HTTP/1.1 200 OK Date: Thu, 21 Jun 2007 14:39:31 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: 2006src1374

Bond precision: C-C = 0.0091 A Wavelength=0.71073

`Cell:`	`a=19.6222(11)`	`b=7.8609(3)`	`c=21.3982(11)`
	`alpha=90`	`beta=90`	`gamma=90`

	`Calculated`	`Reported`
`Volume`	`3300.6(3)`	`3300.6(3)`
`Space group`	`P b c n`	`P bcn`
`Hall group`	`-P 2n 2ab`	`?`
`Moiety formula`	`C36 H40 B4 Fe2 O8`	`?`
`Sum formula`	`C36 H40 B4 Fe2 O8`	`C36 H40 B4 Fe2 O8`
`Mr`	`755.62`	`755.62`
`Dx,g cm-3`	`1.521`	`1.521`
`Z`	`4`	`4`
`Mu (mm-1)`	`0.934`	`0.934`
`F000`	`1568.0`	`1568.0`
`F000'`	`1571.38`
`h,k,lmax`	`24,9,26`	`24,9,26`
`Nref`	`3381`	`3366`
`Tmin,Tmax`	`0.956,0.991`	`0.842,0.991`
`Tmin'`	`0.837`

Correction method= AbsCorr=MULTI-SCAN

Data completeness= Ratio = 0.996 Theta(max)= 26.370

R(reflections)= 0.0905( 2254) wR2(reflections)= 0.1676( 3366)

S = 1.219 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
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.129
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.13      
PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          9      
Alert level G
PLAT793_ALERT_1_G Check the Absolute Configuration of C11    = ...          R      
PLAT793_ALERT_1_G Check the Absolute Configuration of C12    = ...          S      
PLAT793_ALERT_1_G Check the Absolute Configuration of C15    = ...          R      
PLAT793_ALERT_1_G Check the Absolute Configuration of C16    = ...          S      
PLAT794_ALERT_5_G Check Predicted Bond Valency for Fe1         (3)       3.83      
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   3 ALERT level C = Check and explain
   5 ALERT level G = General alerts; check

   4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 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
   0 ALERT type 4 Improvement, methodology, query or suggestion
   1 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 23/04/2007; check.def file version of 23/04/2007

Datablock 2006src1374 - ellipsoid plot

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