HTTP/1.1 200 OK Date: Mon, 26 Sep 2005 13:41:20 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: 02sot126

Bond precision: C-C = 0.0140 A Wavelength=0.71073

`Cell:`	`a=18.9979(13)`	`b=22.1130(11)`	`c=17.9782(10)`
	`alpha=90`	`beta=91.571(2)`	`gamma=90`

	`Calculated`	`Reported`
`Volume`	`7549.8(8)`	`7549.8(8)`
`Space group`	`P 21/c`	`P2(1)/c`
`Hall group`	`-P 2ybc`	`?`
`Moiety formula`	`C16 H36 N, C20 H12 N6 O10, F`	`?`
`Sum formula`	`C36 H48 F N7 O10`	`C36 H48 F N7 O10`
`Mr`	`757.81`	`757.81`
`Dx,g cm-3`	`1.333`	`1.333`
`Z`	`8`	`8`
`Mu (mm-1)`	`0.101`	`0.101`
`F000`	`3216.0`	`3216.0`
`F000'`	`3217.67`
`h,k,lmax`	`21,24,19`	`20,24,19`
`Nref`	`10846`	`9304`
`Tmin,Tmax`	`0.982,0.995`	`0.980,0.995`
`Tmin'`	`0.980`

Correction method= 'MULTI-SCANS'

Data completeness= Ratio = 0.86 Theta(max)= 23.26

R(reflections)= 0.1121( 4256) wR2(reflections)= 0.3545( 9304)

S = 1.089 Npar= 981

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 ............      23.26 Deg.  
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.86       
PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as .      mixed     
Alert level B
REFLT03_ALERT_3_B  Reflection count < 90% complete (theta max?)
           From the CIF: _diffrn_reflns_theta_max           23.26
           From the CIF: _diffrn_reflns_theta_full          23.26
           From the CIF: _reflns_number_total               9304
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns        10846
           Completeness (_total/calc)             85.78%
RFACR01_ALERT_3_B  The value of the weighted R factor is > 0.35
            Weighted R factor given   0.354
THETM01_ALERT_3_B  The value of sine(theta_max)/wavelength is less than 0.575
            Calculated sin(theta_max)/wavelength =    0.5556
PLAT022_ALERT_3_B Ratio Unique / Expected Reflections too Low ....       0.86       
PLAT230_ALERT_2_B Hirshfeld Test Diff for    O15    -   N9      ..       7.31 su    
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for         N8     
PLAT340_ALERT_3_B Low Bond Precision on C-C bonds (x 1000) Ang ...         14       
Alert level C
REFNR01_ALERT_3_C  Ratio of reflections to parameters is < 10 for a
            centrosymmetric structure
            sine(theta)/lambda                0.5556
            Proportion of unique data used    1.0000
            Ratio reflections to parameters   9.4842
RFACG01_ALERT_3_C  The value of the R factor is > 0.10
            R factor given   0.112
SHFSU01_ALERT_2_C  The absolute value of parameter shift to su ratio > 0.05
            Absolute value of the parameter shift to su ratio given   0.086
            Additional refinement cycles may be required.
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         46 Perc. 
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT080_ALERT_2_C Maximum Shift/Error ............................       0.09       
PLAT082_ALERT_2_C High R1 Value ..................................       0.11       
PLAT084_ALERT_2_C High R2 Value ..................................       0.35       
PLAT088_ALERT_3_C Poor Data / Parameter Ratio ....................       9.48       
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.60 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.20 Ratio 
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C1     -   C6      ..       5.56 su    
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C38    -   C39     ..       5.20 su    
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C63     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C70     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C17     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C30     
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C43    -   C44    ...       1.41 Ang.  
Alert level G
ABSTY01_ALERT_1_G  Extra text has been found in the _exptl_absorpt_correction_type
            field, which should be only a single keyword. A literature
            citation should be included in the _exptl_absorpt_process_details
            field.
   3 ALERT level A = In general: serious problem
   7 ALERT level B = Potentially serious problem
  18 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  14 ALERT type 2 Indicator that the structure model may be wrong or deficient
  12 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 02sot126 - ellipsoid plot

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