checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: 2008src0227

Bond precision: C-C = 0.0093 A Wavelength=0.71073

`Cell:`	`a=15.8475(14)`	`b=15.8514(14)`	`c=6.9724(4)`
	`alpha=90`	`beta=98.498(6)`	`gamma=90`
`Temperature:`	`120 K`

	`Calculated`	`Reported`
`Volume`	`1732.3(2)`	`1732.3(2)`
`Space group`	`P 21/c`	`P2(1)/c`
`Hall group`	`-P 2ybc`	`?`
`Moiety formula`	`C22 H12 S3`	`?`
`Sum formula`	`C22 H12 S3`	`C22 H12 S3`
`Mr`	`372.53`	`372.50`
`Dx,g cm-3`	`1.428`	`1.428`
`Z`	`4`	`4`
`Mu (mm-1)`	`0.429`	`0.429`
`F000`	`768.0`	`768.0`
`F000'`	`769.71`
`h,k,lmax`	`20,20,9`	`20,20,9`
`Nref`	`3974`	`3940`
`Tmin,Tmax`	`0.990,0.996`	`0.831,0.996`
`Tmin'`	`0.824`

Correction method= AbsCorr=MULTI-SCAN

Data completeness= Ratio = 0.991 Theta(max)= 27.490

R(reflections)= 0.1079( 2605) wR2(reflections)= 0.2819( 3940)

S = 1.104 Npar= 227

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
DIFMX01_ALERT_2_C  The maximum difference density is > 0.1*ZMAX*0.75
            _refine_diff_density_max given =      1.393
            Test value =      1.200
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
RFACG01_ALERT_3_C  The value of the R factor is > 0.10
            R factor given   0.108
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.282
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.107
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.11      
PLAT082_ALERT_2_C High R1 Value ..................................       0.11      
PLAT084_ALERT_2_C High R2 Value ..................................       0.28      
PLAT097_ALERT_2_C Maximum (Positive) Residual Density ............       1.39 e/A**
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          9      
PLAT031_ALERT_4_C Refined Extinction Parameter within Range ......       3.25 Sigma
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  11 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
   4 ALERT type 2 Indicator that the structure model may be wrong or deficient
   5 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 2008src0227 - ellipsoid plot

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