HTTP/1.1 200 OK Date: Fri, 21 Oct 2005 13:25:04 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: 98scw003

Bond precision: C-C = 0.0018 A Wavelength=0.71073

`Cell:`	`a=8.869(2)`	`b=8.915(2)`	`c=9.962(2)`
	`alpha=90`	`beta=110.40(3)`	`gamma=90`

	`Calculated`	`Reported`
`Volume`	`738.3(3)`	`738.3(3)`
`Space group`	`P 21/c`	`P21/c`
`Hall group`	`-P 2ybc`	`?`
`Moiety formula`	`C6 H8 N2 O2 S`	`?`
`Sum formula`	`C6 H8 N2 O2 S`	`C6 H8 N2 O2 S`
`Mr`	`172.21`	`172.21`
`Dx,g cm-3`	`1.549`	`1.549`
`Z`	`4`	`4`
`Mu (mm-1)`	`0.385`	`0.370`
`F000`	`360.0`	`322.0`
`F000'`	`360.64`
`h,k,lmax`	`12,12,14`	`12,11,14`
`Nref`	`2252`	`2135`
`Tmin,Tmax`	`0.929,0.929`	`0.929,0.929`
`Tmin'`	`0.929`

Correction method= 'MULTI-SCAN'

Data completeness= Ratio = 0.95 Theta(max)= 30.51

R(reflections)= 0.0322( 1966) wR2(reflections)= 0.0894( 2135)

S = 1.056 Npar= 132

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 B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.95       
Alert level C
ABSMU01_ALERT_1_C  The ratio of given/expected absorption coefficient lies
               outside the range 0.99 <> 1.01
            Calculated value of mu =     0.385
            Value of mu given      =     0.370
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
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           30.51
           From the CIF: _diffrn_reflns_theta_full          30.51
           From the CIF: _reflns_number_total               2135
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         2252
           Completeness (_total/calc)             94.80%
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT420_ALERT_2_C D-H Without Acceptor       N11    -   H11    ...          ?       
   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   6 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
   2 ALERT type 3 Indicator that the structure quality may be low
   0 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 98scw003 - ellipsoid plot

Download CIF editor (enCIFer) from the CCDC
Test a new CIF entry