A Stable Doubly Hydrogen-Bridged Butterfly-Shaped Diborane(4) Compound
Yoshiaki Shoji; Tsukasa Matsuo; Daisuke Hashizume; Hiroyuki Fueno; Kazuyoshi Tanaka; Kohei Tamao; Journal of the American Chemical Society 132 (2010) 8258–8260; doi:10.1021/ja102913g

data_4102571
_publ_section_title
;
 A Stable Doubly Hydrogen-Bridged Butterfly-Shaped Diborane(4) Compound
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8258
_journal_page_last               8260
_journal_paper_doi               10.1021/ja102913g
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C56 H92 B2'
_chemical_formula_sum            'C56 H92 B2'
_chemical_formula_weight         786.92
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 91.7270(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.6307(4)
_cell_length_b                   10.3196(2)
_cell_length_c                   22.3696(4)
_cell_measurement_reflns_used    218965
_cell_measurement_temperature    90
_cell_measurement_theta_max      57.79
_cell_measurement_theta_min      1.88
_cell_volume                     4991.08(16)
_computing_cell_refinement       HKL2000
_computing_data_collection       CrystalClear
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'ORTEP-3 for Windows'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 7.14285
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC-8 with Saturn70 CCD'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            193589
_diffrn_reflns_theta_full        52.16
_diffrn_reflns_theta_max         52.16
_diffrn_reflns_theta_min         1.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.057
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.047
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         28645
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0783P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1357
_reflns_number_gt                19430
_reflns_number_total             28645
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja102913g_si_003.cif
_cod_data_source_block           H-bridged-diborane
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4102571