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
       test-name_ALERT_alert-type_alert-level.
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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