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
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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