checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 06skc0022p21c
Bond precision: C-C = 0.0043 A Wavelength=0.71073
Cell: a=13.7465(12) b=8.6976(8) c=10.3290(6)
alpha=90 beta=97.361(5) gamma=90
Temperature: 120 K
Calculated Reported
Volume 1224.77(17) 1224.77(17)
Space group P 21/c P21/c
Hall group -P 2ybc ?
Moiety formula C10 H7 O3 S, C2 H8 N O ?
Sum formula C12 H15 N O4 S C12 H15 N O4 S
Mr 269.32 269.31
Dx,g cm-3 1.461 1.461
Z 4 4
Mu (mm-1) 0.271 0.271
F000 568.0 568.0
F000' 568.78
h,k,lmax 17,11,13 17,11,13
Nref 2810 2804
Tmin,Tmax 0.987,0.997 0.984,0.997
Tmin' 0.984
Correction method= AbsCorr=MULTI-SCAN
Data completeness= Ratio = 0.998 Theta(max)= 27.480
R(reflections)= 0.0661( 1790) wR2(reflections)= 0.1261( 2804)
S = 1.043 Npar= 165

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

Alert level C RINTA01_ALERT_3_C The value of Rint is greater than 0.10 Rint given 0.130 PLAT020_ALERT_3_C The value of Rint is greater than 0.10 ......... 0.13 PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT480_ALERT_4_C Long H...A H-Bond Reported H24A .. S2 .. 2.95 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H24B .. S2 .. 2.99 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H21 .. S2 .. 2.99 Ang. PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 C2 H8 N O
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 7 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 2 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 06skc0022p21c - ellipsoid plot

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