HTTP/1.1 200 OK Date: Wed, 16 May 2007 14:17:09 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: 2007src0607

Bond precision: C-C = 0.0061 A Wavelength=0.71073

`Cell:`	`a=11.7560(4)`	`b=15.6189(3)`	`c=18.4464(6)`
	`alpha=90`	`beta=90`	`gamma=90`

	`Calculated`	`Reported`
`Volume`	`3387.05(17)`	`3387.05(17)`
`Space group`	`P 21 21 21`	`P2(1)2(1)2(`
`Hall group`	`P 2ac 2ab`	`?`
`Moiety formula`	`C13 H19 N2 O, F6 P`	`?`
`Sum formula`	`C13 H19 F6 N2 O P`	`C13 H19 F6 N2 O P`
`Mr`	`364.27`	`364.27`
`Dx,g cm-3`	`1.429`	`1.429`
`Z`	`8`	`8`
`Mu (mm-1)`	`0.225`	`0.225`
`F000`	`1504.0`	`1504.0`
`F000'`	`1505.94`
`h,k,lmax`	`15,20,23`	`15,19,23`
`Nref`	`4168( 7479)`	`7443`
`Tmin,Tmax`	`0.963,0.996`	`0.956,0.996`
`Tmin'`	`0.956`

Correction method= AbsCorr=MULTI-SCAN

Data completeness= 1.79(1.00) Theta(max)= 27.120

R(reflections)= 0.0549( 4178) wR2(reflections)= 0.1542( 7443)

S = 1.011 Npar= 437

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 B
PLAT111_ALERT_2_B ADDSYM Detects (Pseudo) Centre of Symmetry .....         86 PerFi
Alert level C
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C10     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for         P1     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for         P2     
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          6      
PLAT353_ALERT_3_C Long    N-H Bond (0.87A)   N1     -   H2N    ...       1.01 Ang. 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C13 H19 N2 O                                                     
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              C13 H19 N2 O                                                     
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          4      
              F6 P                                                             
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           27.12
           From the CIF: _reflns_number_total               7443
           Count of symmetry unique reflns         4168
           Completeness (_total/calc)            178.57%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      3275
           Fraction of Friedel pairs measured     0.786
           Are heavy atom types Z>Si present        yes
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K    
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C1     = .          S      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C14    = .          S      
   1 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   9 ALERT level C = Check and explain
   5 ALERT level G = General alerts; check

   6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 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
   6 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 2007src0607 - ellipsoid plot

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