checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 00ale002
Bond precision: C-C = 0.0040 A Wavelength=0.71073
Cell: a=10.534(2) b=12.936(3) c=17.191(3)
alpha=90 beta=107.77(3) gamma=90
Temperature: 150 K
Calculated Reported
Volume 2230.8(9) 2230.8(9)
Space group P 21/c P21/c
Hall group -P 2ybc ?
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 1.520 1.520
Z 8 8
Mu (mm-1) 0.465 0.465
F000 1056.0 1056.0
F000' 1058.35
h,k,lmax 12,15,20 12,15,20
Nref 3946 3938
Tmin,Tmax 0.956,0.963 0.893,0.964
Tmin' 0.890
Correction method= AbsCorr=MULTI-SCAN
Data completeness= Ratio = 0.998 Theta(max)= 25.030
R(reflections)= 0.0400( 2890) wR2(reflections)= 0.1016( 3938)
S = 1.032 Npar= 361

The following ALERTS were generated. Each ALERT has the format
Click on the hyperlinks for more details of the test.

Alert level C 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 C9 H9 N3 O2 S2
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 3 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 0 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 27/11/2007; check.def file version of 27/11/2007
Datablock 00ale002 - ellipsoid plot

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