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 = 0.0030 A Wavelength=0.71073
Cell: a=24.1967(16) b=10.5977(7) c=7.5551(4)
alpha=90 beta=95.146(3) gamma=90
Temperature: 120 K
Calculated Reported
Volume 1929.5(2) 1929.5(2)
Space group C 2/c C2/c
Hall group -C 2yc -C 2yc
Moiety formula C17 H12 N2 O4 S5 C17 H12 N2 O4 S5
Sum formula C17 H12 N2 O4 S5 C17 H12 N2 O4 S5
Mr 468.64 468.59
Dx,g cm-3 1.613 1.613
Z 4 4
Mu (mm-1) 0.629 0.629
F000 960.0 960.0
F000' 962.83
h,k,lmax 31,13,9 31,13,9
Nref 2208 2200
Tmin,Tmax 0.970,0.994 0.940,0.994
Tmin' 0.939
Correction method= MULTI-SCAN
Data completeness= 0.996 Theta(max)= 27.500
R(reflections)= 0.0415( 1714) wR2(reflections)= 0.1015( 2200)
S = 1.055 Npar= 128

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

Alert level C PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C17 H12 N2 O4 S5
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 1 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 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 13/08/2009; check.def file version of 12/08/2009
Datablock s92 - ellipsoid plot

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