HTTP/1.1 200 OK Date: Tue, 27 Sep 2005 13:10:20 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: 03sot024
Bond precision: C-C = 0.0128 A Wavelength=0.71073
Cell: a=17.13(4) b=10.965(8) c=17.450(15)
alpha=90 beta=114.25(7) gamma=90
Calculated Reported
Volume 2988(8) 2989(7)
Space group P 21/c P21/c
Hall group -P 2ybc ?
Moiety formula C14 H12 Br3 N3 ?
Sum formula C14 H12 Br3 N3 C14 H12 Br3 N3
Mr 461.97 462.00
Dx,g cm-3 2.054 2.053
Z 8 8
Mu (mm-1) 8.093 8.090
F000 1776.0 1776.0
F000' 1770.16
h,k,lmax 20,13,20 20,13,19
Nref 5284 3468
Tmin,Tmax 0.747,0.785 0.498,0.793
Tmin' 0.445
Correction method= 'MULTI-SCANS'
Data completeness= Ratio = 0.66 Theta(max)= 25.03
R(reflections)= 0.0480( 2351) wR2(reflections)= 0.1081( 3468)
S = 1.043 Npar= 364

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

Alert level A REFLT03_ALERT_3_A Reflection count < 85% complete (theta max?) From the CIF: _diffrn_reflns_theta_max 25.03 From the CIF: _diffrn_reflns_theta_full 25.03 From the CIF: _reflns_number_total 3468 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 5284 Completeness (_total/calc) 65.63% PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.66 PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.66 PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as . mixed PLAT211_ALERT_2_A ADP of Atom N5 is NPD ..................... ? PLAT213_ALERT_2_A Atom C13 has ADP max/min Ratio ............. 8.20 prolat
Alert level B PLAT031_ALERT_4_B Refined Extinction Parameter within Range ...... 1.88 Sigma
Alert level C PLAT088_ALERT_3_C Poor Data / Parameter Ratio .................... 9.53 PLAT150_ALERT_1_C Volume as Calculated Differs from that Given ... 2989.00 Ang-3 PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT213_ALERT_2_C Atom C9 has ADP max/min Ratio ............. 3.30 prolat PLAT213_ALERT_2_C Atom C15 has ADP max/min Ratio ............. 3.40 prolat PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.47 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.38 Ratio PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 13 PLAT420_ALERT_2_C D-H Without Acceptor N1 - H1 ... ? PLAT420_ALERT_2_C D-H Without Acceptor N2 - H2 ... ? PLAT420_ALERT_2_C D-H Without Acceptor N3 - H3 ... ? PLAT420_ALERT_2_C D-H Without Acceptor N4 - H4 ... ? PLAT420_ALERT_2_C D-H Without Acceptor N5 - H5 ... ? PLAT420_ALERT_2_C D-H Without Acceptor N6 - H6 ... ? PLAT480_ALERT_4_C Long H...A H-Bond Reported H6 .. BR5 .. 3.13 Ang. PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C14 H12 Br3 N3
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.
6 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 16 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 11 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 3 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 03sot024 - ellipsoid plot

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