checkCIF/PLATON report (basic structural check)

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

Datablock: 2009src0344

Bond precision: C-C = 0.0076 A Wavelength=0.71073

`Cell:`	`a=9.0871(3)`	`b=7.3467(2)`	`c=21.0204(6)`
	`alpha=90`	`beta=101.787(1)`	`gamma=90`
`Temperature:`	`120 K`

	`Calculated`	`Reported`
`Volume`	`1373.74(7)`	`1373.73(7)`
`Space group`	`P 21/c`	`P21/c`
`Hall group`	`-P 2ybc`	`?`
`Moiety formula`	`C9 H9 Cl3 F3 N O Si`	`?`
`Sum formula`	`C9 H9 Cl3 F3 N O Si`	`C9 H9 Cl3 F3 N O Si`
`Mr`	`338.61`	`338.61`
`Dx,g cm-3`	`1.637`	`1.637`
`Z`	`4`	`4`
`Mu (mm-1)`	`0.774`	`0.774`
`F000`	`680.0`	`680.0`
`F000'`	`682.44`
`h,k,lmax`	`11,9,27`	`11,9,27`
`Nref`	`3154`	`3152`
`Tmin,Tmax`	`0.778,0.940`	`0.763,0.941`
`Tmin'`	`0.751`

Correction method= MULTI-SCAN

Data completeness= 0.999 Theta(max)= 27.480

R(reflections)= 0.0947( 2466) wR2(reflections)= 0.2635( 3152)

S = 1.070 Npar= 202

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
PLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) .......          3      
Alert level C
DIFMX01_ALERT_2_C  The maximum difference density is > 0.1*ZMAX*0.75
            _refine_diff_density_max given =      1.677
            Test value =      1.275
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.264
PLAT084_ALERT_2_C High R2 Value ..................................       0.26      
PLAT097_ALERT_2_C Maximum (Positive) Residual Density ............       1.68 eA-3 
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          8      
PLAT432_ALERT_2_C Short Inter X...Y Contact  F8A    ..  C2      ..       2.95 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  C4     ..  Cl1B    ..       3.21 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C3     --  C8      ..       0.15 Ang. 
Alert level G
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT unusually Large.       6.05      
PLAT301_ALERT_3_G Note Main Residue  Disorder ....................      31.00 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          1      
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      19.30 Deg. 
              SI1  -C7   -SI1B    1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      40.60 Deg. 
              F8E  -C8   -F8B     1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      42.20 Deg. 
              F8A  -C8   -F8D     1.555   1.555   1.555                        
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ......      18.80 Deg. 
              SI1  -O6   -SI1B    1.555   1.555   1.555                        
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
   9 ALERT level C = Check and explain
   8 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   7 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 ALERT type 3 Indicator that the structure quality may be low
   5 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 25/02/2009; check.def file version of 25/02/2009

Datablock 2009src0344 - ellipsoid plot

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