checkCIF/PLATON report (basic structural check)

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

Datablock: s92

Bond precision: C-C = 0.0048 A Wavelength=0.71073

`Cell:`	`a=9.8236(2)`	`b=27.4206(9)`	`c=10.3335(3)`
	`alpha=90`	`beta=111.113(2)`	`gamma=90`
`Temperature:`	`120 K`

	`Calculated`	`Reported`
`Volume`	`2596.67(13)`	`2596.67(13)`
`Space group`	`P 21/n`	`P2(1)/n`
`Hall group`	`-P 2yn`	`-P 2yn`
`Moiety formula`	`C12 H12 N2 S2, C7 H9 N2 S, I3`	`?`
`Sum formula`	`C19 H21 I3 N4 S3`	`C9.50 H10.50 I1.50 N2 S1.50`
`Mr`	`782.31`	`391.14`
`Dx,g cm-3`	`2.001`	`2.001`
`Z`	`4`	`8`
`Mu (mm-1)`	`3.866`	`3.866`
`F000`	`1480.0`	`1480.0`
`F000'`	`1476.19`
`h,k,lmax`	`12,35,13`	`12,35,13`
`Nref`	`5962`	`5629`
`Tmin,Tmax`	`0.635,0.734`	`0.205,0.747`
`Tmin'`	`0.097`

Correction method= MULTI-SCAN

Data completeness= 0.944 Theta(max)= 27.490

R(reflections)= 0.0270( 4658) wR2(reflections)= 0.0633( 5629)

S = 1.046 Npar= 263

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 B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.94      
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C10    --  C11     ..      10.99 su   
Alert level C
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           27.49
           From the CIF: _diffrn_reflns_theta_full          27.49
           From the CIF: _reflns_number_total               5629
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         5962
           Completeness (_total/calc)             94.41%
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.94      
PLAT411_ALERT_2_C Short Inter H...H Contact  H12    ..  H12     ..       2.13 Ang. 
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C12 H12 N2 S2                                                    
Alert level G
PLAT128_ALERT_4_G Non-standard setting of Space-group P21/c   ....      P21/n      
   0 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
   6 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 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 13/08/2009; check.def file version of 12/08/2009

Datablock s92 - ellipsoid plot

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