HTTP/1.1 200 OK Date: Mon, 26 Sep 2005 13:06:06 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: 01cce002

Bond precision: C-C = 0.0063 A Wavelength=0.71073

`Cell:`	`a=6.9597(14)`	`b=26.611(5)`	`c=12.101(2)`
	`alpha=90`	`beta=105.14(3)`	`gamma=90`

	`Calculated`	`Reported`
`Volume`	`2163.4(8)`	`2163.3(7)`
`Space group`	`P 21/n`	`P2(1)/n`
`Hall group`	`-P 2yn`	`?`
`Moiety formula`	`C22 H28 N4 O2`	`?`
`Sum formula`	`C22 H28 N4 O2`	`C22 H28 N4 O2`
`Mr`	`380.48`	`380.48`
`Dx,g cm-3`	`1.168`	`1.168`
`Z`	`4`	`4`
`Mu (mm-1)`	`0.077`	`0.077`
`F000`	`816.0`	`816.0`
`F000'`	`816.31`
`h,k,lmax`	`7,29,13`	`7,29,13`
`Nref`	`3111`	`3097`
`Tmin,Tmax`	`0.992,0.992`	`0.992,0.992`
`Tmin'`	`0.992`

Correction method= 'MULTI-SCAN'

Data completeness= Ratio = 1.00 Theta(max)= 23.24

R(reflections)= 0.0650( 1640) wR2(reflections)= 0.2106( 3097)

S = 0.941 Npar= 258

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
PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............      23.24 Deg.  
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.64 Ratio 
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       5.05 Ratio 
PLAT242_ALERT_2_A Check Low       Ueq as Compared to Neighbors for        C19     
Alert level B
THETM01_ALERT_3_B  The value of sine(theta_max)/wavelength is less than 0.575
            Calculated sin(theta_max)/wavelength =    0.5552
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C18    -   C19     ..       9.06 su    
Alert level C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.106
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.11       
PLAT031_ALERT_4_C Refined Extinction Parameter within Range ......       2.50 Sigma 
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C18     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C15     
PLAT320_ALERT_2_C Check Hybridisation of  C18    in Main Residue .          ?     
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          6       
PLAT420_ALERT_2_C D-H Without Acceptor       N4     -   H4N    ...          ?       
   4 ALERT level A = In general: serious problem
   2 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
   7 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
   1 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 01cce002 - ellipsoid plot

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