2-(2-Hydroxyphenyl)benzimidazole-Based Four-Coordinate Boron-Containing Materials with Highly Efficient Deep-Blue Photoluminescence and Electroluminescence.
Zhang, Zhenyu; Zhang, Houyu; Jiao, Chuanjun; Ye, Kaiqi; Zhang, Hongyu; Zhang, Jingying; Wang, Yue; Inorganic chemistry 54 (2015) 2652–2659; doi:10.1021/ic502815q

data_4342548
_publ_section_title
;
 2-(2-Hydroxyphenyl)benzimidazole-Based Four-Coordinate Boron-Containing
 Materials with Highly Efficient Deep-Blue Photoluminescence and
 Electroluminescence.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2652
_journal_page_last               2659
_journal_paper_doi               10.1021/ic502815q
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C31 H21 B N2 O'
_chemical_formula_weight         448.31
_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                 107.49(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.564(2)
_cell_length_b                   15.403(3)
_cell_length_c                   15.147(3)
_cell_measurement_reflns_used    17009
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.515
_cell_measurement_theta_min      2.995
_cell_volume                     2350.7(9)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_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  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21749
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.9754
_exptl_absorpt_correction_T_min  0.9576
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colorless
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0605P)^2^+0.2585P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1216
_reflns_number_gt                3949
_reflns_number_total             5291
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502815q_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 4342547--4342548.cif.'
_cod_original_cell_volume        2350.9(8)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4342548