HTTP/1.1 200 OK Date: Mon, 26 Sep 2005 13:47:56 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: 02esp301

Bond precision: C-C = 0.0092 A Wavelength=0.71073

`Cell:`	`a=5.4079(9)`	`b=16.685(3)`	`c=16.587(3)`
	`alpha=90`	`beta=89.0400`	`gamma=90`

	`Calculated`	`Reported`
`Volume`	`1496.5(5)`	`1496.5(4)`
`Space group`	`P 21/c`	`P21/c`
`Hall group`	`-P 2ybc`	`?`
`Moiety formula`	`C18 H15 N O2 S`	`?`
`Sum formula`	`C18 H15 N O2 S`	`C18 H15 N O2 S`
`Mr`	`309.38`	`309.37`
`Dx,g cm-3`	`1.373`	`1.373`
`Z`	`4`	`4`
`Mu (mm-1)`	`0.223`	`0.223`
`F000`	`648.0`	`648.0`
`F000'`	`648.76`
`h,k,lmax`	`6,19,19`	`6,19,19`
`Nref`	`2649`	`2272`
`Tmin,Tmax`	`0.956,0.978`	`0.957,0.978`
`Tmin'`	`0.956`

Correction method= 'MULTI-SCANS'

Data completeness= Ratio = 0.86 Theta(max)= 25.02

R(reflections)= 0.0824( 1672) wR2(reflections)= 0.2481( 2272)

S = 1.031 Npar= 201

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
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.86       
PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as .      mixed     
Alert level B
REFLT03_ALERT_3_B  Reflection count < 90% complete (theta max?)
           From the CIF: _diffrn_reflns_theta_max           25.02
           From the CIF: _diffrn_reflns_theta_full          25.02
           From the CIF: _reflns_number_total               2272
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         2649
           Completeness (_total/calc)             85.77%
PLAT022_ALERT_3_B Ratio Unique / Expected Reflections too Low ....       0.86       
Alert level C
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT145_ALERT_4_C su on beta     Small or Missing  (x 10000) .....          0 Deg.  
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT157_ALERT_4_C Non-standard Monoclinic Beta Angle less 90 Deg        89.04 Deg.  
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.37       
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          9       
Alert level G
ABSTY01_ALERT_1_G  Extra text has been found in the _exptl_absorpt_correction_type
            field, which should be only a single keyword. A literature
            citation should be included in the _exptl_absorpt_process_details
            field.
   2 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
   6 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
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 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 02esp301 - ellipsoid plot

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