HTTP/1.1 200 OK Date: Wed, 21 Sep 2005 14:54:57 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: 01sot120

Bond precision: C-C = 0.0058 A Wavelength=0.71073

`Cell:`	`a=10.973(2)`	`b=12.764(3)`	`c=20.721(4)`
	`alpha=90`	`beta=90`	`gamma=90`

	`Calculated`	`Reported`
`Volume`	`2902.2(10)`	`2902.2(10)`
`Space group`	`P n a 21`	`Pna2(1)`
`Hall group`	`P 2c -2n`	`?`
`Moiety formula`	`C15 H19 F O4`	`?`
`Sum formula`	`C15 H19 F O4`	`C15 H19 F O4`
`Mr`	`282.30`	`282.30`
`Dx,g cm-3`	`1.292`	`1.292`
`Z`	`8`	`8`
`Mu (mm-1)`	`0.101`	`0.101`
`F000`	`1200.0`	`1200.0`
`F000'`	`1200.74`
`h,k,lmax`	`13,15,24`	`13,15,24`
`Nref`	`2630( 5104)`	`5008`
`Tmin,Tmax`	`0.990,0.990`	`0.990,0.990`
`Tmin'`	`0.990`

Correction method= 'MULTI-SCAN'

Data completeness= 1.90( 0.98) Theta(max)= 25.02

R(reflections)= 0.0452( 2794) wR2(reflections)= 0.1305( 5008)

S = 0.882 Npar= 366

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   0.257
            Additional refinement cycles may be required.
PLAT080_ALERT_2_A Maximum Shift/Error ............................       0.26       
Alert level B
PLAT024_ALERT_4_B Merging of Friedel Pairs is STRONGLY Indicated .          !
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for         C5     
PLAT415_ALERT_2_B Short Inter D-H..H-X       H1     ..  H12     ..       1.93 Ang.  
PLAT420_ALERT_2_B D-H Without Acceptor       O1     -   H1     ...          ?       
Alert level C
STRVA01_ALERT_4_C           Flack test results are meaningless.
           From the CIF: _refine_ls_abs_structure_Flack   -0.200
           From the CIF: _refine_ls_abs_structure_Flack_su    1.200
PLAT032_ALERT_4_C Std. Uncertainty in Flack Parameter too High ...       1.20       
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C25    -   C30     ..       5.03 su    
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C3     
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          6       
Alert level G
REFLT03_ALERT_4_G  ALERT: MoKa measured Friedel data cannot be used to
                   determine absolute structure in a light-atom
                   study EXCEPT under VERY special conditions.
                   It is preferred that Friedel data is merged in such cases.
           From the CIF: _diffrn_reflns_theta_max           25.02
           From the CIF: _reflns_number_total               5008
           Count of symmetry unique reflns         2630
           Completeness (_total/calc)            190.42%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2378
           Fraction of Friedel pairs measured     0.904
           Are heavy atom types Z>Si present         no
   2 ALERT level A = In general: serious problem
   4 ALERT level B = Potentially serious problem
   6 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
   7 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
   4 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 01sot120 - ellipsoid plot

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