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_4110031
_publ_section_title
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 A Stable Neutral Diborene Containing a BB Double Bond
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_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            'C54 H74 B2 N4'
_chemical_formula_weight         800.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.3979(16)
_cell_length_b                   21.067(3)
_cell_length_c                   39.689(5)
_cell_measurement_temperature    273(2)
_cell_volume                     10366(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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.5066
_diffrn_reflns_av_sigmaI/netI    0.2161
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            112244
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    0.059
_exptl_absorpt_correction_T_max  0.9988
_exptl_absorpt_correction_T_min  0.9798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.026
_exptl_crystal_F_000             3488
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.168
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -10(10)
_refine_ls_extinction_coef       0.00053(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1127
_refine_ls_number_reflns         10042
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.3218
_refine_ls_R_factor_gt           0.0792
_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^)+(0.0485P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1861
_reflns_number_gt                2804
_reflns_number_total             10042
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja075932isi20070807_123509.cif
_cod_data_source_block           j2
_cod_database_code               4110031