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_4106452
_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         'C64 H110 B2 Li2 O2, C7 H8'
_chemical_formula_sum            'C71 H118 B2 Li2 O2'
_chemical_formula_weight         1039.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.844(5)
_cell_angle_beta                 89.526(7)
_cell_angle_gamma                76.509(5)
_cell_formula_units_Z            1
_cell_length_a                   10.6829(17)
_cell_length_b                   12.2765(17)
_cell_length_c                   13.262(2)
_cell_measurement_reflns_used    3975
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1603.2(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'ORTEP-3 for Windows'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15004
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_description       needle
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         7253
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0780P)^2^+0.0444P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1396
_reflns_number_gt                5246
_reflns_number_total             7253
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja203333j_si_002.cif
_cod_data_source_block           Diborane6-dianion
_cod_database_code               4106452