checkCIF/PLATON report (basic structural check)

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

Datablock: 04src0030

Bond precision: C-C = 0.0170 A Wavelength=0.71073

`Cell:`	`a=11.6977(16)`	`b=25.703(4)`	`c=12.3678(16)`
	`alpha=90`	`beta=92.124(8)`	`gamma=90`
`Temperature:`	`120 K`

	`Calculated`	`Reported`
`Volume`	`3716.0(9)`	`3716.0(9)`
`Space group`	`P 21/n`	`P2(1)/n`
`Hall group`	`-P 2yn`	`-P 2yn`
`Moiety formula`	`C34 H26 Cl2 F10 N2 O2 Ti, C H2 Cl2`	`C34 H26 Cl2 F10 N2 O2 Ti, C H2 Cl2`
`Sum formula`	`C35 H28 Cl4 F10 N2 O2 Ti`	`C35 H28 Cl4 F10 N2 O2 Ti`
`Mr`	`888.26`	`888.29`
`Dx,g cm-3`	`1.588`	`1.588`
`Z`	`4`	`4`
`Mu (mm-1)`	`0.604`	`0.604`
`F000`	`1792.0`	`1792.0`
`F000'`	`1796.58`
`h,k,lmax`	`14,32,15`	`14,32,14`
`Nref`	`8164`	`6463`
`Tmin,Tmax`	`0.930,0.994`	`0.910,1.000`
`Tmin'`	`0.908`

Correction method= MULTI-SCAN

Data completeness= 0.792 Theta(max)= 27.060

R(reflections)= 0.1280( 2412) wR2(reflections)= 0.2582( 6463)

S = 1.038 Npar= 494

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
REFLT03_ALERT_3_A  Reflection count < 85% complete (theta max?)
           From the CIF: _diffrn_reflns_theta_max           27.06
           From the CIF: _diffrn_reflns_theta_full          27.06
           From the CIF: _reflns_number_total               6463
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         8164
           Completeness (_total/calc)             79.16%
RINTA01_ALERT_3_A  The value of Rint is greater than 0.25
            Rint given   0.260
PLAT020_ALERT_3_A The value of Rint is greater than 0.12 .........       0.26      
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low ....       0.79      
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.79      
Alert level B
PLAT026_ALERT_3_B Ratio Observed / Unique Reflections too Low ....         37 Perc.
PLAT341_ALERT_3_B Low Bond Precision on  C-C Bonds (x 1000) Ang ..         17      
Alert level C
RFACG01_ALERT_3_C  The value of the R factor is > 0.10
            R factor given   0.128
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.258
PLAT082_ALERT_2_C High R1 Value ..................................       0.13      
PLAT084_ALERT_2_C High R2 Value ..................................       0.26      
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.57 Ratio
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C20     
PLAT431_ALERT_2_C Short Inter HL..A Contact  Cl1    ..  F5      ..       3.01 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  Cl1    ..  C17     ..       3.18 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference F4     --  C16     ..       0.18 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference F10    --  C34     ..       0.17 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference N1     --  C11     ..       0.15 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C3     --  C4      ..       0.18 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C9     --  C10     ..       0.20 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C20    --  C21     ..       0.17 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C33    --  C34     ..       0.16 Ang. 
Alert level G
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.      10.54      
PLAT128_ALERT_4_G Non-standard setting of Space-group P21/c   ....      P21/n      
   5 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
  15 ALERT level C = Check and explain
   2 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   6 ALERT type 2 Indicator that the structure model may be wrong or deficient
  10 ALERT type 3 Indicator that the structure quality may be low
   8 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 13/08/2009; check.def file version of 12/08/2009

Datablock 04src0030 - ellipsoid plot

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