Carborane-Based Optoelectronically Active Organic Molecules: Wide Band Gap Host Materials for Blue Phosphorescence
Kyung-Ryang Wee; Yang-Jin Cho; Soyeong Jeong; Soonnam Kwon; Jong-Dae Lee; Il-Hwan Suh; Sang Ook Kang; Journal of the American Chemical Society 134 (2012) 17982–17990; doi:10.1021/ja3066623

data_4118840
_publ_section_title
;
 Carborane-Based Optoelectronically Active Organic Molecules: Wide Band
 Gap Host Materials for Blue Phosphorescence
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17982
_journal_page_last               17990
_journal_paper_doi               10.1021/ja3066623
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C42 H28 N2'
_chemical_formula_weight         560.66
_chemical_name_common            k080409
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.467(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.4579(15)
_cell_length_b                   12.568(4)
_cell_length_c                   21.459(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1469.3(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9706
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       0.0043(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3610
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0446
_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^)+(0.0461P)^2^+0.2744P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1288
_reflns_number_gt                2022
_reflns_number_total             3610
_reflns_threshold_expression     >2sigma(i)
_cod_data_source_file            ja3066623_si_002.cif
_cod_data_source_block           k080409
_cod_database_code               4118840