checkCIF/PLATON report (basic structural check)

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

Datablock: 01ale005

Bond precision: C-C = 0.0030 A Wavelength=0.71073

`Cell:`	`a=10.774(1)`	`b=8.467(1)`	`c=11.367(1)`
	`alpha=90`	`beta=91.65(1)`	`gamma=90`
`Temperature:`	`150 K`

	`Calculated`	`Reported`
`Volume`	`1036.51(18)`	`1036.51(18)`
`Space group`	`P 21/n`	`P21/n`
`Hall group`	`-P 2yn`	`?`
`Moiety formula`	`C9 H9 N3 O2 S2`	`?`
`Sum formula`	`C9 H9 N3 O2 S2`	`C9 H9 N3 O2 S2`
`Mr`	`255.33`	`255.31`
`Dx,g cm-3`	`1.636`	`1.636`
`Z`	`4`	`4`
`Mu (mm-1)`	`0.500`	`0.500`
`F000`	`528.0`	`528.0`
`F000'`	`529.17`
`h,k,lmax`	`13,10,14`	`13,10,14`
`Nref`	`2041`	`2026`
`Tmin,Tmax`	`0.882,0.970`	`0.885,0.971`
`Tmin'`	`0.882`

Correction method= AbsCorr=MULTI-SCAN

Data completeness= Ratio = 0.993 Theta(max)= 26.000

R(reflections)= 0.0382( 1655) wR2(reflections)= 0.0959( 2026)

S = 1.053 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 C
PLAT153_ALERT_1_C The su's on the Cell Axes   are Equal (x 100000)        100 Ang. 
PLAT180_ALERT_3_C Check Cell Rounding: # of Values Ending with 0 =          4      
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 ....          ?
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.00 Ratio
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   6 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   4 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
   2 ALERT type 3 Indicator that the structure quality may be low
   0 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 27/11/2007; check.def file version of 27/11/2007

Datablock 01ale005 - ellipsoid plot

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