Boron-Boron σ-Bond Formation by Two-Electron Reduction of a H-Bridged Dimer of Monoborane
Yoshiaki Shoji; Tsukasa Matsuo; Daisuke Hashizume; Matthias J. Gutmann; Hiroyuki Fueno; Kazuyoshi Tanaka; Kohei Tamao; Journal of the American Chemical Society 133 (2011) 11058–11061; doi:10.1021/ja203333j

data_4106453
_publ_section_title
;
 Boron-Boron \s-Bond Formation by Two-Electron Reduction of a H-Bridged
 Dimer of Monoborane
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11058
_journal_page_last               11061
_journal_paper_doi               10.1021/ja203333j
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C56 H93 B2, C12 H30 Li O6, C6 H6'
_chemical_formula_sum            'C74 H129 B2 Li O6'
_chemical_formula_weight         1143.33
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                100.0580(14)
_cell_angle_beta                 96.6371(11)
_cell_angle_gamma                113.400(2)
_cell_formula_units_Z            2
_cell_length_a                   13.328(2)
_cell_length_b                   15.242(3)
_cell_length_c                   19.666(3)
_cell_measurement_reflns_used    9422
_cell_measurement_temperature    100.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3533.7(10)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      100.1
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38386
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_description       prism
_exptl_crystal_F_000             1268.0
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     761
_refine_ls_number_reflns         16031
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0651P)^2^+0.2448P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1326
_reflns_number_gt                11631
_reflns_number_total             16031
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja203333j_si_003.cif
_cod_data_source_block           '__Dtre1'
_cod_original_cell_volume        3534.0(10)
_cod_original_formula_sum        'C74 H129 B2 Li O6 '
_cod_database_code               4106453