HTTP/1.1 200 OK Date: Mon, 26 Sep 2005 14:36:33 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: 02sot064

Bond precision: C-C = 0.0067 A Wavelength=0.71073

`Cell:`	`a=6.0816(4)`	`b=24.8503(16)`	`c=31.120(3)`
	`alpha=90`	`beta=90`	`gamma=90`

	`Calculated`	`Reported`
`Volume`	`4703.2(6)`	`4703.2(6)`
`Space group`	`P b c a`	`Pbca`
`Hall group`	`-P 2ac 2ab`	`?`
`Moiety formula`	`C30 H26 Fe N2 O3`	`?`
`Sum formula`	`C30 H26 Fe N2 O3`	`C30 H26 Fe N2 O3`
`Mr`	`518.38`	`518.38`
`Dx,g cm-3`	`1.464`	`1.464`
`Z`	`8`	`8`
`Mu (mm-1)`	`0.678`	`0.678`
`F000`	`2160.0`	`2160.0`
`F000'`	`2163.55`
`h,k,lmax`	`7,30,38`	`6,28,38`
`Nref`	`4631`	`3464`
`Tmin,Tmax`	`0.976,0.980`	`0.876,0.980`
`Tmin'`	`0.873`

Correction method= 'MULTI-SCAN'

Data completeness= Ratio = 0.75 Theta(max)= 26.00

R(reflections)= 0.0573( 2134) wR2(reflections)= 0.1243( 3464)

S = 0.986 Npar= 335

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
REFLT03_ALERT_3_A  Reflection count < 85% complete (theta max?)
           From the CIF: _diffrn_reflns_theta_max           26.00
           From the CIF: _diffrn_reflns_theta_full          26.00
           From the CIF: _reflns_number_total               3464
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         4631
           Completeness (_total/calc)             74.80%
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low ....       0.75       
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.75       
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       9.40 Ratio 
Alert level C
PLAT031_ALERT_4_C Refined Extinction Parameter within Range ......       3.13 Sigma 
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7       
PLAT420_ALERT_2_C D-H Without Acceptor       N1     -   H1N    ...          ?       
Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           26.00
           From the CIF: _reflns_number_total               3464
           From the CIF: _diffrn_reflns_limit_ max hkl    6.   27.   28.
           From the CIF: _diffrn_reflns_limit_ min hkl   -6.  -28.  -38.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl    7.   30.   38.
           Calculated minimum hkl   -7.  -30.  -38.
   4 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   3 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   1 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
   5 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 02sot064 - ellipsoid plot

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