HTTP/1.1 200 OK Date: Tue, 27 Sep 2005 15:38:57 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: 97src216

Bond precision: C-C = 0.0083 A Wavelength=0.71069

`Cell:`	`a=7.5921(11)`	`b=14.9902(9)`	`c=15.372(2)`
	`alpha=90`	`beta=90`	`gamma=90`

	`Calculated`	`Reported`
`Volume`	`1749.4(4)`	`1749.4(4)`
`Space group`	`P 21 21 21`	`P2(1)2(1)2(`
`Hall group`	`P 2ac 2ab`	`?`
`Moiety formula`	`C22 H18 Fe N2`	`?`
`Sum formula`	`C22 H18 Fe N2`	`C22 H18 Fe N2`
`Mr`	`366.23`	`366.23`
`Dx,g cm-3`	`1.390`	`1.390`
`Z`	`4`	`4`
`Mu (mm-1)`	`0.867`	`0.867`
`F000`	`760.0`	`760.0`
`F000'`	`761.58`
`h,k,lmax`	`9,17,18`	`8,17,17`
`Nref`	`1788( 3087)`	`2717`
`Tmin,Tmax`	`0.847,0.901`	`0.847,0.901`
`Tmin'`	`0.784`

Correction method= 'REFDELF'

Data completeness= 1.52( 0.88) Theta(max)= 25.04

R(reflections)= 0.0422( 2100) wR2(reflections)= 0.0962( 2717)

S = 0.994 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 A
PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............       0.00 Deg.  
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.00       
Alert level B
PLAT213_ALERT_2_B Atom C10     has ADP max/min Ratio .............       4.20 prolat
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.37 Ratio 
Alert level C
ABSTY02_ALERT_1_C  An _exptl_absorpt_correction_type has been given without
            a literature citation. This should be contained in the
            _exptl_absorpt_process_details field.
            Absorption correction given as refdelf
WEIGH01_ALERT_1_C  Extra text has been found in the
            _refine_ls_weighting_scheme field. This should be in the
            _refine_ls_weighting_details field.
            Weighting scheme given as calc w=1/[\s^2^(Fo^2^)+(0.0252P)^2^+0.0000
            Weighting scheme identified as calc
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct...         18       
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....         H2     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....         H3     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....         H4     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....         H5     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....         H6     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....         H7     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....         H8     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....         H9     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H10     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H11     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H14     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H15     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H16     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H17     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H19     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H20     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H21     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H22     
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.81 Ratio 
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C6     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C10     
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          8       
Alert level G
GOODF01_ALERT_1_G  _refine_ls_goodness_of_fit_obs is an old dataname which has
            been superceded by _refine_ls_goodness_of_fit_ref
REFLE01_ALERT_1_G  _reflns_observed_criterion is an old dataname which has been
            superceded by _reflns_threshold_expression
REFLG01_ALERT_1_G  _reflns_number_observed is an old dataname which has been
            superceded by _reflns_number_gt
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           25.04
           From the CIF: _reflns_number_total               2717
           Count of symmetry unique reflns         1788
           Completeness (_total/calc)            151.96%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       929
           Fraction of Friedel pairs measured     0.520
           Are heavy atom types Z>Si present        yes
RFACG01_ALERT_3_G  _refine_ls_R_factor_obs is an old dataname which has been
            superceded by _refine_ls_R_factor_gt
RFACR01_ALERT_3_G  _refine_ls_wR_factor_obs is an old dataname which has been
            superceded by _refine_ls_wR_factor_ref
SHFSU01_ALERT_2_G  _refine_ls_shift/esd_max is an old dataname which has been
            superceded by _refine_ls_shift/su_max
   2 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
  26 ALERT level C = Check and explain
   7 ALERT level G = General alerts; check

   6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 ALERT type 2 Indicator that the structure model may be wrong or deficient
   6 ALERT type 3 Indicator that the structure quality may be low
  20 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 97src216 - ellipsoid plot

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