HTTP/1.1 200 OK Date: Fri, 21 Oct 2005 14:46:26 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: 99scw115

Bond precision: C-C = 0.0062 A Wavelength=0.71073

`Cell:`	`a=9.933(2)`	`b=11.528(2)`	`c=12.703(3)`
	`alpha=115.74(3)`	`beta=100.11(3)`	`gamma=95.54(3)`

	`Calculated`	`Reported`
`Volume`	`1265.2(6)`	`1265.2(4)`
`Space group`	`P -1`	`P-1`
`Hall group`	`-P 1`	`?`
`Moiety formula`	`C11 H10 Br N3 O2 S`	`?`
`Sum formula`	`C11 H10 Br N3 O2 S`	`C11 H10 Br N3 O2 S`
`Mr`	`328.19`	`328.19`
`Dx,g cm-3`	`1.723`	`1.723`
`Z`	`4`	`4`
`Mu (mm-1)`	`3.411`	`3.411`
`F000`	`656.0`	`656.0`
`F000'`	`655.59`
`h,k,lmax`	`11,13,15`	`11,13,15`
`Nref`	`4496`	`4468`
`Tmin,Tmax`	`0.671,0.843`	`0.671,0.843`
`Tmin'`	`0.431`

Correction method= 'MULTI-SCAN'

Data completeness= Ratio = 0.99 Theta(max)= 25.07

R(reflections)= 0.0416( 3325) wR2(reflections)= 0.1050( 4468)

S = 1.033 Npar= 405

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 B
PLAT352_ALERT_3_B Short   N-H Bond (0.87A)   N2     -   H2A    ...       0.64 Ang.  
Alert level C
ABSTY02_ALERT_1_C  An _exptl_absorpt_correction_type has been given without
            a literature citation. This should be contained in the
            _exptl_absorpt_process_details field.
            Absorption correction given as multi-scan
CELLV02_ALERT_1_C  The supplied cell volume s.u. differs from that
            calculated from the cell parameter s.u.'s by > 2
            Calculated cell volume su =       6.22
            Cell volume su given      =       4.00
WEIGH01_ALERT_1_C  Extra text has been found in the
            _refine_ls_weighting_scheme field. This should be in the
            _refine_ls_weighting_details field.
            Weighting scheme given as calc w=1/[\s^2^(Fo^2^)+(0.0497P)^2^+0.0000
            Weighting scheme identified as calc
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct...         14       
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.22 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.69 Ratio 
PLAT351_ALERT_3_C Long    C-H Bond (0.96A)   C211   -   H211   ...       1.11 Ang.  
PLAT420_ALERT_2_C D-H Without Acceptor       N21    -   H21B   ...          ?       
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1       
              C11 H10 Br N3 O2 S                                                
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2       
              C11 H10 Br N3 O2 S                                                
   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
  12 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   5 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
   4 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 99scw115 - ellipsoid plot

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