Insertion and Substitution Chemistry at the Boron Fourth Position in Charge-Neutral Zwitterionic Tripodal Tris(methimazolyl)borate Ligands
Philip J. Bailey; Nicola L. Bell; Gary S. Nichol; Simon Parsons; Fraser White; Inorganic Chemistry 51 (2012) 3677–3689; doi:10.1021/ic202618p

data_4328664
_publ_contact_author_email       fraser.white@ed.ac.uk
_publ_contact_author_name        'Fraser J. White'
_publ_section_title
;
 Insertion and Substitution Chemistry at the Boron Fourth Position in
 Charge-Neutral Zwitterionic Tripodal Tris(methimazolyl)borate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3677
_journal_page_last               3689
_journal_paper_doi               10.1021/ic202618p
_journal_volume                  51
_journal_year                    2012
_chemical_compound_source        'Nicola Bell'
_chemical_formula_moiety         'C25 H37 B N8 Ru S3, 2(F6 P)'
_chemical_formula_sum            'C25 H37 B F12 N8 P2 Ru S3'
_chemical_formula_weight         947.63
_chemical_name_systematic
; 
 ? 
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omega____ theta____ kappa____ phi______ frames
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  2 omega -122.00  -48.00   1.0000    1.5000
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  3 omega -113.00  -14.00   1.0000    1.5000
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  4 omega -114.00  -14.00   1.0000    1.5000
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  5 omega   96.00  130.00   1.0000    1.5000
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  6 omega   41.00   68.00   1.0000    1.5000
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    -      107.1667  -45.0000 -180.0000 27

  7 omega   39.00   77.00   1.0000    1.5000
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  8 omega   79.00  113.00   1.0000    1.5000
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  9 omega   36.00   77.00   1.0000    1.5000
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omega____ theta____ kappa____ phi______ frames
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 12 omega   81.00  161.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      107.1667   45.0000  120.0000 80

 13 omega   40.00   77.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
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 14 omega   55.00  125.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
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 15 omega   62.00  120.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
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omega____ theta____ kappa____ phi______ frames
    -      107.1667  -45.0000  150.0000 28

 17 omega   38.00  108.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      107.1667 -109.0000   -8.0000 70

 18 omega  109.00  159.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      107.1667  125.0000  120.0000 50

 19 omega   28.00   58.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      107.1667 -107.0000   96.0000 30

 20 omega   35.00  120.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      107.1667 -127.0000  -52.0000 85

 21 omega -119.00   -6.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
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 22 omega -119.00   -6.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.0039  -77.0000    0.0000 113

 23 omega -119.00   -6.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.0039  -77.0000  120.0000 113

 24 omega  -66.00   36.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.0039   37.0000  -90.0000 102

 25 omega   56.00  130.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       40.0039  179.0000   90.0000 74

 26 omega -140.00  -28.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000  -77.0000 -138.0000 112

 27 omega -139.00  -28.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000  -75.0000  -45.0000 111

 28 omega -140.00  -28.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -61.5000  -77.0000  105.0000 112

 29 omega -140.00  -28.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
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 30 omega   80.00  178.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
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 31 omega   33.00  123.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
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 32 omega   46.00  178.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      107.1667   15.0000   30.0000 132

 33 omega   74.00  178.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      107.1667   77.0000 -120.0000 104

 34 omega   74.00  178.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      107.1667   77.0000  120.0000 104

 35 omega   74.00  178.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      107.1667   77.0000  150.0000 104

 36 omega -129.00  -34.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.0039  179.0000  -30.0000 95

 37 omega -129.00  -34.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.0039  179.0000 -150.0000 95

 38 omega -119.00   -6.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.0039  -77.0000  -90.0000 113

 39 omega   14.00  116.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       40.0039   37.0000  -30.0000 102

 40 omega   14.00  116.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       40.0039   37.0000   90.0000 102

 41 omega   74.00  174.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      107.1667   77.0000  -60.0000 100

;
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CrysAlisPro, Oxford Diffraction Ltd.,
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empirical absorption correction using spherical harmonics,
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'calc w=1/[\s^2^(Fo^2^)+(0.0679P)^2^+3.4097P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1080
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_reflns_threshold_expression     >2sigma(I)
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