checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 99ale005
Bond precision: C-C = 0.0053 A Wavelength=0.71073
Cell: a=17.448(3) b=8.498(2) c=15.511(3)
alpha=90 beta=112.81(3) gamma=90
Temperature: 150 K
Calculated Reported
Volume 2120.0(9) 2120.0(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 1.600 1.600
Z 8 8
Mu (mm-1) 0.489 0.489
F000 1056.0 1056.0
F000' 1058.35
h,k,lmax 20,10,18 20,10,18
Nref 3742 3723
Tmin,Tmax 0.907,0.929 0.909,0.930
Tmin' 0.907
Correction method= AbsCorr=MULTI-SCAN
Data completeness= Ratio = 0.995 Theta(max)= 25.030
R(reflections)= 0.0485( 2239) wR2(reflections)= 0.1072( 3723)
S = 0.930 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 RINTA01_ALERT_3_C The value of Rint is greater than 0.10 Rint given 0.105 PLAT020_ALERT_3_C The value of Rint is greater than 0.10 ......... 0.10 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) ... 3.82 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.47 Ratio PLAT245_ALERT_2_C U(iso) H13 Smaller than U(eq) C13 by ... 0.01 AngSq PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 5
Alert level G PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 6
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 9 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 6 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 99ale005 - ellipsoid plot

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