HTTP/1.1 200 OK Date: Tue, 25 Oct 2005 09:13:22 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: 00tam085

Bond precision: C-C = 0.0034 A Wavelength=0.71073

`Cell:`	`a=8.8031(18)`	`b=9.6811(19)`	`c=10.862(2)`
	`alpha=83.99(3)`	`beta=71.84(3)`	`gamma=78.35(3)`

	`Calculated`	`Reported`
`Volume`	`860.6(3)`	`860.6(3)`
`Space group`	`P -1`	`P-1`
`Hall group`	`-P 1`	`?`
`Moiety formula`	`C10 H18 O4, 2(C11 H11 N3 O2 S)`	`?`
`Sum formula`	`C32 H40 N6 O8 S2`	`C16 H20 N3 O4 S`
`Mr`	`700.84`	`350.41`
`Dx,g cm-3`	`1.352`	`1.352`
`Z`	`1`	`2`
`Mu (mm-1)`	`0.213`	`0.213`
`F000`	`370.0`	`370.0`
`F000'`	`370.41`
`h,k,lmax`	`11,12,14`	`11,12,14`
`Nref`	`3923`	`3860`
`Tmin,Tmax`	`0.926,0.948`	`0.926,0.948`
`Tmin'`	`0.923`

Correction method= 'MULTI-SCAN'

Data completeness= Ratio = 0.98 Theta(max)= 27.42

R(reflections)= 0.0476( 3055) wR2(reflections)= 0.1335( 3860)

S = 0.958 Npar= 297

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 B
PLAT391_ALERT_3_B Deviating Methyl C31     H-C-H Bond Angle ......      99.00 Deg.  
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 multi-scan
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio 
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.18 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.15 Ratio 
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.01       
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C35    -   C35_a  ...       1.53 Ang.  
   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   8 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   4 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
   2 ALERT type 3 Indicator that the structure quality may be low
   0 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 00tam085 - ellipsoid plot

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