HTTP/1.1 200 OK Date: Fri, 21 Oct 2005 13:51:12 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: 99awd007
Bond precision: C-C = 0.0030 A Wavelength=0.71073
Cell: a=14.7840(10) b=5.670(3) c=18.492(4)
alpha=90 beta=90 gamma=90
Calculated Reported
Volume 1550.1(9) 1550.1(9)
Space group P b c a Pbca
Hall group -P 2ac 2ab ?
Moiety formula C6 H8 N2 O2 S ?
Sum formula C6 H8 N2 O2 S C6 H8 N2 O2 S
Mr 172.21 172.20
Dx,g cm-3 1.476 1.476
Z 8 8
Mu (mm-1) 0.367 0.367
F000 720.0 720.0
F000' 721.28
h,k,lmax 18,7,23 18,6,23
Nref 1582 1552
Tmin,Tmax 0.929,0.929 0.929,0.929
Tmin' 0.929
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 0.98 Theta(max)= 26.36
R(reflections)= 0.0402( 1143) wR2(reflections)= 0.1180( 1552)
S = 1.147 Npar= 132

The following ALERTS were generated. Each ALERT has the format
Click on the hyperlinks for more details of the test.

Alert level A PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............ 0.00 Deg. PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.00
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 WEIGH01_ALERT_1_C Extra text has been found in the _refine_ls_weighting_scheme field. This should be in the _refine_ls_weighting_details field. Weighting scheme given as calc w=1/[\s^2^(Fo^2^)+(0.0756P)^2^+0.0000 Weighting scheme identified as calc 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 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 4
Alert level G GOODF01_ALERT_1_G _refine_ls_goodness_of_fit_obs is an old dataname which has been superceded by _refine_ls_goodness_of_fit_ref REFLE01_ALERT_1_G _reflns_observed_criterion is an old dataname which has been superceded by _reflns_threshold_expression REFLG01_ALERT_1_G _reflns_number_observed is an old dataname which has been superceded by _reflns_number_gt RFACG01_ALERT_3_G _refine_ls_R_factor_obs is an old dataname which has been superceded by _refine_ls_R_factor_gt RFACR01_ALERT_3_G _refine_ls_wR_factor_obs is an old dataname which has been superceded by _refine_ls_wR_factor_ref SHFSU01_ALERT_2_G _refine_ls_shift/esd_max is an old dataname which has been superceded by _refine_ls_shift/su_max
2 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 6 ALERT level G = General alerts; check 8 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 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 99awd007 - ellipsoid plot

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