checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2008src0176
Bond precision: C-C = 0.0030 A Wavelength=0.71073
Cell: a=3.9246(1) b=16.0687(5) c=17.4699(4)
alpha=90 beta=90.825(2) gamma=90
Temperature: 120 K
Calculated Reported
Volume 1101.59(5) 1101.59(5)
Space group P 21/c P2(1)/c
Hall group -P 2ybc ?
Moiety formula C26 H12 S8 ?
Sum formula C26 H12 S8 C26 H12 S8
Mr 580.92 580.84
Dx,g cm-3 1.751 1.751
Z 2 2
Mu (mm-1) 0.828 0.828
F000 592.0 592.0
F000' 594.12
h,k,lmax 5,20,22 5,20,22
Nref 2518 2509
Tmin,Tmax 0.961,0.984 0.907,0.984
Tmin' 0.905
Correction method= AbsCorr=MULTI-SCAN
Data completeness= Ratio = 0.996 Theta(max)= 27.490
R(reflections)= 0.0356( 2113) wR2(reflections)= 0.0924( 2509)
S = 1.049 Npar= 161

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

Alert level C PLAT230_ALERT_2_C Hirshfeld Test Diff for C8 -- C9 .. 6.96 su PLAT301_ALERT_3_C Main Residue Disorder ......................... 11.00 Perc. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C12 - C13 ... 1.35 Ang. PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT779_ALERT_4_C Suspect or Irrelevant (Bond) Angle in CIF ...... 5.00 Deg. C11' -C10 -S4 1.555 1.555 1.555 PLAT779_ALERT_4_C Suspect or Irrelevant (Bond) Angle in CIF ...... 4.00 Deg. C11 -C10 -S4' 1.555 1.555 1.555 PLAT779_ALERT_4_C Suspect or Irrelevant (Bond) Angle in CIF ...... 14.40 Deg. C11 -C12 -S4' 1.555 1.555 1.555 PLAT779_ALERT_4_C Suspect or Irrelevant (Bond) Angle in CIF ...... 13.20 Deg. C11' -C13 -S4 1.555 1.555 1.555
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 8 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 2 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 4 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 2008src0176 - ellipsoid plot

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