HTTP/1.1 200 OK Date: Tue, 20 Sep 2005 11:02:45 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: 99sot029
Bond precision: C-C = 0.0034 A Wavelength=0.71073
Cell: a=21.241(4) b=16.179(3) c=10.732(2)
alpha=90 beta=92.64(3) gamma=90
Calculated Reported
Volume 3684.2(12) 3684.2(12)
Space group C 2/c C2/c
Hall group -C 2yc ?
Moiety formula C19 H18 F6 O4 ?
Sum formula C19 H18 F6 O4 C19 H18 F6 O4
Mr 424.33 424.33
Dx,g cm-3 1.530 1.530
Z 8 8
Mu (mm-1) 0.145 0.145
F000 1744.0 1744.0
F000' 1745.48
h,k,lmax 27,21,13 27,20,13
Nref 4244 4175
Tmin,Tmax 0.983,0.996 0.935,1.000
Tmin' 0.978
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 0.98 Theta(max)= 27.53
R(reflections)= 0.0499( 2262) wR2(reflections)= 0.1579( 4175)
S = 0.860 Npar= 262

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

Alert level C PLAT085_ALERT_2_C SHELXL default weighting scheme is not optimized ? PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C6 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C19 H18 F6 O4
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 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 0 ALERT type 3 Indicator that the structure quality may be low 1 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 99sot029 - ellipsoid plot

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