HTTP/1.1 200 OK Date: Wed, 28 Feb 2007 10:43:04 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: 2007jmw0002

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

`Cell:`	`a=10.0118(8)`	`b=4.3353(3)`	`c=16.6170(14)`
	`alpha=90`	`beta=106.290(2)`	`gamma=90`

	`Calculated`	`Reported`
`Volume`	`692.29(9)`	`692.29(9)`
`Space group`	`P 21/c`	`P2(1)/c`
`Hall group`	`-P 2ybc`	`?`
`Moiety formula`	`C7 H6 O3 S`	`?`
`Sum formula`	`C7 H6 O3 S`	`C7 H6 O3 S`
`Mr`	`170.19`	`170.18`
`Dx,g cm-3`	`1.633`	`1.633`
`Z`	`4`	`4`
`Mu (mm-1)`	`0.412`	`0.412`
`F000`	`352.0`	`352.0`
`F000'`	`352.69`
`h,k,lmax`	`11,5,19`	`11,5,19`
`Nref`	`1212`	`4407`
`Tmin,Tmax`	`0.971,0.996`	`0.904,0.996`
`Tmin'`	`0.902`

Correction method= 'MULTI-SCAN'

Data completeness= Ratio = 3.636 Theta(max)= 25.000

R(reflections)= 0.0727( 3616) wR2(reflections)= 0.1854( 4407)

S = 1.094 Npar= 102

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
REFLT03_ALERT_3_A  Reflection count > 15% excess reflns - sys abs data present?
           From the CIF: _diffrn_reflns_theta_max           25.00
           From the CIF: _diffrn_reflns_theta_full          25.00
           From the CIF: _reflns_number_total               4407
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         1212
           Completeness (_total/calc)            363.61%
PLAT021_ALERT_1_A Ratio Unique / Expected Reflections too High ...       3.64      
Alert level B
REFLT01_ALERT_1_B  The number of symmetry-independent reflections cannot
            exceed the total number of reflections measured
            Number of symmetry-independent reflections =   4407
            Total number of reflections                =   4406
Alert level C
PLAT030_ALERT_1_C _diffrn_reflns_number .LE.  _reflns_number_total          ?
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.37      
   2 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   3 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   4 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
   1 ALERT type 3 Indicator that the structure quality may be low
   0 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 14/11/2006; check.def file version of 13/11/2006

Datablock 2007jmw0002 - ellipsoid plot

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