HTTP/1.1 200 OK Date: Tue, 20 Sep 2005 15:27:41 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: 00sot002
Bond precision: C-C = 0.0029 A Wavelength=0.71073
Cell: a=20.426(4) b=5.5841(11) c=25.536(5)
alpha=90 beta=93.05(3) gamma=90
Calculated Reported
Volume 2908.5(10) 2908.6(10)
Space group C 2/c C2/c
Hall group -C 2yc ?
Moiety formula C15 H17 F3 O3 ?
Sum formula C15 H17 F3 O3 C15 H17 F3 O3
Mr 302.29 302.29
Dx,g cm-3 1.381 1.381
Z 8 8
Mu (mm-1) 0.120 0.120
F000 1264.0 1264.0
F000' 1264.93
h,k,lmax 26,7,33 26,7,33
Nref 3334 3306
Tmin,Tmax 0.989,0.991 0.794,0.998
Tmin' 0.959
Correction method= 'MULTI-SCANS'
Data completeness= Ratio = 0.99 Theta(max)= 27.47
R(reflections)= 0.0491( 1816) wR2(reflections)= 0.1587( 3306)
S = 0.895 Npar= 192

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

Alert level A PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as . mixed
Alert level C ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90 Tmin and Tmax reported: 0.794 0.998 Tmin(prime) and Tmax expected: 0.959 0.991 RR(prime) = 0.822 Please check that your absorption correction is appropriate. PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large ............. 0.82 PLAT085_ALERT_2_C SHELXL default weighting scheme is not optimized ? PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C1
Alert level G ABSTY01_ALERT_1_G Extra text has been found in the _exptl_absorpt_correction_type field, which should be only a single keyword. A literature citation should be included in the _exptl_absorpt_process_details field.
1 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 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 00sot002 - ellipsoid plot

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