HTTP/1.1 200 OK Date: Wed, 21 Sep 2005 14:38:58 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: 01sot119

Bond precision: C-C = 0.0057 A Wavelength=0.71073

`Cell:`	`a=15.094(2)`	`b=9.0070(12)`	`c=10.3253(16)`
	`alpha=90`	`beta=90`	`gamma=90`

	`Calculated`	`Reported`
`Volume`	`1403.7(3)`	`1403.7(4)`
`Space group`	`C m c 21`	`Cmc2(1)`
`Hall group`	`C 2c -2`	`?`
`Moiety formula`	`C4 H12 N, 2(C4 H5 N), Cl`	`?`
`Sum formula`	`C12 H22 Cl N3`	`C6 H11 CL0.50 N1.50`
`Mr`	`243.78`	`121.89`
`Dx,g cm-3`	`1.153`	`1.154`
`Z`	`4`	`8`
`Mu (mm-1)`	`0.253`	`0.253`
`F000`	`528.0`	`528.0`
`F000'`	`528.72`
`h,k,lmax`	`19,11,13`	`19,11,13`
`Nref`	`887( 1677)`	`1465`
`Tmin,Tmax`	`0.941,0.990`	`0.942,0.990`
`Tmin'`	`0.941`

Correction method= 'MULTI-SCAN'

Data completeness= 1.65( 0.87) Theta(max)= 27.49

R(reflections)= 0.0617( 1092) wR2(reflections)= 0.1558( 1465)

S = 1.056 Npar= 90

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 B
PLAT031_ALERT_4_B Refined Extinction Parameter within Range ......       1.33 Sigma 
PLAT412_ALERT_2_B Short Intra XH3 .. XHn     H6B    ..  H7B     ..       1.77 Ang.  
Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98       
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio 
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N2     
PLAT301_ALERT_3_C Main Residue  Disorder .........................       8.00 Perc. 
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          6       
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      42.20 Deg.  
              C7   -N2   -C7      4.555   1.555   1.555                         
Alert level G
FORMU01_ALERT_2_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
            Atom count from _chemical_formula_sum:C6 H11 Cl0.5 N1.5
            Atom count from the _atom_site data:  C6 H11.5 Cl0.5 N1.5
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G ALERT: Large difference may be due to a
            symmetry error - see SYMMG tests
           From the CIF: _cell_formula_units_Z    8
           From the CIF: _chemical_formula_sum  C6 H11 Cl0.50 N1.50
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         48.00     48.00    0.00
           H         88.00     92.00   -4.00
           Cl         4.00      4.00    0.00
           N         12.00     12.00    0.00
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               1465
           Count of symmetry unique reflns          887
           Completeness (_total/calc)            165.16%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       578
           Fraction of Friedel pairs measured     0.652
           Are heavy atom types Z>Si present        yes
   0 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
   9 ALERT level C = Check and explain
   4 ALERT level G = General alerts; check

   6 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
   3 ALERT type 3 Indicator that the structure quality may be low
   2 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 01sot119 - ellipsoid plot

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