checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2005src1009
Bond precision: C-C = 0.0046 A Wavelength=0.71073
Cell: a=5.9961(2) b=10.4374(5) c=11.9315(6)
alpha=109.210(2) beta=91.493(3) gamma=106.256(2)
Temperature: 120 K
Calculated Reported
Volume 671.17(5) 671.17(5)
Space group P -1 P-1
Hall group -P 1 -P 1
Moiety formula C28 H18 Br2 N2 O4 S2 C14 H9 BR N O2 S
Sum formula C28 H18 Br2 N2 O4 S2 C14 H9 BR N O2 S
Mr 670.38 335.19
Dx,g cm-3 1.659 1.659
Z 1 2
Mu (mm-1) 3.213 3.213
F000 334.0 334.0
F000' 333.81
h,k,lmax 7,13,15 7,13,15
Nref 3099 3063
Tmin,Tmax 0.687,0.799 0.467,0.806
Tmin' 0.403
Correction method= MULTI-SCAN
Data completeness= 0.988 Theta(max)= 27.480
R(reflections)= 0.0395( 2066) wR2(reflections)= 0.1021( 3063)
S = 1.020 Npar= 172

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

Alert level C PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N1 PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings Differ ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio
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 1 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 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 13/08/2009; check.def file version of 12/08/2009
Datablock 2005src1009 - ellipsoid plot

Download CIF editor (publCIF) from the IUCr
Download CIF editor (enCIFer) from the CCDC
Test a new CIF entry