HTTP/1.1 200 OK Date: Wed, 21 Sep 2005 09:38:21 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: 01src963

Bond precision: C-C = 0.0048 A Wavelength=0.71073

`Cell:`	`a=14.3683(3)`	`b=18.0913(4)`	`c=18.3397(4)`
	`alpha=106.2590(10)`	`beta=109.9200(10)`	`gamma=101.9080(10)`

	`Calculated`	`Reported`
`Volume`	`4055.20(16)`	`4055.20(15)`
`Space group`	`P -1`	`P-1`
`Hall group`	`-P 1`	`?`
`Moiety formula`	`C64 H120 O28 Si8`	`?`
`Sum formula`	`C64 H120 O28 Si8`	`C64 H120 O28 Si8`
`Mr`	`1562.32`	`1562.32`
`Dx,g cm-3`	`1.280`	`1.279`
`Z`	`2`	`2`
`Mu (mm-1)`	`0.207`	`0.207`
`F000`	`1680.0`	`1680.0`
`F000'`	`1682.14`
`h,k,lmax`	`17,21,21`	`17,21,21`
`Nref`	`14326`	`13466`
`Tmin,Tmax`	`0.959,0.959`	`0.960,0.960`
`Tmin'`	`0.959`

Correction method= 'MULTI-SCAN'

Data completeness= Ratio = 0.94 Theta(max)= 25.03

R(reflections)= 0.0495( 8566) wR2(reflections)= 0.1162(13466)

S = 0.975 Npar= 926

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
PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as .      mixed     
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       5.07 Ratio 
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       6.50 Ratio 
Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.94       
PLAT220_ALERT_2_B Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       3.84 Ratio 
PLAT220_ALERT_2_B Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       4.44 Ratio 
Alert level C
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           25.03
           From the CIF: _diffrn_reflns_theta_full          25.03
           From the CIF: _reflns_number_total              13466
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns        14326
           Completeness (_total/calc)             94.00%
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.94       
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT213_ALERT_2_C Atom O25     has ADP max/min Ratio .............       3.40 prolat
PLAT213_ALERT_2_C Atom C40     has ADP max/min Ratio .............       3.30 prolat
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.96 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.60 Ratio 
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C10    -   C11     ..       5.37 su    
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5       
PLAT411_ALERT_2_C Short Inter H...H Contact  H9B    ..  H33A    ..       2.11 Ang.  
   3 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
  10 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   8 ALERT type 2 Indicator that the structure model may be wrong or deficient
   6 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 01src963 - ellipsoid plot

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