Synthesis, Structure, and Cyclic Voltammetry of 4,6-Bis(dimesitylboryl)dibenzofuran: Isolation of 4,6-Dilithiobenzofuran and 4,5-Dilithio-9,9-dimethylxanthene as tmeda Adducts
Wang, Huadong; Gabbaï, François P.; Organometallics 24 (2005) 2898–; doi:10.1021/om050165m

data_4075830
_publ_section_title
;
 Synthesis, Structure, and Cyclic Voltammetry of
 4,6-Bis(dimesitylboryl)dibenzofuran:&#x00A0; Isolation of
 4,6-Dilithiobenzofuran and 4,5-Dilithio-9,9-dimethylxanthene as tmeda
 Adducts
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2898
_journal_paper_doi               10.1021/om050165m
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C42 H60 Li4 N6 O2'
_chemical_formula_weight         708.72
_chemical_name_common            4,6-Dilithiodibenzofuran-1.5(tmeda)
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 118.007(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.644(2)
_cell_length_b                   14.450(3)
_cell_length_c                   13.141(3)
_cell_measurement_temperature    110(2)
_cell_volume                     2119.8(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0761
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9469
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.067
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -2(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         5749
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1380
_refine_ls_R_factor_gt           0.0814
_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^)+(0.0300P)^2^+3.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1611
_refine_ls_wR_factor_ref         0.1876
_reflns_number_gt                3132
_reflns_number_total             5749
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050165msi20050214_031217.cif
_cod_data_source_block           cpd1
_cod_original_cell_volume        2119.6(7)
_cod_database_code               4075830