HTTP/1.1 200 OK Date: Tue, 20 Sep 2005 10:19:42 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: 99sot062

Bond precision: C-C = 0.0031 A Wavelength=0.71073

`Cell:`	`a=10.661(2)`	`b=11.852(2)`	`c=13.501(3)`
	`alpha=76.85(3)`	`beta=81.35(3)`	`gamma=72.12(3)`

	`Calculated`	`Reported`
`Volume`	`1575.0(6)`	`1575.1(5)`
`Space group`	`P -1`	`P-1`
`Hall group`	`-P 1`	`?`
`Moiety formula`	`C14 H21 N3 O3 S`	`?`
`Sum formula`	`C14 H21 N3 O3 S`	`C14 H21 N3 O3 S`
`Mr`	`311.41`	`311.40`
`Dx,g cm-3`	`1.313`	`1.313`
`Z`	`4`	`4`
`Mu (mm-1)`	`0.219`	`0.219`
`F000`	`664.0`	`664.0`
`F000'`	`664.76`
`h,k,lmax`	`13,14,16`	`13,14,16`
`Nref`	`6199`	`6191`
`Tmin,Tmax`	`0.974,0.978`	`0.879,0.986`
`Tmin'`	`0.957`

Correction method= 'MULTI-SCAN'

Data completeness= Ratio = 1.00 Theta(max)= 26.00

R(reflections)= 0.0522( 4949) wR2(reflections)= 0.1652( 6191)

S = 1.192 Npar= 388

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
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       5.31 Ratio 
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       5.50 Ratio 
Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for    N1     -   C1      ..      13.22 su    
PLAT230_ALERT_2_B Hirshfeld Test Diff for    N4     -   C15     ..      14.21 su    
PLAT230_ALERT_2_B Hirshfeld Test Diff for    N4     -   C16     ..       7.59 su    
Alert level C
PLAT085_ALERT_2_C SHELXL default weighting scheme is not optimized          ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT230_ALERT_2_C Hirshfeld Test Diff for    N1     -   C2      ..       6.83 su    
PLAT230_ALERT_2_C Hirshfeld Test Diff for    S2     -   C15     ..       5.79 su    
PLAT420_ALERT_2_C D-H Without Acceptor       N1     -   H1     ...          ?       
PLAT420_ALERT_2_C D-H Without Acceptor       N4     -   H4     ...          ?       
   2 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
   6 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   8 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 99sot062 - ellipsoid plot

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