULTI-SCANS'
Data completeness= Ratio = 0.98 Theta(max)= 27.49
R(reflections)= 0.0412( 6108) wR2(reflections)= 0.1038( 8248)
S = 1.021 Npar= 456

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

Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.98 PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.23 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.61 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for C27 - C28 .. 5.01 su
Alert level G ABSTY01_ALERT_1_G Extra text has been found in the _exptl_absorpt_correction_type field, which should be only a single keyword. A literature citation should be included in the _exptl_absorpt_process_details field.
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 1 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 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 00src426 - ellipsoid plot

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