HTTP/1.1 200 OK Date: Fri, 23 Sep 2005 11:25:40 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: 01sot096

Bond precision: C-C = 0.0031 A Wavelength=0.71073

`Cell:`	`a=11.4829(3)`	`b=14.5419(3)`	`c=15.7595(4)`
	`alpha=90`	`beta=90`	`gamma=90`

	`Calculated`	`Reported`
`Volume`	`2631.57(11)`	`2631.57(11)`
`Space group`	`P 21 21 21`	`P2(1)2(1)2(`
`Hall group`	`P 2ac 2ab`	`?`
`Moiety formula`	`C27 H36 N2 O6 Si`	`?`
`Sum formula`	`C27 H36 N2 O6 Si`	`C27 H36 N2 O6 Si`
`Mr`	`512.67`	`512.67`
`Dx,g cm-3`	`1.294`	`1.294`
`Z`	`4`	`4`
`Mu (mm-1)`	`0.133`	`0.133`
`F000`	`1096.0`	`1096.0`
`F000'`	`1096.83`
`h,k,lmax`	`13,17,18`	`13,17,18`
`Nref`	`2636( 4653)`	`2624`
`Tmin,Tmax`	`0.976,0.987`
`Tmin'`	`0.974`

Correction method= Not given

Data completeness= 1.00( 0.56) Theta(max)= 25.02

R(reflections)= 0.0307( 2328) wR2(reflections)= 0.0738( 2624)

S = 1.005 Npar= 327

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'.
PLAT035_ALERT_1_A No _chemical_absolute_configuration info given .          ?
Alert level C
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.520
           From the CIF: _refine_ls_abs_structure_Flack_su    0.150
PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero .......       0.52       
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.67 Ratio 
Alert level G
REFLT03_ALERT_4_G  WARNING: Large fraction of Friedel related reflns may
                     be needed to determine absolute structure
           From the CIF: _diffrn_reflns_theta_max           25.02
           From the CIF: _reflns_number_total               2624
           Count of symmetry unique reflns         2636
           Completeness (_total/calc)             99.54%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present        yes
   2 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   3 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 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
   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 01sot096 - ellipsoid plot

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