HTTP/1.1 200 OK Date: Tue, 25 Oct 2005 09:14:39 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: 00tlt008
Bond precision: C-C = 0.0042 A Wavelength=0.71073
Cell: a=18.931(4) b=9.4130(19) c=14.701(3)
alpha=90 beta=115.96(3) gamma=90
Calculated Reported
Volume 2355.4(10) 2355.4(8)
Space group C 2/c C2/c
Hall group -C 2yc ?
Moiety formula C12 H12 N2 O2 S ?
Sum formula C12 H12 N2 O2 S C12 H12 N2 O2 S
Mr 248.31 248.30
Dx,g cm-3 1.400 1.400
Z 8 8
Mu (mm-1) 0.265 0.266
F000 1040.0 1040.0
F000' 1041.40
h,k,lmax 24,12,19 24,12,16
Nref 2726 2539
Tmin,Tmax 0.961,0.987 0.961,0.987
Tmin' 0.961
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 0.93 Theta(max)= 27.55
R(reflections)= 0.0481( 1589) wR2(reflections)= 0.1205( 2539)
S = 0.977 Npar= 203

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 ....... 0.93
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 CELLV02_ALERT_1_C The supplied cell volume s.u. differs from that calculated from the cell parameter s.u.'s by > 2 Calculated cell volume su = 10.32 Cell volume su given = 8.00 REFLT03_ALERT_3_C Reflection count < 95% complete From the CIF: _diffrn_reflns_theta_max 27.55 From the CIF: _diffrn_reflns_theta_full 27.55 From the CIF: _reflns_number_total 2539 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 2726 Completeness (_total/calc) 93.14% PLAT031_ALERT_4_C Refined Extinction Parameter within Range ...... 2.80 Sigma PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K PLAT430_ALERT_2_C Short Inter D...A Contact O12 .. O12 .. 2.86 Ang.
Alert level G REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values From the CIF: _diffrn_reflns_theta_max 27.55 From the CIF: _reflns_number_total 2539 From the CIF: _diffrn_reflns_limit_ max hkl 24. 12. 16. From the CIF: _diffrn_reflns_limit_ min hkl -24. -12. -15. TEST1: Expected hkl limits for theta max Calculated maximum hkl 24. 12. 19. Calculated minimum hkl -24. -12. -19.
1 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 9 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 7 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 2 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 00tlt008 - ellipsoid plot

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