HTTP/1.1 200 OK Date: Tue, 20 Sep 2005 15:13:16 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: 00sot039
Bond precision: C-C = 0.0074 A Wavelength=0.71073
Cell: a=7.9539(16) b=9.5523(19) c=10.695(2)
alpha=97.61(3) beta=110.44(3) gamma=104.17(3)
Calculated Reported
Volume 716.7(3) 716.7(2)
Space group P -1 P-1
Hall group -P 1 ?
Moiety formula C14 H14 Br F3 O2 ?
Sum formula C14 H14 Br F3 O2 C14 H14 Br F3 O2
Mr 351.15 351.16
Dx,g cm-3 1.627 1.627
Z 2 2
Mu (mm-1) 2.899 2.899
F000 352.0 352.0
F000' 351.65
h,k,lmax 10,12,13 10,12,13
Nref 3284 2944
Tmin,Tmax 0.377,0.363 0.430,0.430
Tmin' 0.377
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 0.90 Theta(max)= 27.47
R(reflections)= 0.0576( 1389) wR2(reflections)= 0.1797( 2944)
S = 1.002 Npar= 182

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

Alert level A PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.90
Alert level B REFLT03_ALERT_3_B Reflection count < 90% complete (theta max?) From the CIF: _diffrn_reflns_theta_max 27.47 From the CIF: _diffrn_reflns_theta_full 27.47 From the CIF: _reflns_number_total 2944 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 3284 Completeness (_total/calc) 89.65% PLAT022_ALERT_3_B Ratio Unique / Expected Reflections too Low .... 0.90
Alert level C PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 47 Perc. PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.84 PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C1 PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 7 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C14 H14 Br F3 O2
Alert level G ABSTM02_ALERT_3_G When printed, the submitted absorption T values will be replaced by the scaled T values. Since the ratio of scaled T's is identical to the ratio of reported T values, the scaling does not imply a change to the absorption corrections used in the study. Ratio of Tmax expected/reported 0.843 Tmax scaled 0.363 Tmin scaled 0.363
1 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 1 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 00sot039 - ellipsoid plot

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