checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 05src0055
Bond precision: C-C = 0.0023 A Wavelength=0.71073
Cell: a=14.1438(15) b=12.9258(12) c=14.7767(8)
alpha=90 beta=90 gamma=90
Temperature: 120 K
Calculated Reported
Volume 2701.5(4) 2701.5(4)
Space group P b c a Pbca
Hall group -P 2ac 2ab -P 2ac 2ab
Moiety formula C12 H10 S6 C12 H10 S6
Sum formula C12 H10 S6 C12 H10 S6
Mr 346.62 346.56
Dx,g cm-3 1.704 1.704
Z 8 8
Mu (mm-1) 0.988 0.988
F000 1424.0 1424.0
F000' 1430.22
h,k,lmax 18,16,19 18,16,19
Nref 3103 3096
Tmin,Tmax 0.743,0.862 0.705,0.866
Tmin' 0.687
Correction method= MULTI-SCAN
Data completeness= 0.998 Theta(max)= 27.490
R(reflections)= 0.0266( 2684) wR2(reflections)= 0.0660( 3096)
S = 1.020 Npar= 163

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

Alert level C PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for S2
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 1 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 0 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 05src0055 - ellipsoid plot

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