checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing ....                     Interpreting this report

Datablock: 2009src1065

Bond precision: C-C = 0.0054 A Wavelength=0.71073

`Cell:`	`a=7.9832(6)`	`b=8.8773(7)`	`c=12.1929(10)`
	`alpha=95.866(3)`	`beta=107.215(4)`	`gamma=114.500(4)`
`Temperature:`	`120 K`

	`Calculated`	`Reported`
`Volume`	`725.49(11)`	`725.49(10)`
`Space group`	`P -1`	`P-1`
`Hall group`	`-P 1`	`?`
`Moiety formula`	`C10 H18 N3 O, C2 F3 O2`	`?`
`Sum formula`	`C12 H18 F3 N3 O3`	`C12 H18 F3 N3 O3`
`Mr`	`309.29`	`309.29`
`Dx,g cm-3`	`1.416`	`1.416`
`Z`	`2`	`2`
`Mu (mm-1)`	`0.127`	`0.127`
`F000`	`324.0`	`324.0`
`F000'`	`324.22`
`h,k,lmax`	`10,11,15`	`10,11,15`
`Nref`	`3331`	`3301`
`Tmin,Tmax`	`0.988,0.994`	`0.985,0.994`
`Tmin'`	`0.985`

Correction method= MULTI-SCAN

Data completeness= 0.991 Theta(max)= 27.480

R(reflections)= 0.0792( 2183) wR2(reflections)= 0.1416( 3301)

S = 1.151 Npar= 222

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
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for       C212     
Alert level C
PLAT213_ALERT_2_C Atom F213            has ADP max/min Ratio .....       3.20 prola
PLAT213_ALERT_2_C Atom F12             has ADP max/min Ratio .....       3.20 prola
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C12     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.60      
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          5      
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              C2 F3 O2                                                         
Alert level G
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................      16.00 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......        124      
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......       6.70 Deg. 
              C212 -C11  -C12     1.555   1.555   1.555                        
PLAT793_ALERT_4_G The Model has Chirality at C3      (Verify) ....          S      
PLAT793_ALERT_4_G The Model has Chirality at C7      (Verify) ....          S      
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !
   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   6 ALERT level C = Check and explain
   6 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 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
   4 ALERT type 4 Improvement, methodology, query or suggestion
   1 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 13/08/2009; check.def file version of 12/08/2009

Datablock 2009src1065 - ellipsoid plot

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