HTTP/1.1 200 OK Date: Tue, 20 Feb 2007 15:50:42 GMT Server: Apache/1.3.33 (Unix) mod_perl/1.29 Connection: close Content-Type: text/html; charset=ISO-8859-1 checkCIF/PLATON report (basic structural check)

checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing ....                     Interpreting this report

Datablock: 2007src0193

Bond precision: C-C = 0.0107 A Wavelength=0.71073

`Cell:`	`a=20.9041(7)`	`b=14.5008(5)`	`c=5.9078(2)`
	`alpha=90`	`beta=102.021(2)`	`gamma=90`

	`Calculated`	`Reported`
`Volume`	`1751.54(10)`	`1751.54(10)`
`Space group`	`C 2/m`	`C2/m`
`Hall group`	`-C 2y`	`?`
`Moiety formula`	`C12 H8 Cl8 F16 N6 O4 P6`	`?`
`Sum formula`	`C12 H8 Cl8 F16 N6 O4 P6`	`C24 H16 CL16 F32 N12 O8 P12`
`Mr`	`1073.66`	`2147.33`
`Dx,g cm-3`	`2.036`	`2.036`
`Z`	`2`	`1`
`Mu (mm-1)`	`1.039`	`1.039`
`F000`	`1048.0`	`1048.0`
`F000'`	`1052.28`
`h,k,lmax`	`27,18,7`	`27,18,7`
`Nref`	`2105`	`2099`
`Tmin,Tmax`	`0.883,0.901`	`0.652,0.903`
`Tmin'`	`0.627`

Correction method= 'MULTI-SCAN'

Data completeness= Ratio = 0.997 Theta(max)= 27.490

R(reflections)= 0.0840( 1966) wR2(reflections)= 0.2484( 2099)

S = 1.156 Npar= 124

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 B
DIFMX01_ALERT_2_B  The maximum difference density is > 0.1*ZMAX*1.00
            _refine_diff_density_max given =      1.745
            Test value =      1.700
PLAT097_ALERT_2_B Maximum (Positive) Residual Density ............       1.75 e/A**
PLAT340_ALERT_3_B Low Bond Precision on C-C bonds (x 1000) Ang ...         11      
Alert level C
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       2.00 Ratio
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.07      
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C12 H8 Cl8 F16 N6 O4 P6                                          
   0 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
   5 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
   3 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 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 14/11/2006; check.def file version of 13/11/2006

Datablock 2007src0193 - ellipsoid plot

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