HTTP/1.1 200 OK Date: Mon, 19 Sep 2005 15:55:58 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: 97src112

Bond precision: C-C = 0.0150 A Wavelength=0.71069

`Cell:`	`a=7.6230(10)`	`b=8.9510(10)`	`c=10.914(2)`
	`alpha=82.760(10)`	`beta=73.330(6)`	`gamma=80.54(2)`

	`Calculated`	`Reported`
`Volume`	`701.25(18)`	`701.2(2)`
`Space group`	`P -1`	`P-1`
`Hall group`	`-P 1`	`?`
`Moiety formula`	`C6 H10 Br2 Hg N2 S4`	`?`
`Sum formula`	`C6 H10 Br2 Hg N2 S4`	`C6 H10 Br2 Hg N2 S4`
`Mr`	`598.83`	`598.81`
`Dx,g cm-3`	`2.836`	`2.836`
`Z`	`2`	`2`
`Mu (mm-1)`	`17.238`	`17.239`
`F000`	`548.0`	`548.0`
`F000'`	`543.76`
`h,k,lmax`	`9,10,12`	`8,10,12`
`Nref`	`2465`	`1907`
`Tmin,Tmax`	`0.208,0.252`
`Tmin'`	`0.194`

Correction method= Not given

Data completeness= Ratio = 0.77 Theta(max)= 25.01

R(reflections)= 0.0372( 1734) wR2(reflections)= 0.1008( 1907)

S = 1.081 Npar= 136

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'.
REFLT03_ALERT_3_A  Reflection count < 85% complete (theta max?)
           From the CIF: _diffrn_reflns_theta_max           25.01
           From the CIF: _reflns_number_total               1907
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         2465
           Completeness (_total/calc)             77.36%
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low ....       0.77       
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       
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^)+(0.0665P)^2^+0.0000
            Weighting scheme identified as calc
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...          8       
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 ....         H2     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H2A     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H2B     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H3A     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H3B     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H5A     
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H5B     
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     
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K     
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K     
PLAT213_ALERT_2_C Atom N2      has ADP max/min Ratio .............       3.60 prolat
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Hg1    -   Br1     ..       5.17 su    
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Hg1    -   Br2     ..       5.22 su    
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.12       
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         15       
PLAT431_ALERT_2_C Short Inter HL..A Contact  Br1    ..  S4      ..       3.54 Ang.  
PLAT431_ALERT_2_C Short Inter HL..A Contact  Br2    ..  S2      ..       3.46 Ang.  
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
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
   5 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  23 ALERT level C = Check and explain
   6 ALERT level G = General alerts; check

   8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   7 ALERT type 2 Indicator that the structure model may be wrong or deficient
   8 ALERT type 3 Indicator that the structure quality may be low
  11 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 97src112 - ellipsoid plot

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