HTTP/1.1 200 OK Date: Tue, 25 Oct 2005 09:07:41 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: 00tam043
Bond precision: C-C = 0.0064 A Wavelength=0.71073
Cell: a=10.778(2) b=15.436(3) c=15.688(3)
alpha=90 beta=102.46(3) gamma=90
Calculated Reported
Volume 2548.5(9) 2548.6(9)
Space group P 21/n P21/n
Hall group -P 2yn ?
Moiety formula C13 H14 N2 O2 S ?
Sum formula C13 H14 N2 O2 S C13 H14 N2 O2 S
Mr 262.33 262.32
Dx,g cm-3 1.367 1.367
Z 8 8
Mu (mm-1) 0.249 0.249
F000 1104.0 1104.0
F000' 1105.42
h,k,lmax 13,19,20 13,19,18
Nref 5779 5279
Tmin,Tmax 0.956,0.993 0.956,0.993
Tmin' 0.905
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 0.91 Theta(max)= 27.37
R(reflections)= 0.0570( 2172) wR2(reflections)= 0.1342( 5279)
S = 0.911 Npar= 438

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 ....... 0.91
Alert level B RINTA01_ALERT_3_B The value of Rint is greater than 0.15 Rint given 0.185 PLAT020_ALERT_3_B The value of Rint is greater than 0.10 ......... 0.19 PLAT031_ALERT_4_B Refined Extinction Parameter within Range ...... 2.25 Sigma PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.55 Ratio PLAT391_ALERT_3_B Deviating Methyl C11 H-C-H Bond Angle ...... 123.00 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 REFLT03_ALERT_3_C Reflection count < 95% complete From the CIF: _diffrn_reflns_theta_max 27.37 From the CIF: _diffrn_reflns_theta_full 27.37 From the CIF: _reflns_number_total 5279 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 5779 Completeness (_total/calc) 91.35% PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low .... 0.91 PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 41 Perc. PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.94 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for C35 - C36 .. 5.38 su PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 6 PLAT353_ALERT_3_C Long N-H Bond (0.87A) N33 - H37N ... 1.03 Ang. PLAT390_ALERT_3_C Deviating Methyl C31 X-C-H Bond Angle ...... 118.00 Deg.
Alert level G REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values From the CIF: _diffrn_reflns_theta_max 27.37 From the CIF: _reflns_number_total 5279 From the CIF: _diffrn_reflns_limit_ max hkl 12. 19. 18. From the CIF: _diffrn_reflns_limit_ min hkl -13. -17. -18. TEST1: Expected hkl limits for theta max Calculated maximum hkl 13. 19. 20. Calculated minimum hkl -13. -19. -20.
1 ALERT level A = In general: serious problem 5 ALERT level B = Potentially serious problem 12 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 5 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 12 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 00tam043 - ellipsoid plot

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