checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: s92
Bond precision: C-C = 0.0030 A Wavelength=0.71073
Cell: a=14.5002(3) b=13.4816(3) c=7.0091(1)
alpha=90 beta=90 gamma=90
Temperature: 150 K
Calculated Reported
Volume 1370.18(5) 1370.18(5)
Space group P b c n Pbcn
Hall group -P 2n 2ab -P 2n 2ab
Moiety formula C13 H10 O S4 C13 H10 O S4
Sum formula C13 H10 O S4 C13 H10 O S4
Mr 310.49 310.45
Dx,g cm-3 1.505 1.505
Z 4 4
Mu (mm-1) 0.676 0.676
F000 640.0 640.0
F000' 642.16
h,k,lmax 17,16,8 17,16,8
Nref 1351 1343
Tmin,Tmax 0.874,0.904 0.877,0.905
Tmin' 0.874
Correction method= EMPIRICAL
Data completeness= 0.994 Theta(max)= 25.990
R(reflections)= 0.0380( 1188) wR2(reflections)= 0.1049( 1343)
S = 1.080 Npar= 92

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

Alert level C PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.33 Ratio PLAT245_ALERT_2_C U(iso) H1D Smaller than U(eq) C1 by ... 0.01 AngSq
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 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 1 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 0 ALERT type 5 Informative message, check

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 13/08/2009; check.def file version of 12/08/2009
Datablock s92 - ellipsoid plot

Download CIF editor (publCIF) from the IUCr
Download CIF editor (enCIFer) from the CCDC
Test a new CIF entry