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 = 0.0037 A Wavelength=0.71073

`Cell:`	`a=11.5930(7)`	`b=12.0590(5)`	`c=10.7530(7)`
	`alpha=90`	`beta=105.680(2)`	`gamma=90`
`Temperature:`	`293 K`

	`Calculated`	`Reported`
`Volume`	`1447.33(14)`	`1447.33(14)`
`Space group`	`P 21/c`	`P2(1)/c`
`Hall group`	`-P 2ybc`	`-P 2ybc`
`Moiety formula`	`C18 H12 S2`	`?`
`Sum formula`	`C18 H12 S2`	`C18 H12 S2`
`Mr`	`292.42`	`292.40`
`Dx,g cm-3`	`1.342`	`1.342`
`Z`	`4`	`4`
`Mu (mm-1)`	`0.353`	`0.353`
`F000`	`608.0`	`608.0`
`F000'`	`609.17`
`h,k,lmax`	`14,15,13`	`14,14,13`
`Nref`	`2959`	`2942`
`Tmin,Tmax`	`0.844,0.965`
`Tmin'`	`0.838`

Correction method= Not given

Data completeness= 0.994 Theta(max)= 26.370

R(reflections)= 0.0557( 2434) wR2(reflections)= 0.1673( 2942)

S = 1.063 Npar= 181

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
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C12    --  C13     ..       9.50 su   
Alert level C
CRYSC01_ALERT_1_C The word below has not been recognised as a standard
            identifier.
            unknown
CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour.
PLAT057_ALERT_3_C Correction for Absorption Required   RT(exp) ...       1.14      
PLAT213_ALERT_2_C Atom C12             has ADP max/min Ratio .....       3.70 prola
PLAT230_ALERT_2_C Hirshfeld Test Diff for    S2     --  C11     ..       6.55 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C16    --  C17     ..       6.19 su   
PLAT194_ALERT_1_C Missing _cell_measurement_reflns_used datum ....          ?
PLAT195_ALERT_1_C Missing _cell_measurement_theta_max   datum ....          ?
PLAT196_ALERT_1_C Missing _cell_measurement_theta_min   datum ....          ?
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C18 H12 S2                                                       
Alert level G
PLAT180_ALERT_4_G Check Cell Rounding: # of Values Ending with 0 =          4      
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
  10 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

   7 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
   1 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

Download CIF editor (publCIF) from the IUCr
Download CIF editor (enCIFer) from the CCDC
Test a new CIF entry