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 = 0.0194 A Wavelength=0.71073
Cell: a=20.9579(5) b=13.8067(4) c=15.1219(5)
alpha=90 beta=116.493(1) gamma=90
Temperature: 120 K
Calculated Reported
Volume 3916.2(2) 3916.2(2)
Space group C c Cc
Hall group C -2yc C -2yc
Moiety formula C17 H10 Br2 O2 S5 ?
Sum formula C17 H10 Br2 O2 S5 C17 H10 Br2 O2 S5
Mr 566.40 566.37
Dx,g cm-3 1.921 1.921
Z 8 8
Mu (mm-1) 4.683 4.684
F000 2224.0 2224.0
F000' 2225.17
h,k,lmax 27,17,19 27,17,19
Nref 4502[ 8996] 5227
Tmin,Tmax 0.226,0.430 0.256,0.486
Tmin' 0.141
Correction method= MULTI-SCAN
Data completeness= 1.16/0.58 Theta(max)= 27.500
R(reflections)= 0.0570( 4669) wR2(reflections)= 0.1557( 5227)
S = 1.020 Npar= 471

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

Alert level A PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.75
Alert level B PLAT341_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang .. 19
Alert level C PLAT034_ALERT_1_C No Flack Parameter Given. Z .GT. Si, NonCentro . ?
Alert level G REFLT03_ALERT_4_G WARNING: Large fraction of Friedel related reflns may be needed to determine absolute structure From the CIF: _diffrn_reflns_theta_max 27.50 From the CIF: _reflns_number_total 5227 Count of symmetry unique reflns 4502 Completeness (_total/calc) 116.10% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 725 Fraction of Friedel pairs measured 0.161 Are heavy atom types Z>Si present yes PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large.. 0.10 PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 21.01 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 2
1 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 1 ALERT level C = Check and explain 4 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 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 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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