HTTP/1.1 200 OK Date: Fri, 23 Sep 2005 12:18:06 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: 01src873

Bond precision: C-C = 0.0065 A Wavelength=0.71073

`Cell:`	`a=26.798(2)`	`b=6.0907(6)`	`c=12.6373(15)`
	`alpha=90`	`beta=108.968(3)`	`gamma=90`

	`Calculated`	`Reported`
`Volume`	`1950.6(3)`	`1950.7(3)`
`Space group`	`C 2/c`	`C2/c`
`Hall group`	`-C 2yc`	`?`
`Moiety formula`	`C19 H18 B2 Fe2 O8`	`?`
`Sum formula`	`C19 H18 B2 Fe2 O8`	`C9.50 H9 B FE O4`
`Mr`	`507.65`	`253.83`
`Dx,g cm-3`	`1.729`	`1.729`
`Z`	`4`	`8`
`Mu (mm-1)`	`1.534`	`1.534`
`F000`	`1032.0`	`1032.0`
`F000'`	`1035.22`
`h,k,lmax`	`31,7,15`	`31,6,15`
`Nref`	`1724`	`1649`
`Tmin,Tmax`	`0.794,0.970`	`0.803,0.970`
`Tmin'`	`0.794`

Correction method= 'MULTI-SCAN'

Data completeness= Ratio = 0.96 Theta(max)= 25.01

R(reflections)= 0.0427( 1224) wR2(reflections)= 0.1054( 1649)

S = 1.089 Npar= 141

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
PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as .      mixed     
Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.96       
Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1       
              C19 H18 B2 Fe2 O8                                                 
   1 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   3 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
   0 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

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 12/04/2005; check.def file version of 22/03/2005

Datablock 01src873 - ellipsoid plot

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