HTTP/1.1 200 OK Date: Fri, 23 Sep 2005 10:55:51 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: 01sot097

Bond precision: C-C = 0.0089 A Wavelength=0.71073

`Cell:`	`a=14.6339(3)`	`b=7.7463(1)`	`c=35.8752(7)`
	`alpha=90`	`beta=91.066(3)`	`gamma=90`

	`Calculated`	`Reported`
`Volume`	`4066.06(13)`	`4066.06(13)`
`Space group`	`C 2/c`	`C2/c`
`Hall group`	`-C 2yc`	`?`
`Moiety formula`	`C20 H31 N O3 Si`	`?`
`Sum formula`	`C20 H31 N O3 Si`	`C20 H31 N O3 Si`
`Mr`	`361.55`	`361.55`
`Dx,g cm-3`	`1.181`	`1.181`
`Z`	`8`	`8`
`Mu (mm-1)`	`0.133`	`0.133`
`F000`	`1568.0`	`1568.0`
`F000'`	`1569.27`
`h,k,lmax`	`17,9,42`	`17,8,42`
`Nref`	`3598`	`3107`
`Tmin,Tmax`	`0.989,0.992`	`0.980,0.992`
`Tmin'`	`0.980`

Correction method= 'MULTI-SCAN'

Data completeness= Ratio = 0.86 Theta(max)= 25.02

R(reflections)= 0.0824( 1445) wR2(reflections)= 0.2539( 3107)

S = 0.968 Npar= 227

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
SHFSU01_ALERT_2_A  The absolute value of parameter shift to su ratio > 0.20
            Absolute value of the parameter shift to su ratio given   0.480
            Additional refinement cycles may be required.
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.86       
PLAT031_ALERT_4_A Refined Extinction Parameter within Range ......       0.00 Sigma 
PLAT080_ALERT_2_A Maximum Shift/Error ............................       0.48       
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       8.27 Ratio 
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       8.92 Ratio 
Alert level B
REFLT03_ALERT_3_B  Reflection count < 90% complete (theta max?)
           From the CIF: _diffrn_reflns_theta_max           25.02
           From the CIF: _diffrn_reflns_theta_full          25.02
           From the CIF: _reflns_number_total               3107
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         3598
           Completeness (_total/calc)             86.35%
PLAT022_ALERT_3_B Ratio Unique / Expected Reflections too Low ....       0.86       
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C12     
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C18     
PLAT430_ALERT_2_B Short Inter D...A Contact  O3     ..  N1      ..       2.80 Ang.  
Alert level C
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.254
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.103
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.10       
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         47 Perc. 
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT213_ALERT_2_C Atom C14     has ADP max/min Ratio .............       3.20 prolat
PLAT213_ALERT_2_C Atom C19     has ADP max/min Ratio .............       3.40 prolat
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          9       
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C12    -   C14    ...       1.35 Ang.  
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1       
              C20 H31 N O3 Si                                                   
   6 ALERT level A = In general: serious problem
   5 ALERT level B = Potentially serious problem
  10 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   9 ALERT type 2 Indicator that the structure model may be wrong or deficient
   9 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 01sot097 - ellipsoid plot

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