checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: s92


Bond precision:
   C-C = 0.0182 A
Wavelength=0.71073



Cell:
a=8.5353(4)
b=9.3386(3)
c=43.444(2)



alpha=90
beta=90
gamma=90


Temperature: 
120 K






Calculated
Reported


Volume
3462.8(3)

3462.9(3)


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


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

Moiety formula
C31 H55 N2, F6 P

?


Sum formula
C31 H55 F6 N2 P

C31 H55 F6 N2 P



Mr
600.74
600.74



Dx,g cm-3
1.152
1.152



Z
4
4



Mu (mm-1)
0.133
0.133



F000
1296.0
1296.0


F000'
1297.11




h,k,lmax
10,11,53
10,11,49


Nref
3918[  6847]
4301        


Tmin,Tmax
0.976,0.987
0.925,0.987


Tmin'
0.923




Correction method= MULTI-SCAN




Data completeness= 1.10/0.63
Theta(max)= 26.030



R(reflections)= 0.0756(  2567)
wR2(reflections)= 0.2279(  4301)


S = 1.028
Npar= 363


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 .......       0.71      
PLAT241_ALERT_2_A Check High      Ueq as Compared to Neighbors for        C21     
PLAT242_ALERT_2_A Check Low       Ueq as Compared to Neighbors for        C20     
PLAT242_ALERT_2_A Check Low       Ueq as Compared to Neighbors for        C29     
Alert level B
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for        C28     
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for        C30     
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C17     
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C27     
PLAT340_ALERT_3_B Low Bond Precision on  C-C Bonds (x 1000) Ang ..         18      
PLAT360_ALERT_2_B Short  C(sp3)-C(sp3) Bond  C21    -   C22    ...       1.26 Ang. 
PLAT360_ALERT_2_B Short  C(sp3)-C(sp3) Bond  C23    -   C24    ...       1.33 Ang. 
PLAT360_ALERT_2_B Short  C(sp3)-C(sp3) Bond  C30    -   C31    ...       1.32 Ang. 
PLAT234_ALERT_4_B Large Hirshfeld Difference C23    --  C24     ..       0.28 Ang. 
PLAT234_ALERT_4_B Large Hirshfeld Difference C29    --  C30     ..       0.27 Ang. 
Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.89 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.68 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C11     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C16     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C18     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C23     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C26     
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        C12     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C24     
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C14    -   C15    ...       1.42 Ang. 
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C15    -   C16    ...       1.42 Ang. 
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C16    -   C17    ...       1.43 Ang. 
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C17    -   C18    ...       1.39 Ang. 
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C18    -   C19    ...       1.43 Ang. 
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C20    -   C21    ...       1.43 Ang. 
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C22    -   C23    ...       1.39 Ang. 
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C25    -   C26    ...       1.37 Ang. 
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C26    -   C27    ...       1.42 Ang. 
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C27    -   C28    ...       1.37 Ang. 
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C28    -   C29    ...       1.38 Ang. 
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C29    -   C30    ...       1.40 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C11    --  C12     ..       0.23 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C13    --  C14     ..       0.19 Ang. 
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of          P1     
PLAT952_ALERT_1_C Reported and Calculated Lmax Values Differ by ..          4      
Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           26.03
           From the CIF: _reflns_number_total               4301
           From the CIF: _diffrn_reflns_limit_ max hkl    7.   11.   40.
           From the CIF: _diffrn_reflns_limit_ min hkl  -10.   -8.  -49.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   10.   11.   53.
           Calculated minimum hkl  -10.  -11.  -53.
REFLT03_ALERT_4_G  WARNING: Large fraction of Friedel related reflns may
                     be needed to determine absolute structure
           From the CIF: _diffrn_reflns_theta_max           26.03
           From the CIF: _reflns_number_total               4301
           Count of symmetry unique reflns         3918
           Completeness (_total/calc)            109.78%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       383
           Fraction of Friedel pairs measured     0.098
           Are heavy atom types Z>Si present        yes
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large..       0.14      
PLAT343_ALERT_2_G Check sp3     Angle Range in Main Residue for ..        C17      
PLAT343_ALERT_2_G Check sp3     Angle Range in Main Residue for ..        C18      
PLAT343_ALERT_2_G Check sp3     Angle Range in Main Residue for ..        C21      
PLAT343_ALERT_2_G Check sp3     Angle Range in Main Residue for ..        C22      
PLAT343_ALERT_2_G Check sp3     Angle Range in Main Residue for ..        C23      
PLAT343_ALERT_2_G Check sp3     Angle Range in Main Residue for ..        C24      
PLAT343_ALERT_2_G Check sp3     Angle Range in Main Residue for ..        C25      
PLAT343_ALERT_2_G Check sp3     Angle Range in Main Residue for ..        C26      
PLAT343_ALERT_2_G Check sp3     Angle Range in Main Residue for ..        C27      
PLAT343_ALERT_2_G Check sp3     Angle Range in Main Residue for ..        C28      
PLAT343_ALERT_2_G Check sp3     Angle Range in Main Residue for ..        C29      
PLAT343_ALERT_2_G Check sp3     Angle Range in Main Residue for ..        C30      
   4 ALERT level A = In general: serious problem
  10 ALERT level B = Potentially serious problem
  26 ALERT level C = Check and explain
  15 ALERT level G = General alerts; check

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  44 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
   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 13/08/2009; check.def file version of 12/08/2009

Datablock s92 - ellipsoid plot





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