HTTP/1.1 200 OK Date: Mon, 26 Sep 2005 14:44:27 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: 02sot050

Bond precision: C-C = 0.0052 A Wavelength=0.71073

`Cell:`	`a=9.3589(7)`	`b=16.076(2)`	`c=17.627(3)`
	`alpha=86.856(12)`	`beta=89.616(12)`	`gamma=84.448(9)`

	`Calculated`	`Reported`
`Volume`	`2635.6(6)`	`2635.6(6)`
`Space group`	`P -1`	`P-1`
`Hall group`	`-P 1`	`?`
`Moiety formula`	`C35 H29 Fe N3 O2`	`?`
`Sum formula`	`C35 H29 Fe N3 O2`	`C35 H29 Fe N3 O2`
`Mr`	`579.46`	`579.46`
`Dx,g cm-3`	`1.460`	`1.460`
`Z`	`4`	`4`
`Mu (mm-1)`	`0.612`	`0.612`
`F000`	`1208.0`	`1208.0`
`F000'`	`1209.79`
`h,k,lmax`	`10,18,20`	`10,18,20`
`Nref`	`8398`	`21893`
`Tmin,Tmax`	`0.896,0.941`	`0.862,0.941`
`Tmin'`	`0.858`

Correction method= 'MULTISCANS'

Data completeness= Ratio = 2.61 Theta(max)= 24.11

R(reflections)= 0.0591(17568) wR2(reflections)= 0.1541(21893)

S = 1.042 Npar= 740

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
ABSTM02_ALERT_3_A  Test not performed as the _exptl_absorpt_correction_type
            has not been identified. See test ABSTY_01.
ABSTY01_ALERT_1_A  The absorption correction should be one of the following
            *  none
            *  analytical
            *  integration
            *  numerical
            *  gaussian
            *  empirical
            *  psi-scan
            *  multi-scan
            *  refdelf
            *  sphere
            *  cylinder
LABEL01_ALERT_1_A  An _atom_site_label occurs more than once in the atom list.
            H1
LABEL01_ALERT_1_A  An _atom_site_label occurs more than once in the atom list.
            H2
LABEL01_ALERT_1_A  An _atom_site_label occurs more than once in the atom list.
            H3
REFLT03_ALERT_3_A  Reflection count > 15% excess reflns - sys abs data present?
           From the CIF: _diffrn_reflns_theta_max           24.11
           From the CIF: _diffrn_reflns_theta_full          24.11
           From the CIF: _reflns_number_total              21893
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         8398
           Completeness (_total/calc)            260.69%
PLAT021_ALERT_1_A Ratio Unique / Expected Reflections too High ...       2.61       
PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............      24.11 Deg.  
PLAT070_ALERT_1_A Duplicate Atomic Label on INPUT ................         H1     
PLAT070_ALERT_1_A Duplicate Atomic Label on INPUT ................         H2     
PLAT070_ALERT_1_A Duplicate Atomic Label on INPUT ................         H3     
PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as .      mixed     
PLAT725_ALERT_1_A D-H     Calc     8.14000, Rep     0.88000 Dev...       7.26 Ang.  
              N2   -H2#     1.555   1.555                                       
PLAT726_ALERT_1_A H...A   Calc     9.81000, Rep     1.98000 Dev...       7.83 Ang.  
              H2#  -O1      1.555   2.755                                       
PLAT728_ALERT_1_A D-H..A  Calc       15.00, Rep      168.50 Dev...     153.50 Deg.  
              N2   -H2#  -O1      1.555   1.555   2.755                         
Alert level B
REFLT01_ALERT_1_B  The number of symmetry-independent reflections cannot
            exceed the total number of reflections measured
            Number of symmetry-independent reflections =  21893
            Total number of reflections                =  21862
THETM01_ALERT_3_B  The value of sine(theta_max)/wavelength is less than 0.575
            Calculated sin(theta_max)/wavelength =    0.5747
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.96       
Alert level C
PLAT030_ALERT_1_C _diffrn_reflns_number .LE.  _reflns_number_total          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.60 Ratio 
PLAT420_ALERT_2_C D-H Without Acceptor       N1     -   H1     ...          ?       
PLAT420_ALERT_2_C D-H Without Acceptor       N3     -   H3     ...          ?       
PLAT420_ALERT_2_C D-H Without Acceptor       N4     -   H4A    ...          ?       
PLAT420_ALERT_2_C D-H Without Acceptor       N6     -   H6A    ...          ?       
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          3       
  15 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
   7 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

  14 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
   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 02sot050 - ellipsoid plot

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