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_4328665
_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         'C31 H38 B N7 Ru S3, 2(F6 P)'
_chemical_formula_sum            'C31 H38 B F12 N7 P2 Ru S3'
_chemical_formula_weight         1006.68
_chemical_name_systematic
; 
 ? 
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CrysAlisPro, Oxford Diffraction Ltd.,
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
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CrysAlisPro, Oxford Diffraction Ltd.,
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_computing_molecular_graphics    Shelxp
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_diffrn_detector_area_resol_mean 10.3147
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  1 omega -104.00  -70.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.1914  -45.0000  171.0000 34

  2 omega -127.00  -34.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.1914  179.0000 -180.0000 93

  3 omega   60.00  100.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       40.1914  179.0000  120.0000 40

  4 omega   40.00   75.00   1.0000    3.2900
omega____ theta____ kappa____ phi______ frames
    -      108.1200  -45.0000  -60.0000 35

  5 omega   51.00  158.00   1.0000    3.2900
omega____ theta____ kappa____ phi______ frames
    -      108.1200   15.0000  -30.0000 107

  6 omega  135.00  161.00   1.0000    3.2900
omega____ theta____ kappa____ phi______ frames
    -      108.1200  125.0000 -180.0000 26

  7 omega   48.00   74.00   1.0000    3.2900
omega____ theta____ kappa____ phi______ frames
    -      108.1200  -45.0000 -180.0000 26

  8 omega   84.00  133.00   1.0000    3.2900
omega____ theta____ kappa____ phi______ frames
    -      108.1200   45.0000   90.0000 49

  9 omega   37.00   73.00   1.0000    3.2900
omega____ theta____ kappa____ phi______ frames
    -      108.1200  -45.0000   -8.0000 36

 10 omega -119.00   -7.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.1914  -77.0000   60.0000 112

 11 omega -119.00   -7.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.1914  -77.0000  -90.0000 112

 12 omega   94.00  178.00   1.0000    3.2900
omega____ theta____ kappa____ phi______ frames
    -      108.1200  125.0000  -30.0000 84

 13 omega   47.00  156.00   1.0000    3.2900
omega____ theta____ kappa____ phi______ frames
    -      108.1200   15.0000 -150.0000 109

 14 omega   33.00   77.00   1.0000    3.2900
omega____ theta____ kappa____ phi______ frames
    -      108.1200  -45.0000 -120.0000 44

 15 omega   58.00  107.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       40.3164  179.0000  -90.0000 49

 16 omega   33.00   58.00   1.0000    3.2900
omega____ theta____ kappa____ phi______ frames
    -      108.1200  -45.0000   60.0000 25

 17 omega   78.00  136.00   1.0000    3.2900
omega____ theta____ kappa____ phi______ frames
    -      108.1200  -77.0000   30.0000 58

 18 omega  128.00  154.00   1.0000    3.2900
omega____ theta____ kappa____ phi______ frames
    -      108.1200   45.0000   30.0000 26
;
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_diffrn_measurement_method       '\w scans'
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_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
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_diffrn_reflns_theta_full        67.68
_diffrn_reflns_theta_max         73.99
_diffrn_reflns_theta_min         3.83
_exptl_absorpt_coefficient_mu    6.525
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83215
_exptl_absorpt_correction_type   multi-scan
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CrysAlisPro, Oxford Diffraction Ltd.,
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(compiled Aug  2 2010,13:00:58)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            red
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_exptl_crystal_F_000             2032
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'vapour diffusion of Et2O into MeCN solution'
_exptl_crystal_size_max          0.171
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_exptl_crystal_size_min          0.105
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     521
_refine_ls_number_reflns         7570
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0362
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_refine_ls_shift/su_mean         0.000
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'calc w=1/[\s^2^(Fo^2^)+(0.0401P)^2^+2.1757P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202618p_si_002_6.cif
_cod_data_source_block           pb0008
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_cod_database_code               4328665