HTTP/1.1 200 OK Date: Tue, 20 Sep 2005 10:40:24 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: 99sot033
Bond precision: C-C = 0.0072 A Wavelength=0.71073
Cell: a=8.2480(7) b=10.7247(9) c=19.0148(18)
alpha=80.429(5) beta=88.947(5) gamma=71.679(5)
Calculated Reported
Volume 1573.5(2) 1573.5(2)
Space group P -1 P-1
Hall group -P 1 ?
Moiety formula C16 H19 F3 O3 ?
Sum formula C16 H19 F3 O3 C16 H19 F3 O3
Mr 316.31 316.31
Dx,g cm-3 1.335 1.335
Z 4 4
Mu (mm-1) 0.114 0.114
F000 664.0 664.0
F000' 664.47
h,k,lmax 9,11,21 9,11,21
Nref 4511 4495
Tmin,Tmax 0.993,0.998 0.989,0.998
Tmin' 0.989
Correction method= 'EMPIRICAL'
Data completeness= Ratio = 1.00 Theta(max)= 23.26
R(reflections)= 0.0566( 2057) wR2(reflections)= 0.1165( 4495)
S = 0.927 Npar= 402

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

Alert level A PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............ 23.26 Deg.
Alert level B THETM01_ALERT_3_B The value of sine(theta_max)/wavelength is less than 0.575 Calculated sin(theta_max)/wavelength = 0.5556
Alert level C RINTA01_ALERT_3_C The value of Rint is greater than 0.10 Rint given 0.134 PLAT020_ALERT_3_C The value of Rint is greater than 0.10 ......... 0.13 PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 46 Perc. PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT230_ALERT_2_C Hirshfeld Test Diff for O3A - C12A .. 5.43 su PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 7 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 4 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 C16 H19 F3 O3
1 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 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 6 ALERT type 3 Indicator that the structure quality may be low 2 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 99sot033 - ellipsoid plot

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