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_4075832
_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            'C55 H58 B2 O'
_chemical_formula_weight         756.63
_chemical_name_common            4,6-bis(dimesitylboryl)dibenzofuran
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 114.29(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.976(3)
_cell_length_b                   18.738(4)
_cell_length_c                   16.169(3)
_cell_measurement_temperature    293(2)
_cell_volume                     4411.8(18)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20177
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         6854
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0871
_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^)+(0.0200P)^2^+16.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1720
_refine_ls_wR_factor_ref         0.2086
_reflns_number_gt                4643
_reflns_number_total             6854
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050165msi20050214_031300.cif
_cod_data_source_block           cpd3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4411.7(15)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4075832