Reduction of (Formazanate)boron Difluoride Provides Evidence for an N-Heterocyclic B(I) Carbenoid Intermediate.
Chang, Mu-Chieh; Otten, Edwin; Inorganic chemistry 54 (2015) 8656–8664; doi:10.1021/acs.inorgchem.5b01287

data_4346312
_publ_section_title
;
 Reduction of (Formazanate)boron Difluoride Provides Evidence for an
 N-Heterocyclic B(I) Carbenoid Intermediate.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8656
_journal_page_last               8664
_journal_paper_doi               10.1021/acs.inorgchem.5b01287
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C75 H87 B3 N12 Na O6'
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_cell_measurement_reflns_used    9958
_cell_measurement_temperature    100(2)
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_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_limit_l_max       30
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_diffrn_reflns_theta_max         24.756
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_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_description       block
_exptl_crystal_F_000             2780
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_exptl_crystal_size_min          0.04
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.1246
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0442P)^2^+6.4770P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1398
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7523
_reflns_number_total             12418
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b01287_si_002.cif
_cod_data_source_block           mo_molan229_0m
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4346312
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_shelx_res_checksum              22967
_shelx_hkl_checksum              76504