HTTP/1.1 200 OK Date: Thu, 02 Aug 2007 15:24:06 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: 2007src0927

Bond precision: C-C = 0.0043 A Wavelength=0.71073

`Cell:`	`a=9.6827(1)`	`b=22.3776(2)`	`c=16.0124(2)`
	`alpha=90`	`beta=91.846(1)`	`gamma=90`

	`Calculated`	`Reported`
`Volume`	`3467.70(6)`	`3467.70(6)`
`Space group`	`P 21`	`P2(1)`
`Hall group`	`P 2yb`	`?`
`Moiety formula`	`C10 H15 Cl3 N5 O P3`	`?`
`Sum formula`	`C10 H15 Cl3 N5 O P3`	`C10 H15 Cl3 N5 O P3`
`Mr`	`420.53`	`420.53`
`Dx,g cm-3`	`1.611`	`1.611`
`Z`	`8`	`8`
`Mu (mm-1)`	`0.812`	`0.812`
`F000`	`1712.0`	`1712.0`
`F000'`	`1718.33`
`h,k,lmax`	`12,29,20`	`12,29,20`
`Nref`	`8174(15938)`	`15188`
`Tmin,Tmax`	`0.943,0.968`	`0.854,0.968`
`Tmin'`	`0.850`

Correction method= AbsCorr=MULTI-SCAN

Data completeness= 1.86(0.95) Theta(max)= 27.500

R(reflections)= 0.0316(14428) wR2(reflections)= 0.0714(15188)

S = 1.034 Npar= 814

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
PLAT035_ALERT_1_A No _chemical_absolute_configuration info given .          ?
Alert level C
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.440
           From the CIF: _refine_ls_abs_structure_Flack_su    0.030
PLAT033_ALERT_2_C Flack Parameter Value Deviates 2 * su from zero.       0.44      
PLAT142_ALERT_4_C su on b - Axis Small or Missing (x 100000) .....         20 Ang. 
PLAT431_ALERT_2_C Short Inter HL..A Contact  Cl2    ..  O4      ..       3.20 Ang. 
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      31.60 Deg. 
              N2   -P2   -P3      1.555   1.555   1.555                        
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      31.36 Deg. 
              N2   -P3   -P2      1.555   1.555   1.555                        
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3      
              C10 H15 Cl3 N5 O P3                                              
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          4      
              C10 H15 Cl3 N5 O P3                                              
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              15188
           Count of symmetry unique reflns         8174
           Completeness (_total/calc)            185.81%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      7014
           Fraction of Friedel pairs measured     0.858
           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 P3     = .          R      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of P4     = .          R      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of P6     = .          S      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of P7     = .          S      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of P9     = .          R      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of P10    = .          R      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of P12    = .          S      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          1      
   1 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   8 ALERT level C = Check and explain
  10 ALERT level G = General alerts; check

   9 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 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
   5 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 23/04/2007; check.def file version of 23/04/2007

Datablock 2007src0927 - ellipsoid plot

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