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_4328662
_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         'C26 H44 B N8 Ru S3, 2(F6 P), C2 H3 N'
_chemical_formula_sum            'C28 H41 B F12 N9 P2 Ru S3'
_chemical_formula_weight         1001.70
_chemical_name_systematic
; 
 ? 
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
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CrysAlisPro, Oxford Diffraction Ltd.,
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CrysAlisPro, Oxford Diffraction Ltd.,
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  1 omega  -11.00   14.00   1.0000   54.5300
omega____ theta____ kappa____ phi______ frames
    -      -10.9551  -38.0000 -120.0000 25

  2 omega  -19.00   68.00   1.0000   54.5300
omega____ theta____ kappa____ phi______ frames
    -       12.1269   77.0000  -90.0000 87

  3 omega   58.00   92.00   1.0000   54.5300
omega____ theta____ kappa____ phi______ frames
    -       12.1269    0.0000 -180.0000 34

  4 omega  -57.00   43.00   1.0000   54.5300
omega____ theta____ kappa____ phi______ frames
    -       12.1269  -77.0000   90.0000 100

  5 omega  -28.00   61.00   1.0000   54.5300
omega____ theta____ kappa____ phi______ frames
    -      -10.9551   38.0000    0.0000 89

  6 omega  -22.00   91.00   1.0000   54.5300
omega____ theta____ kappa____ phi______ frames
    -       12.1269   77.0000   60.0000 113

  7 omega   34.00  102.00   1.0000   54.5300
omega____ theta____ kappa____ phi______ frames
    -       12.1269  179.0000  -30.0000 68

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_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
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_diffrn_reflns_limit_h_min       -22
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_diffrn_reflns_theta_full        27.51
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_exptl_absorpt_coefficient_mu    0.666
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_exptl_absorpt_correction_T_min  0.94323
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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)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_description       block
_exptl_crystal_F_000             2028
_exptl_crystal_recrystallization_method 'vapour diffusion  MeCN/Et2O'
_exptl_crystal_size_max          0.10
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_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.213
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_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
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_refine_ls_number_parameters     481
_refine_ls_number_reflns         11145
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0496P)^2^+6.4900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                9453
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202618p_si_002_3.cif
_cod_data_source_block           pb0006
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4328662