HTTP/1.1 200 OK Date: Fri, 21 Oct 2005 13:25:04 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: 98scw003
Bond precision: C-C = 0.0018 A Wavelength=0.71073
Cell: a=8.869(2) b=8.915(2) c=9.962(2)
alpha=90 beta=110.40(3) gamma=90
Calculated Reported
Volume 738.3(3) 738.3(3)
Space group P 21/c P21/c
Hall group -P 2ybc ?
Moiety formula C6 H8 N2 O2 S ?
Sum formula C6 H8 N2 O2 S C6 H8 N2 O2 S
Mr 172.21 172.21
Dx,g cm-3 1.549 1.549
Z 4 4
Mu (mm-1) 0.385 0.370
F000 360.0 322.0
F000' 360.64
h,k,lmax 12,12,14 12,11,14
Nref 2252 2135
Tmin,Tmax 0.929,0.929 0.929,0.929
Tmin' 0.929
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 0.95 Theta(max)= 30.51
R(reflections)= 0.0322( 1966) wR2(reflections)= 0.0894( 2135)
S = 1.056 Npar= 132

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

Alert level B PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low ....... 0.95
Alert level C ABSMU01_ALERT_1_C The ratio of given/expected absorption coefficient lies outside the range 0.99 <> 1.01 Calculated value of mu = 0.385 Value of mu given = 0.370 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 30.51 From the CIF: _diffrn_reflns_theta_full 30.51 From the CIF: _reflns_number_total 2135 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 2252 Completeness (_total/calc) 94.80% PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT420_ALERT_2_C D-H Without Acceptor N11 - H11 ... ?
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 0 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 2 ALERT type 3 Indicator that the structure quality may be low 0 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 98scw003 - ellipsoid plot

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