Highly Emissive Organic Solids Containing 2,5-Diboryl-1,4-phenylene Unit
Cui-Hua Zhao; Atsushi Wakamiya; Yuko Inukai; Shigehiro Yamaguchi; Journal of the American Chemical Society 128 (2006) 15934–15935; doi:10.1021/ja0637550

data_4111187
_publ_contact_author_address
;
    Department of Chemistry, Graduate School of Science, Nagoya University
    and SORST, Japan Science and Technology
    Furo, Chikusa, Nagoya 464-8602, Japan
;
_publ_contact_author_email       ' yamaguchi@chem.nagoya-u.ac.jp'
_publ_contact_author_fax         ' +81-52-789-2291 '
_publ_contact_author_name        ' Shigehiro Yamaguchi '
_publ_contact_author_phone       ' +81-52-789-5947 '
_publ_section_title
;
 Highly Emissive Organic Solids Containing 2,5-Diboryl-1,4-phenylene Unit
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15934
_journal_page_last               15935
_journal_paper_doi               10.1021/ja0637550
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C83 H75 B2 Cl3 N2'
_chemical_formula_weight         1228.42
_chemical_melting_point_gt       573
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                90.0000
_cell_angle_beta                 113.2470(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   38.958(6)
_cell_length_b                   10.1794(14)
_cell_length_c                   18.833(3)
_cell_measurement_reflns_used    6938
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0494
_cell_volume                     6862.2(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22531
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_T_max  0.9911
_exptl_absorpt_correction_T_min  0.9649
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_description       plate
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         6033
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0614
_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^)+(0.0750P)^2^+8.4054P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1496
_refine_ls_wR_factor_ref         0.1600
_reflns_number_gt                4981
_reflns_number_total             6033
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0637550si20060529_012258.cif
_cod_data_source_block           zch-129
_cod_original_cell_volume        6862.2(17)
_cod_database_code               4111187