HTTP/1.1 200 OK Date: Fri, 16 Mar 2007 16:43:23 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: 2007src0354

Bond precision: C-C = 0.0022 A Wavelength=0.71073

`Cell:`	`a=18.5797(5)`	`b=10.6257(3)`	`c=8.3867(1)`
	`alpha=90`	`beta=98.718(2)`	`gamma=90`

	`Calculated`	`Reported`
`Volume`	`1636.59(7)`	`1636.59(7)`
`Space group`	`P 21/c`	`P2(1)/c`
`Hall group`	`-P 2ybc`	`?`
`Moiety formula`	`C14 H15 F3 N, F6 P`	`?`
`Sum formula`	`C14 H15 F9 N P`	`C14 H15 F9 N P`
`Mr`	`399.24`	`399.24`
`Dx,g cm-3`	`1.620`	`1.620`
`Z`	`4`	`4`
`Mu (mm-1)`	`0.260`	`0.260`
`F000`	`808.0`	`808.0`
`F000'`	`809.14`
`h,k,lmax`	`24,13,10`	`24,13,10`
`Nref`	`3757`	`3737`
`Tmin,Tmax`	`0.940,0.974`	`0.881,0.975`
`Tmin'`	`0.878`

Correction method= 'MULTI-SCAN'

Data completeness= Ratio = 0.995 Theta(max)= 27.490

R(reflections)= 0.0395( 3029) wR2(reflections)= 0.1047( 3737)

S = 1.047 Npar= 226

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 C
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for         P1     
PLAT432_ALERT_2_C Short Inter X...Y Contact  F6     ..  C6      ..       2.93 Ang. 
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   2 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   0 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
   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 2007src0354 - ellipsoid plot

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