HTTP/1.1 200 OK Date: Mon, 19 Mar 2007 14:53:54 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: 2007src0259

Bond precision: C-C = 0.0039 A Wavelength=0.71073

`Cell:`	`a=9.7832(2)`	`b=10.0420(2)`	`c=11.5984(2)`
	`alpha=90`	`beta=109.228(1)`	`gamma=90`

	`Calculated`	`Reported`
`Volume`	`1075.90(4)`	`1075.90(4)`
`Space group`	`P 21`	`P2(1)`
`Hall group`	`P 2yb`	`?`
`Moiety formula`	`C18 H25 Cl N5 O2 P3`	`?`
`Sum formula`	`C18 H25 Cl N5 O2 P3`	`C18 H25 Cl N5 O2 P3`
`Mr`	`471.79`	`471.79`
`Dx,g cm-3`	`1.456`	`1.456`
`Z`	`2`	`2`
`Mu (mm-1)`	`0.426`	`0.426`
`F000`	`492.0`	`492.0`
`F000'`	`493.04`
`h,k,lmax`	`12,13,15`	`12,13,15`
`Nref`	`2602( 4922)`	`4883`
`Tmin,Tmax`	`0.903,0.918`	`0.883,0.920`
`Tmin'`	`0.880`

Correction method= 'MULTI-SCAN'

Data completeness= 1.88(0.99) Theta(max)= 27.490

R(reflections)= 0.0340( 4795) wR2(reflections)= 0.1012( 4883)

S = 1.018 Npar= 281

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   0.227
            Additional refinement cycles may be required.
PLAT035_ALERT_1_A No _chemical_absolute_configuration info given .          ?
PLAT080_ALERT_2_A Maximum Shift/Error ............................       0.23      
PLAT213_ALERT_2_A Atom C5      has ADP max/min Ratio .............       6.00 prola
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       9.24 Ratio
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       9.86 Ratio
PLAT773_ALERT_2_A Suspect C-C Bond in CIF:      C4     -C5      ..       1.70 Ang. 
Alert level B
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C5'     
Alert level C
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.510
           From the CIF: _refine_ls_abs_structure_Flack_su    0.060
PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero .......       0.51      
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.34      
PLAT153_ALERT_1_C The su's on the Cell Axes are Equal (x 100000) .         20 Ang. 
PLAT213_ALERT_2_C Atom C4      has ADP max/min Ratio .............       3.30 prola
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       3.32 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C4     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C6     
PLAT301_ALERT_3_C Main Residue  Disorder .........................       3.00 Perc.
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          2      
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      44.30 Deg. 
              C5'  -C4   -C5      1.555   1.555   1.555                        
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      33.54 Deg. 
              N1   -P1   -P2      1.555   1.555   1.555                        
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      33.40 Deg. 
              N1   -P2   -P1      1.555   1.555   1.555                        
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           27.49
           From the CIF: _reflns_number_total               4883
           Count of symmetry unique reflns         2602
           Completeness (_total/calc)            187.66%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2281
           Fraction of Friedel pairs measured     0.877
           Are heavy atom types Z>Si present        yes
PLAT791_ALERT_1_G Confirm the Absolute Configuration of P1     = .          S      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of P2     = .          S      
   7 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
  13 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

   4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  15 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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 14/11/2006; check.def file version of 13/11/2006

Datablock 2007src0259 - ellipsoid plot

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