Boron-Bridged π-Conjugated Ladders as Efficient Electron-Transporting Emitters
Di Li; Yang Yuan; Hai Bi; Dandan Yao; Xingjia Zhao; Wenjing Tian; Yue Wang; Hongyu Zhang; Inorganic Chemistry 50 (2011) 4825–4831; doi:10.1021/ic102554j

data_4325177
_publ_section_title
;
 Boron-Bridged \p-Conjugated Ladders as Efficient Electron-Transporting
 Emitters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4825
_journal_page_last               4831
_journal_paper_doi               10.1021/ic102554j
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C42 H32 B2 N2 O4 S2'
_chemical_formula_weight         714.44
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.12(3)
_cell_angle_beta                 109.66(3)
_cell_angle_gamma                97.57(3)
_cell_formula_units_Z            1
_cell_length_a                   9.5072(19)
_cell_length_b                   9.7261(19)
_cell_length_c                   10.865(2)
_cell_measurement_temperature    293(2)
_cell_volume                     886.3(4)
_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_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  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8760
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_T_max  0.9700
_exptl_absorpt_correction_T_min  0.9653
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4023
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0769P)^2^+0.1368P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1312
_reflns_number_gt                3293
_reflns_number_total             4023
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102554j_si_002_3.cif
_cod_data_source_block           3
_cod_original_cell_volume        886.3(3)
_cod_database_code               4325177