checkCIF/PLATON report (basic structural check)

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Datablock: 06skc0020pna21

Bond precision: C-C = 0.0050 A Wavelength=0.71073

`Cell:`	`a=23.7560(12)`	`b=7.1036(4)`	`c=5.6944(2)`
	`alpha=90`	`beta=90`	`gamma=90`
`Temperature:`	`120 K`

	`Calculated`	`Reported`
`Volume`	`960.95(8)`	`960.95(8)`
`Space group`	`P n a 21`	`Pna21`
`Hall group`	`P 2c -2n`	`?`
`Moiety formula`	`C7 H7 O3 S, C H6 N`	`?`
`Sum formula`	`C8 H13 N O3 S`	`C8 H13 N O3 S`
`Mr`	`203.26`	`203.25`
`Dx,g cm-3`	`1.405`	`1.405`
`Z`	`4`	`4`
`Mu (mm-1)`	`0.312`	`0.312`
`F000`	`432.0`	`432.0`
`F000'`	`432.70`
`h,k,lmax`	`30,9,7`	`30,9,7`
`Nref`	`1209[ 2194]`	`2114`
`Tmin,Tmax`	`0.970,0.988`	`0.970,0.988`
`Tmin'`	`0.969`

Correction method= AbsCorr=MULTI-SCAN

Data completeness= 1.75[0.96] Theta(max)= 27.480

R(reflections)= 0.0516( 1547) wR2(reflections)= 0.1130( 2114)

S = 1.032 Npar= 124

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
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          5      
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT480_ALERT_4_C Long H...A H-Bond Reported H21B   ..  S1      ..       2.96 Ang. 
PLAT480_ALERT_4_C Long H...A H-Bond Reported H21C   ..  S1      ..       2.96 Ang. 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              C H6 N                                                           
Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           27.48
           From the CIF: _reflns_number_total               2114
           Count of symmetry unique reflns         1209
           Completeness (_total/calc)            174.86%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       905
           Fraction of Friedel pairs measured     0.749
           Are heavy atom types Z>Si present        yes
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   5 ALERT level C = Check and explain
   1 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
   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 06skc0020pna21 - ellipsoid plot

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