HTTP/1.1 200 OK Date: Wed, 28 Feb 2007 10:43:04 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: 2007jmw0002
Bond precision: C-C = 0.0040 A Wavelength=0.71073
Cell: a=10.0118(8) b=4.3353(3) c=16.6170(14)
alpha=90 beta=106.290(2) gamma=90
Calculated Reported
Volume 692.29(9) 692.29(9)
Space group P 21/c P2(1)/c
Hall group -P 2ybc ?
Moiety formula C7 H6 O3 S ?
Sum formula C7 H6 O3 S C7 H6 O3 S
Mr 170.19 170.18
Dx,g cm-3 1.633 1.633
Z 4 4
Mu (mm-1) 0.412 0.412
F000 352.0 352.0
F000' 352.69
h,k,lmax 11,5,19 11,5,19
Nref 1212 4407
Tmin,Tmax 0.971,0.996 0.904,0.996
Tmin' 0.902
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 3.636 Theta(max)= 25.000
R(reflections)= 0.0727( 3616) wR2(reflections)= 0.1854( 4407)
S = 1.094 Npar= 102

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

Alert level A REFLT03_ALERT_3_A Reflection count > 15% excess reflns - sys abs data present? From the CIF: _diffrn_reflns_theta_max 25.00 From the CIF: _diffrn_reflns_theta_full 25.00 From the CIF: _reflns_number_total 4407 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 1212 Completeness (_total/calc) 363.61% PLAT021_ALERT_1_A Ratio Unique / Expected Reflections too High ... 3.64
Alert level B REFLT01_ALERT_1_B The number of symmetry-independent reflections cannot exceed the total number of reflections measured Number of symmetry-independent reflections = 4407 Total number of reflections = 4406
Alert level C PLAT030_ALERT_1_C _diffrn_reflns_number .LE. _reflns_number_total ? PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.37
2 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 3 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 1 ALERT type 3 Indicator that the structure quality may be low 0 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 2007jmw0002 - ellipsoid plot

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