checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: s92


Bond precision:
   C-C = 0.0121 A
Wavelength=0.71073



Cell:
a=8.5458(4)
b=9.3820(5)
c=38.281(2)



alpha=90
beta=90
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
3069.2(3)

3069.3(3)


Space group
P 21 21 21 
P2(1)2(1)2(


Hall group
P 2ac 2ab  
P 2ac 2ab  

Moiety formula
C27 H39 N2, F6 P

?


Sum formula
C27 H39 F6 N2 P

C27 H39 F6 N2 P



Mr
536.57
536.57



Dx,g cm-3
1.161
1.161



Z
4
4



Mu (mm-1)
0.142
0.143



F000
1136.0
1136.0


F000'
1137.07




h,k,lmax
11,12,49
10,11,49


Nref
4003[  7026]
6241        


Tmin,Tmax
0.942,0.989
0.919,0.989


Tmin'
0.918




Correction method= MULTI-SCAN




Data completeness= 1.56/0.89
Theta(max)= 27.470



R(reflections)= 0.0910(  3316)
wR2(reflections)= 0.2897(  6241)


S = 1.046
Npar= 327


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
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.93      
PLAT241_ALERT_2_A Check High      Ueq as Compared to Neighbors for        C19     
PLAT241_ALERT_2_A Check High      Ueq as Compared to Neighbors for        C26     
PLAT242_ALERT_2_A Check Low       Ueq as Compared to Neighbors for        C18     
Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.25 Ratio
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C25     
PLAT340_ALERT_3_B Low Bond Precision on  C-C Bonds (x 1000) Ang ..         12      
PLAT234_ALERT_4_B Large Hirshfeld Difference C26    --  C27     ..       0.25 Ang. 
Alert level C
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.290
PLAT084_ALERT_2_C High R2 Value ..................................       0.29      
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.85 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C25    --  C26     ..       6.45 su   
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C9     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C24     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C10     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C23     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.04      
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C13    -   C14    ...       1.41 Ang. 
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C15    -   C16    ...       1.38 Ang. 
PLAT362_ALERT_2_C Short  C(sp3)-C(sp2) Bond  C26    -   C27    ...       1.36 Ang. 
PLAT368_ALERT_2_C Short  C(sp2)-C(sp2) Bond  C19    -   C20    ...       1.21 Ang. 
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of          P1     
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           27.47
           From the CIF: _reflns_number_total               6241
           Count of symmetry unique reflns         4003
           Completeness (_total/calc)            155.91%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2238
           Fraction of Friedel pairs measured     0.559
           Are heavy atom types Z>Si present        yes
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large..       0.18      
   4 ALERT level A = In general: serious problem
   4 ALERT level B = Potentially serious problem
  14 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
  17 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
   3 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 s92 - ellipsoid plot





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