checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 06skc0076p21c
Bond precision: C-C = 0.0048 A Wavelength=0.71073
Cell: a=14.0939(6) b=4.9227(2) c=11.3731(5)
alpha=90 beta=97.321(3) gamma=90
Temperature: 120 K
Calculated Reported
Volume 782.63(6) 782.63(6)
Space group P 21/c P21/c
Hall group -P 2ybc ?
Moiety formula C6 H6 N Na O3 S ?
Sum formula C6 H6 N Na O3 S C6 H6 N Na O3 S
Mr 195.18 195.17
Dx,g cm-3 1.656 1.656
Z 4 4
Mu (mm-1) 0.428 0.428
F000 400.0 400.0
F000' 400.79
h,k,lmax 18,6,14 18,6,14
Nref 1805 1804
Tmin,Tmax 0.955,0.991 0.946,0.992
Tmin' 0.946
Correction method= AbsCorr=MULTI-SCAN
Data completeness= Ratio = 0.999 Theta(max)= 27.480
R(reflections)= 0.0520( 1450) wR2(reflections)= 0.1150( 1804)
S = 1.078 Npar= 109

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 ... 5 PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.53 Ratio PLAT779_ALERT_4_C Suspect or Irrelevant (Bond) Angle in CIF ...... 37.23 Deg. O1B -S1 -NA1 1.555 1.555 2.655
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 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 2 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 06skc0076p21c - ellipsoid plot

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