HTTP/1.1 200 OK Date: Fri, 21 Oct 2005 15:38:49 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: 00tam017

Bond precision: C-C = 0.0040 A Wavelength=0.71073

`Cell:`	`a=8.6514(12)`	`b=8.6514(12)`	`c=20.538(4)`
	`alpha=90`	`beta=90`	`gamma=90`

	`Calculated`	`Reported`
`Volume`	`1537.2(4)`	`1537.2(4)`
`Space group`	`P 41`	`P41`
`Hall group`	`P 4w`	`?`
`Moiety formula`	`C9 H9 N3 O2 S2, C5 H5 N`	`?`
`Sum formula`	`C14 H14 N4 O2 S2`	`C14 H14 N4 O2 S2`
`Mr`	`334.43`	`334.41`
`Dx,g cm-3`	`1.445`	`1.445`
`Z`	`4`	`4`
`Mu (mm-1)`	`0.358`	`0.358`
`F000`	`696.0`	`696.0`
`F000'`	`697.22`
`h,k,lmax`	`11,11,26`	`11,11,24`
`Nref`	`1808( 3516)`	`2955`
`Tmin,Tmax`	`0.867,0.898`	`0.867,0.898`
`Tmin'`	`0.867`

Correction method= 'MULTI-SCAN'

Data completeness= 1.63( 0.84) Theta(max)= 27.44

R(reflections)= 0.0310( 2791) wR2(reflections)= 0.0747( 2955)

S = 1.038 Npar= 255

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 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
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97       
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT350_ALERT_3_C Short   C-H Bond (0.96A)   C25    -   H25    ...       0.83 Ang.  
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2       
              C5 H5 N                                                           
Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           27.44
           From the CIF: _reflns_number_total               2955
           From the CIF: _diffrn_reflns_limit_ max hkl   11.   11.   20.
           From the CIF: _diffrn_reflns_limit_ min hkl  -10.  -10.  -24.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   11.   11.   26.
           Calculated minimum hkl  -11.  -11.  -26.
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           27.44
           From the CIF: _reflns_number_total               2955
           Count of symmetry unique reflns         1808
           Completeness (_total/calc)            163.44%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1147
           Fraction of Friedel pairs measured     0.634
           Are heavy atom types Z>Si present        yes
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   5 ALERT level C = Check and explain
   2 ALERT level G = General alerts; check

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   2 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 00tam017 - ellipsoid plot

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