HTTP/1.1 200 OK Date: Tue, 27 Sep 2005 11:44:09 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: 02sot029

Bond precision: C-C = 0.0067 A Wavelength=0.71073

`Cell:`	`a=16.1973(5)`	`b=9.3378(2)`	`c=34.0104(12)`
	`alpha=90`	`beta=90`	`gamma=90`

	`Calculated`	`Reported`
`Volume`	`5144.0(3)`	`5144.0(3)`
`Space group`	`P b c a`	`Pbca`
`Hall group`	`-P 2ac 2ab`	`?`
`Moiety formula`	`C22 H27 N5 O2, F6 P, 2(H2 O)`	`?`
`Sum formula`	`C22 H31 F6 N5 O4 P`	`C22 H31 F6 N5 O4 P`
`Mr`	`574.49`	`574.49`
`Dx,g cm-3`	`1.484`	`1.484`
`Z`	`8`	`8`
`Mu (mm-1)`	`0.190`	`0.190`
`F000`	`2392.0`	`2392.0`
`F000'`	`2394.38`
`h,k,lmax`	`19,11,40`	`19,11,40`
`Nref`	`4537`	`4519`
`Tmin,Tmax`	`0.981,0.996`	`0.981,0.996`
`Tmin'`	`0.981`

Correction method= 'MULTISCANS'

Data completeness= Ratio = 1.00 Theta(max)= 25.03

R(reflections)= 0.0651( 2080) wR2(reflections)= 0.1760( 4519)

S = 0.927 Npar= 361

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  Test not performed as the _exptl_absorpt_correction_type
            has not been identified. See test ABSTY_01.
ABSTY01_ALERT_1_A  The absorption correction should be one of the following
            *  none
            *  analytical
            *  integration
            *  numerical
            *  gaussian
            *  empirical
            *  psi-scan
            *  multi-scan
            *  refdelf
            *  sphere
            *  cylinder
PLAT223_ALERT_4_A Large Solvent/Anion  H     Ueq(max)/Ueq(min) ...      10.00 Ratio 
PLAT735_ALERT_1_A D-H     Calc     0.91(9), Rep  0.9000(10) ......       9.90 su-Rat
              O2W  -H3W     1.555   1.555                                       
PLAT735_ALERT_1_A D-H     Calc    0.90(10), Rep  0.9000(13) ......       9.90 su-Rat
              O1W  -H2W     1.555   1.555                                       
PLAT735_ALERT_1_A D-H     Calc     0.90(3), Rep  0.9000(12) ......       9.90 su-Rat
              O2W  -H4W     1.555   1.555                                       
Alert level B
RINTA01_ALERT_3_B  The value of Rint is greater than 0.15
            Rint given   0.156
PLAT020_ALERT_3_B The value of Rint is greater than 0.10 .........       0.16       
PLAT417_ALERT_2_B Short Inter D-H..H-D       H1W    ..  H5A     ..       2.08 Ang.  
Alert level C
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         46 Perc. 
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.76 Ratio 
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for         P1     
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7       
PLAT417_ALERT_2_C Short Inter D-H..H-D       H2W    ..  H5A     ..       2.11 Ang.  
PLAT420_ALERT_2_C D-H Without Acceptor       N2     -   H2     ...          ?       
PLAT420_ALERT_2_C D-H Without Acceptor       N4     -   H4     ...          ?       
PLAT736_ALERT_1_C H...A   Calc     1.85(3), Rep   1.851(12) ......       2.50 su-Rat
              H4W  -F4      1.555   8.665                                       
   6 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
   9 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 ALERT type 2 Indicator that the structure model may be wrong or deficient
   5 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 02sot029 - ellipsoid plot

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