HTTP/1.1 200 OK Date: Tue, 27 Sep 2005 12:41:27 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: 02sot007

Bond precision: C-C = 0.0056 A Wavelength=0.71073

`Cell:`	`a=13.2385(4)`	`b=16.9228(5)`	`c=15.0678(4)`
	`alpha=90`	`beta=99.944(2)`	`gamma=90`

	`Calculated`	`Reported`
`Volume`	`3324.96(17)`	`3324.96(17)`
`Space group`	`P n`	`Pn`
`Hall group`	`P -2yac`	`?`
`Moiety formula`	`C16 H36 N, C18 H12 Cl2 N3 O2`	`?`
`Sum formula`	`C34 H48 Cl2 N4 O2`	`C68 H96 CL4 N8 O4`
`Mr`	`615.66`	`1231.33`
`Dx,g cm-3`	`1.230`	`1.230`
`Z`	`4`	`2`
`Mu (mm-1)`	`0.231`	`0.231`
`F000`	`1320.0`	`1320.0`
`F000'`	`1321.61`
`h,k,lmax`	`15,20,17`	`15,20,17`
`Nref`	`5881(11742)`	`10094`
`Tmin,Tmax`	`0.966,0.977`	`0.966,0.977`
`Tmin'`	`0.966`

Correction method= 'MULTI-SCAN'

Data completeness= 1.72( 0.86) Theta(max)= 25.03

R(reflections)= 0.0476( 7453) wR2(reflections)= 0.0984(10094)

S = 0.988 Npar= 766

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     
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       5.08 Ratio 
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       6.38 Ratio 
Alert level B
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C51     
Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       2.00 Ratio 
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT128_ALERT_4_C Non-standard setting of Space group Pc      ....    Pn            
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C39     
PLAT318_ALERT_2_C Check Hybridisation of  N3     in Main Residue .          ?     
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          6       
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C38    -   C39    ...       1.41 Ang.  
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C51    -   C52    ...       1.36 Ang.  
Alert level G
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           25.03
           From the CIF: _reflns_number_total              10094
           Count of symmetry unique reflns         5881
           Completeness (_total/calc)            171.64%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      4213
           Fraction of Friedel pairs measured     0.716
           Are heavy atom types Z>Si present        yes
   3 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   9 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   6 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   2 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 02sot007 - ellipsoid plot

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