A Stable Neutral Diborene Containing a BB Double Bond
Yuzhong Wang; Brandon Quillian; Pingrong Wei; Chaitanya S. Wannere; Yaoming Xie; R. Bruce King; Henry F. Schaefer; Paul V. R. Schleyer; Gregory H. Robinson; Journal of the American Chemical Society 129 (2007) 12412–12413; doi:10.1021/ja075932i

data_4110029
_publ_section_title
;
 A Stable Neutral Diborene Containing a BB Double Bond
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12412
_journal_page_last               12413
_journal_paper_doi               10.1021/ja075932i
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C27 H36 B Br3 N2'
_chemical_formula_weight         639.12
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.6100(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1936(5)
_cell_length_b                   19.8023(9)
_cell_length_c                   14.7695(7)
_cell_measurement_temperature    273(2)
_cell_volume                     2930.4(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36031
_diffrn_reflns_theta_full        26.87
_diffrn_reflns_theta_max         26.87
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    4.147
_exptl_absorpt_correction_T_max  0.7326
_exptl_absorpt_correction_T_min  0.5063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.518
_refine_diff_density_min         -1.074
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         6314
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0635P)^2^+3.1832P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1360
_reflns_number_gt                3818
_reflns_number_total             6314
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja075932isi20070807_123424.cif
_cod_data_source_block           uga550
_cod_database_code               4110029