HTTP/1.1 200 OK Date: Wed, 28 Feb 2007 10:35:49 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: 2007jmw001
Bond precision: C-C = 0.0024 A Wavelength=0.71073
Cell: a=4.9510(1) b=7.8949(3) c=18.7417(7)
alpha=90 beta=90 gamma=90
Calculated Reported
Volume 732.57(4) 732.57(4)
Space group P 21 21 21 P2(1)2(1)2(
Hall group P 2ac 2ab ?
Moiety formula C7 H8 O3 S ?
Sum formula C7 H8 O3 S C7 H8 O3 S
Mr 172.20 172.19
Dx,g cm-3 1.561 1.561
Z 4 4
Mu (mm-1) 0.390 0.390
F000 360.0 360.0
F000' 360.69
h,k,lmax 6,10,24 6,10,24
Nref 1021( 1687) 1686
Tmin,Tmax 0.972,0.985 0.853,0.985
Tmin' 0.849
Correction method= 'MULTI-SCAN'
Data completeness= 1.65(1.00) Theta(max)= 27.480
R(reflections)= 0.0312( 1579) wR2(reflections)= 0.0683( 1686)
S = 1.045 Npar= 101

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

Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 27.48 From the CIF: _reflns_number_total 1686 Count of symmetry unique reflns 1021 Completeness (_total/calc) 165.13% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 665 Fraction of Friedel pairs measured 0.651 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 0 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

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 14/11/2006; check.def file version of 13/11/2006
Datablock 2007jmw001 - ellipsoid plot

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