HTTP/1.1 200 OK Date: Thu, 09 Nov 2006 15:04:49 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: 97src139

Bond precision: C-C = 0.0153 A Wavelength=0.71069

`Cell:`	`a=11.817(2)`	`b=5.9830(8)`	`c=31.689(10)`
	`alpha=90`	`beta=97.34(4)`	`gamma=90`

	`Calculated`	`Reported`
`Volume`	`2222.1(9)`	`2222.1(8)`
`Space group`	`P 21/n`	`P2(1)/n`
`Hall group`	`-P 2yn`	`?`
`Moiety formula`	`C14 H8 Hg N2 S4`	`?`
`Sum formula`	`C14 H8 Hg N2 S4`	`C14 H8 Hg N2 S4`
`Mr`	`533.09`	`533.05`
`Dx,g cm-3`	`2.390`	`2.390`
`Z`	`6`	`6`
`Mu (mm-1)`	`10.945`	`10.945`
`F000`	`1500.0`	`1500.0`
`F000'`	`1489.75`
`h,k,lmax`	`14,7,37`	`13,6,35`
`Nref`	`3877`	`3319`
`Tmin,Tmax`	`0.280,0.335`	`0.280,0.335`
`Tmin'`	`0.280`

Correction method= 'REFDELF'

Data completeness= Ratio = 0.856 Theta(max)= 24.940

R(reflections)= 0.0459( 2601) wR2(reflections)= 0.0996( 3319)

S = 0.944 Npar= 286

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
PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............      24.94 Deg. 
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.86      
Alert level B
REFLT03_ALERT_3_B  Reflection count < 90% complete (theta max?)
           From the CIF: _diffrn_reflns_theta_max           24.94
           From the CIF: _diffrn_reflns_theta_full          24.94
           From the CIF: _reflns_number_total               3319
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         3877
           Completeness (_total/calc)             85.61%
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
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.138
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.14      
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT322_ALERT_2_C Check Hybridisation of  S2     in Main Residue .          ?     
PLAT322_ALERT_2_C Check Hybridisation of  S4     in Main Residue .          ?     
PLAT322_ALERT_2_C Check Hybridisation of  S6     in Main Residue .          ?     
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         15      
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          1     
            S3  -HG1 -S1  -C1   -121.00  3.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          2     
            S1  -HG1 -S3  -C8    -64.00  3.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          3     
            S5  -HG2 -S5  -C15     7.00  0.00   3.555   1.555   1.555   1.555  
Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           24.94
           From the CIF: _reflns_number_total               3319
           From the CIF: _diffrn_reflns_limit_ max hkl   13.    6.   34.
           From the CIF: _diffrn_reflns_limit_ min hkl   -9.   -6.  -35.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   14.    7.   37.
           Calculated minimum hkl  -14.   -7.  -37.
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K    
   2 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
  12 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

   6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 ALERT type 2 Indicator that the structure model may be wrong or deficient
   7 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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 09/07/2006; check.def file version of 27/06/2006

Datablock 97src139 - ellipsoid plot

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