checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: s92
Bond precision: C-C = 0.0109 A Wavelength=0.71073
Cell: a=10.4834(4) b=16.5076(7) c=12.7374(3)
alpha=90 beta=96.520(2) gamma=90
Temperature: 120 K
Calculated Reported
Volume 2190.02(14) 2190.02(14)
Space group P 21/c P21/c
Hall group -P 2ybc -P 2ybc
Moiety formula C24 H21 Br N2 O4 S C24 H21 Br N2 O4 S
Sum formula C24 H21 Br N2 O4 S C24 H21 Br N2 O4 S
Mr 513.40 513.40
Dx,g cm-3 1.557 1.557
Z 4 4
Mu (mm-1) 2.007 2.007
F000 1048.0 1048.0
F000' 1047.77
h,k,lmax 12,19,15 12,19,15
Nref 3877 3872
Tmin,Tmax 0.786,0.923 0.634,0.924
Tmin' 0.605
Correction method= MULTI-SCAN
Data completeness= 0.999 Theta(max)= 25.030
R(reflections)= 0.0424( 2719) wR2(reflections)= 0.1143( 3872)
S = 1.013 Npar= 253

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

Alert level C PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 11 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C24 H21 Br N2 O4 S
Alert level G PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 18.00 Perc. PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 8 PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety C24A PLAT793_ALERT_4_G The Model has Chirality at C9 (Verify) .... R PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... !
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 5 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 3 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 1 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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