checkCIF/PLATON report (basic structural check)

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

Datablock: s80

Bond precision: O- C = 0.0267 A Wavelength=0.71069

`Cell:`	`a=9.896(4)`	`b=13.4790(15)`	`c=11.6350(7)`
	`alpha=90`	`beta=111.423(10)`	`gamma=90`
`Temperature:`	`293 K`

	`Calculated`	`Reported`
`Volume`	`1444.7(6)`	`1444.7(7)`
`Space group`	`P 21/c`	`P2(1)/c`
`Hall group`	`-P 2ybc`	`-P 2ybc`
`Moiety formula`	`C11 H6 N4 O3 S2 W`	`?`
`Sum formula`	`C11 H6 N4 O3 S2 W`	`C11 H6 N4 O3 S2 W`
`Mr`	`490.18`	`490.17`
`Dx,g cm-3`	`2.254`	`2.254`
`Z`	`4`	`4`
`Mu (mm-1)`	`8.298`	`8.298`
`F000`	`920.0`	`920.0`
`F000'`	`918.09`
`h,k,lmax`	`11,15,13`	`11,15,13`
`Nref`	`2466`	`2424`
`Tmin,Tmax`	`0.207,0.190`
`Tmin'`	`0.175`

Correction method= Not given

Data completeness= 0.983 Theta(max)= 24.710

R(reflections)= 0.0778( 2006) wR2(reflections)= 0.2078( 2424)

S = 0.995 Npar= 166

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
CRYSC01_ALERT_1_C The word below has not been recognised as a standard
            identifier.
            unk
CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour.
THETM01_ALERT_3_C  The value of sine(theta_max)/wavelength is less than 0.590
            Calculated sin(theta_max)/wavelength =    0.5882
PLAT213_ALERT_2_C Atom O2              has ADP max/min Ratio .....       3.10 prola
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C11     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.47      
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 ....          ?
PLAT234_ALERT_4_C Large Hirshfeld Difference W1     --  C9      ..       0.17 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference O1     --  C9      ..       0.17 Ang. 
Alert level G
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
   0 ALERT level B = Potentially serious problem
  11 ALERT level C = Check and explain
   2 ALERT level G = General alerts; check

   7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 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 s80 - ellipsoid plot

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