HTTP/1.1 200 OK Date: Fri, 23 Sep 2005 12:31:43 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: 01esp002

Bond precision: C-C = 0.0051 A Wavelength=0.71073

`Cell:`	`a=8.4889(2)`	`b=11.5350(2)`	`c=31.9275(6)`
	`alpha=90`	`beta=90`	`gamma=90`

	`Calculated`	`Reported`
`Volume`	`3126.32(11)`	`3126.32(11)`
`Space group`	`P 21 21 21`	`P2(1)2(1)2(`
`Hall group`	`P 2ac 2ab`	`?`
`Moiety formula`	`C26 H33 Cl N4 O12`	`?`
`Sum formula`	`C26 H33 Cl N4 O12`	`C26 H33 Cl N4 O12`
`Mr`	`629.01`	`629.01`
`Dx,g cm-3`	`1.336`	`1.336`
`Z`	`4`	`4`
`Mu (mm-1)`	`0.188`	`0.188`
`F000`	`1320.0`	`1320.0`
`F000'`	`1321.34`
`h,k,lmax`	`10,13,38`	`10,13,38`
`Nref`	`3151( 5512)`	`5286`
`Tmin,Tmax`	`0.989,0.991`	`0.982,0.991`
`Tmin'`	`0.981`

Correction method= 'MULTI-SCAN'

Data completeness= 1.68( 0.96) Theta(max)= 25.03

R(reflections)= 0.0498( 3997) wR2(reflections)= 0.1224( 5286)

S = 0.988 Npar= 389

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
PLAT035_ALERT_1_A No _chemical_absolute_configuration info given .          ?
Alert level C
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.99 Ratio 
PLAT230_ALERT_2_C Hirshfeld Test Diff for    N4     -   C12     ..       5.15 su    
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5       
PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety        C17     
PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety        C20     
PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety        C26     
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1       
              C26 H33 Cl N4 O12                                                 
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               5286
           Count of symmetry unique reflns         3151
           Completeness (_total/calc)            167.76%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2135
           Fraction of Friedel pairs measured     0.678
           Are heavy atom types Z>Si present        yes
   1 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   8 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   5 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 01esp002 - ellipsoid plot

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