checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2008lsh144
Bond precision: = 0.0000 A Wavelength=0.71073
Cell: a=11.5691(4) b=11.5772(4) c=4.6662(1)
alpha=90 beta=90 gamma=90
Temperature: 120 K
Calculated Reported
Volume 624.98(3) 624.98(3)
Space group P 21 21 2 P 21 21 2
Hall group P 2 2ab ?
Moiety formula C13 H10 Br2 N2 O ?
Sum formula C13 H10 Br2 N2 O C13 H10 Br2 N2 O
Mr 370.03 370.05
Dx,g cm-3 1.966 1.966
Z 2 2
Mu (mm-1) 6.473 6.473
F000 360.0 360.0
F000' 359.04
h,k,lmax 15,15,6 15,15,6
Nref 867[ 1428] 1415
Tmin,Tmax 0.856,0.879 0.247,0.881
Tmin' 0.143
Correction method= MULTI-SCAN
Data completeness= 1.63/0.99 Theta(max)= 27.480
R(reflections)= 0.0276( 1376) wR2(reflections)= 0.0597( 1415)
S = 1.092 Npar= 105

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

Alert level C STRVA01_ALERT_4_C Flack test results are ambiguous. From the CIF: _refine_ls_abs_structure_Flack 0.484 From the CIF: _refine_ls_abs_structure_Flack_su 0.017 PLAT033_ALERT_4_C Flack x Parameter Value Deviates from Zero ..... 0.48
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 27.48 From the CIF: _reflns_number_total 1415 Count of symmetry unique reflns 867 Completeness (_total/calc) 163.21% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 548 Fraction of Friedel pairs measured 0.632 Are heavy atom types Z>Si present yes PLAT301_ALERT_3_G Note Main Residue Disorder .................... 50.00 Perc. PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 22 PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 1
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 4 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 2 ALERT type 3 Indicator that the structure quality may be low 4 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 25/02/2009; check.def file version of 25/02/2009
Datablock 2008lsh144 - ellipsoid plot

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