HTTP/1.1 200 OK Date: Tue, 27 Sep 2005 13:20:59 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: 04src0794

Bond precision: C-C = 0.0086 A Wavelength=0.71073

`Cell:`	`a=13.648(3)`	`b=17.348(3)`	`c=33.734(8)`
	`alpha=90`	`beta=90`	`gamma=90`

	`Calculated`	`Reported`
`Volume`	`7987(3)`	`7987(3)`
`Space group`	`P 21 21 21`	`P2(1)2(1)2(`
`Hall group`	`P 2ac 2ab`	`?`
`Moiety formula`	`C11 H23 Cl2 N4 O6 P3`	`?`
`Sum formula`	`C11 H23 Cl2 N4 O6 P3`	`C11 H23 Cl2 N4 O6 P3`
`Mr`	`471.14`	`471.14`
`Dx,g cm-3`	`1.567`	`1.567`
`Z`	`16`	`16`
`Mu (mm-1)`	`0.601`	`0.601`
`F000`	`3904.0`	`3904.0`
`F000'`	`3915.08`
`h,k,lmax`	`17,22,43`	`17,22,43`
`Nref`	`10013(18369)`	`18198`
`Tmin,Tmax`	`0.917,0.994`	`0.786,0.994`
`Tmin'`	`0.777`

Correction method= 'MULTI-SCAN'

Data completeness= 1.82( 0.99) Theta(max)= 27.50

R(reflections)= 0.0613(12541) wR2(reflections)= 0.1362(18198)

S = 1.015 Npar= 955

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
PLAT031_ALERT_4_A Refined Extinction Parameter within Range ......       0.83 Sigma 
PLAT035_ALERT_1_A No _chemical_absolute_configuration info given .          ?
PLAT213_ALERT_2_A Atom C12     has ADP max/min Ratio .............       8.10 prolat
PLAT213_ALERT_2_A Atom C13     has ADP max/min Ratio .............       6.20 prolat
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       8.55 Ratio 
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...      10.00 Ratio 
PLAT241_ALERT_2_A Check High      Ueq as Compared to Neighbors for        C13     
Alert level B
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for        C12     
Alert level C
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.390
           From the CIF: _refine_ls_abs_structure_Flack_su    0.060
PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero .......       0.39       
PLAT213_ALERT_2_C Atom O7      has ADP max/min Ratio .............       3.10 prolat
PLAT213_ALERT_2_C Atom C14     has ADP max/min Ratio .............       3.40 prolat
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       3.35 Ratio 
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         N5     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         P4     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         O7     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N8     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C14     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.24       
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          9       
PLAT352_ALERT_3_C Short   N-H Bond (0.87A)   N8     -   H8N    ...       0.76 Ang.  
PLAT352_ALERT_3_C Short   N-H Bond (0.87A)   N12    -   H12N   ...       0.75 Ang.  
PLAT352_ALERT_3_C Short   N-H Bond (0.87A)   N16    -   H16N   ...       0.70 Ang.  
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C13    -   C14    ...       1.43 Ang.  
Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           27.50
           From the CIF: _reflns_number_total              18198
           Count of symmetry unique reflns        10013
           Completeness (_total/calc)            181.74%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      8185
           Fraction of Friedel pairs measured     0.817
           Are heavy atom types Z>Si present        yes
   7 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
  16 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
  16 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
   3 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 04src0794 - ellipsoid plot

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