HTTP/1.1 200 OK Date: Tue, 20 Sep 2005 10:06:23 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: 96src283

Bond precision: C-C = 0.0067 A Wavelength=0.71069

`Cell:`	`a=22.6890`	`b=10.2830`	`c=6.5710`
	`alpha=90`	`beta=90`	`gamma=90`

	`Calculated`	`Reported`
`Volume`	`1533.09`	`1533`
`Space group`	`P b c n`	`Pbcn`
`Hall group`	`-P 2n 2ab`	`?`
`Moiety formula`	`C8 H8 Cl N O`	`?`
`Sum formula`	`C8 H8 Cl N O`	`C8 H8 Cl N O`
`Mr`	`169.60`	`169.60`
`Dx,g cm-3`	`1.470`	`1.470`
`Z`	`8`	`8`
`Mu (mm-1)`	`0.432`	`0.432`
`F000`	`704.0`	`704.0`
`F000'`	`705.44`
`h,k,lmax`	`27,12,7`	`24,11,7`
`Nref`	`1364`	`1166`
`Tmin,Tmax`	`0.000,0.000`
`Tmin'`	`0.000`

Correction method= Not given

Data completeness= Ratio = 0.85 Theta(max)= 25.07

R(reflections)= 0.0474( 509) wR2(reflections)= 0.1028( 1166)

S = 0.917 Npar= 101

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
ABSTM02_ALERT_3_A  Tmin and Tmax not reported, even though the correction
               is not set as 'none'.
PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............       0.00 Deg.  
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.00       
PLAT053_ALERT_1_A Minimum Crystal Dimension Missing (or Error) ...          ?
PLAT054_ALERT_1_A Medium  Crystal Dimension Missing (or Error) ...          ?
PLAT055_ALERT_1_A Maximum Crystal Dimension Missing (or Error) ...          ?
Alert level B
REFLT03_ALERT_3_B  Reflection count < 90% complete (theta max?)
           From the CIF: _diffrn_reflns_theta_max           25.07
           From the CIF: _reflns_number_total               1166
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         1364
           Completeness (_total/calc)             85.48%
PLAT022_ALERT_3_B Ratio Unique / Expected Reflections too Low ....       0.86       
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 refdelf
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^)+(0.0293P)^2^+0.0000
            Weighting scheme identified as calc
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         44 Perc. 
PLAT141_ALERT_4_C su on a - Axis Small or Missing (x 100000) .....          0 Ang.  
PLAT142_ALERT_4_C su on b - Axis Small or Missing (x 100000) .....          0 Ang.  
PLAT143_ALERT_4_C su on c - Axis Small or Missing (x 100000) .....          0 Ang.  
PLAT151_ALERT_1_C No su (esd) Given on Volume ....................          ?
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....         H1     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H1A     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....         H2     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....         H3     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H6A     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H6B     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....         H7     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....         H8     
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K     
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K     
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7       
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         21     
            O1  -C4  -C5  -N1      3.00  0.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         22     
            C1  -C4  -C5  -N1      9.00  0.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         23     
            C3  -C4  -C5  -N1     16.00  0.00   1.555   1.555   1.555   1.555   
Alert level G
GOODF01_ALERT_1_G  _refine_ls_goodness_of_fit_obs is an old dataname which has
            been superceded by _refine_ls_goodness_of_fit_ref
REFLE01_ALERT_1_G  _reflns_observed_criterion is an old dataname which has been
            superceded by _reflns_threshold_expression
REFLG01_ALERT_1_G  _reflns_number_observed is an old dataname which has been
            superceded by _reflns_number_gt
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           25.07
           From the CIF: _reflns_number_total               1166
           From the CIF: _diffrn_reflns_limit_ max hkl   24.   11.    7.
           From the CIF: _diffrn_reflns_limit_ min hkl    0.    0.    0.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   27.   12.    7.
           Calculated minimum hkl  -27.  -12.   -7.
RFACG01_ALERT_3_G  _refine_ls_R_factor_obs is an old dataname which has been
            superceded by _refine_ls_R_factor_gt
RFACR01_ALERT_3_G  _refine_ls_wR_factor_obs is an old dataname which has been
            superceded by _refine_ls_wR_factor_ref
SHFSU01_ALERT_2_G  _refine_ls_shift/esd_max is an old dataname which has been
            superceded by _refine_ls_shift/su_max
   6 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
  21 ALERT level C = Check and explain
   7 ALERT level G = General alerts; check

  12 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
   9 ALERT type 3 Indicator that the structure quality may be low
  14 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 96src283 - ellipsoid plot

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