checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2008src0131
Bond precision: C-C = 0.0067 A Wavelength=0.71073
Cell: a=7.9919(4) b=9.1538(5) c=17.7888(7)
alpha=90 beta=98.160(3) gamma=90
Temperature: 120 K
Calculated Reported
Volume 1288.19(11) 1288.19(11)
Space group P 21/n P2(1)/n
Hall group -P 2yn ?
Moiety formula C28 H32 N2 S4 ?
Sum formula C28 H32 N2 S4 C28 H32 N2 S4
Mr 524.84 524.80
Dx,g cm-3 1.353 1.353
Z 2 2
Mu (mm-1) 0.390 0.390
F000 556.0 556.0
F000' 557.14
h,k,lmax 10,11,23 10,11,23
Nref 2952 2926
Tmin,Tmax 0.981,0.996 0.909,0.996
Tmin' 0.907
Correction method= AbsCorr=MULTI-SCAN
Data completeness= Ratio = 0.991 Theta(max)= 27.500
R(reflections)= 0.0916( 2153) wR2(reflections)= 0.1853( 2926)
S = 1.185 Npar= 155

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

Alert level C PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 7 PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ?
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 1 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 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 29/04/2008; check.def file version of 22/04/2008
Datablock 2008src0131 - ellipsoid plot

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