HTTP/1.1 200 OK Date: Fri, 23 Sep 2005 13:43:20 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: 01esp001

Bond precision: C-C = 0.0037 A Wavelength=0.71073

`Cell:`	`a=7.8231(2)`	`b=12.9445(3)`	`c=17.3686(4)`
	`alpha=90`	`beta=95.6680(10)`	`gamma=90`

	`Calculated`	`Reported`
`Volume`	`1750.25(7)`	`1750.25(7)`
`Space group`	`P 21`	`P2(1)`
`Hall group`	`P 2yb`	`?`
`Moiety formula`	`C36 H38 N2 O10 S`	`?`
`Sum formula`	`C36 H38 N2 O10 S`	`C36 H38 N2 O10 S`
`Mr`	`690.75`	`690.74`
`Dx,g cm-3`	`1.311`	`1.311`
`Z`	`2`	`2`
`Mu (mm-1)`	`0.152`	`0.152`
`F000`	`728.0`	`728.0`
`F000'`	`728.63`
`h,k,lmax`	`9,15,20`	`9,15,20`
`Nref`	`3239( 6174)`	`5997`
`Tmin,Tmax`	`0.982,0.985`
`Tmin'`	`0.970`

Correction method= Not given

Data completeness= 1.85( 0.97) Theta(max)= 25.03

R(reflections)= 0.0418( 5488) wR2(reflections)= 0.1037( 5997)

S = 1.027 Npar= 448

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  Tmin and Tmax not reported, even though the correction
               is not set as 'none'.
PLAT035_ALERT_1_A No _chemical_absolute_configuration info given .          ?
Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.92 Ratio 
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O8     -   C32     ..       5.17 su    
PLAT322_ALERT_2_C Check Hybridisation of  S1     in Main Residue .          ?     
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               5997
           Count of symmetry unique reflns         3239
           Completeness (_total/calc)            185.15%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2758
           Fraction of Friedel pairs measured     0.851
           Are heavy atom types Z>Si present        yes
   2 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   3 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 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
   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 01esp001 - ellipsoid plot

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