HTTP/1.1 200 OK Date: Tue, 27 Sep 2005 12:35:24 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: 02sot005

Bond precision: C-C = 0.0057 A Wavelength=0.71073

`Cell:`	`a=16.1333(5)`	`b=10.3709(3)`	`c=37.6445(12)`
	`alpha=90`	`beta=97.9820(10)`	`gamma=90`

	`Calculated`	`Reported`
`Volume`	`6237.5(3)`	`6237.5(3)`
`Space group`	`C 2/c`	`C2/c`
`Hall group`	`-C 2yc`	`?`
`Moiety formula`	`C40 H35 Fe2 N3 O2`	`?`
`Sum formula`	`C40 H35 Fe2 N3 O2`	`C40 H35 Fe2 N3 O2`
`Mr`	`701.41`	`701.41`
`Dx,g cm-3`	`1.494`	`1.494`
`Z`	`8`	`8`
`Mu (mm-1)`	`0.973`	`0.973`
`F000`	`2912.0`	`2912.0`
`F000'`	`2918.39`
`h,k,lmax`	`19,12,44`	`19,12,44`
`Nref`	`5527`	`5096`
`Tmin,Tmax`	`0.890,0.971`	`0.868,0.971`
`Tmin'`	`0.864`

Correction method= 'MULTI-SCAN'

Data completeness= Ratio = 0.92 Theta(max)= 25.03

R(reflections)= 0.0474( 3383) wR2(reflections)= 0.0938( 5096)

S = 0.984 Npar= 424

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
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.92       
PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as .      mixed     
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       6.88 Ratio 
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       5.62 Ratio 
Alert level B
PLAT213_ALERT_2_B Atom C24     has ADP max/min Ratio .............       4.50 prolat
PLAT213_ALERT_2_B Atom C28     has ADP max/min Ratio .............       4.80 prolat
Alert level C
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           25.03
           From the CIF: _diffrn_reflns_theta_full          25.03
           From the CIF: _reflns_number_total               5096
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         5527
           Completeness (_total/calc)             92.20%
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.92       
PLAT213_ALERT_2_C Atom C27     has ADP max/min Ratio .............       3.20 prolat
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C24     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C28     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Fe2     
PLAT420_ALERT_2_C D-H Without Acceptor       N1     -   H1A    ...          ?       
PLAT420_ALERT_2_C D-H Without Acceptor       N3     -   H3A    ...          ?       
   4 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
   8 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   9 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 ALERT type 3 Indicator that the structure quality may be low
   0 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 02sot005 - ellipsoid plot

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