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
       test-name_ALERT_alert-type_alert-level.
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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