HTTP/1.1 200 OK Date: Wed, 28 Feb 2007 10:55:39 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: 2007jmw0007
Bond precision: C-C = 0.0031 A Wavelength=0.71073
Cell: a=7.8170(3) b=9.2412(2) c=10.0613(3)
alpha=85.450(2) beta=67.970(2) gamma=79.532(2)
Calculated Reported
Volume 662.48(4) 662.48(4)
Space group P -1 P-1
Hall group -P 1 ?
Moiety formula C12 H17 B O4 S ?
Sum formula C12 H17 B O4 S C12 H17 B O4 S
Mr 268.14 268.13
Dx,g cm-3 1.344 1.344
Z 2 2
Mu (mm-1) 0.247 0.247
F000 284.0 284.0
F000' 284.39
h,k,lmax 10,12,13 10,12,13
Nref 3037 3010
Tmin,Tmax 0.977,0.995 0.962,0.995
Tmin' 0.961
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 0.991 Theta(max)= 27.500
R(reflections)= 0.0509( 2537) wR2(reflections)= 0.1158( 3010)
S = 1.055 Npar= 168

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

Alert level C PLAT031_ALERT_4_C Refined Extinction Parameter within Range ...... 3.20 Sigma PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 200 Deg. PLAT180_ALERT_3_C Check Cell Rounding: # of Values Ending with 0 = 3
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 2 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 1 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 2007jmw0007 - ellipsoid plot

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