checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing ....                     Interpreting this report

Datablock: 06skc0018p21c

Bond precision: C-C = 0.0070 A Wavelength=0.71073

`Cell:`	`a=13.730(2)`	`b=5.8676(6)`	`c=15.418(2)`
	`alpha=90`	`beta=115.604(6)`	`gamma=90`
`Temperature:`	`120 K`

	`Calculated`	`Reported`
`Volume`	`1120.1(3)`	`1120.2(3)`
`Space group`	`P 21/c`	`P21/c`
`Hall group`	`-P 2ybc`	`?`
`Moiety formula`	`C7 H7 O3 S, C2 H8 N O`	`?`
`Sum formula`	`C9 H15 N O4 S`	`C9 H15 N O4 S`
`Mr`	`233.29`	`233.28`
`Dx,g cm-3`	`1.383`	`1.383`
`Z`	`4`	`4`
`Mu (mm-1)`	`0.284`	`0.284`
`F000`	`496.0`	`496.0`
`F000'`	`496.75`
`h,k,lmax`	`17,7,20`	`17,7,20`
`Nref`	`2576`	`2567`
`Tmin,Tmax`	`0.983,0.997`	`0.978,0.997`
`Tmin'`	`0.978`

Correction method= AbsCorr=MULTI-SCAN

Data completeness= Ratio = 0.997 Theta(max)= 27.480

R(reflections)= 0.1002( 1818) wR2(reflections)= 0.1711( 2567)

S = 1.176 Npar= 141

The following ALERTS were generated. Each ALERT has the format
       test-name_ALERT_alert-type_alert-level.
Click on the hyperlinks for more details of the test.
Alert level C
RFACG01_ALERT_3_C  The value of the R factor is > 0.10
            R factor given   0.100
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.133
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.13      
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          7      
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT480_ALERT_4_C Long H...A H-Bond Reported H24B   ..  S1      ..       2.98 Ang. 
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   6 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
   4 ALERT type 3 Indicator that the structure quality may be low
   1 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 06skc0018p21c - ellipsoid plot

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