Syntheses and photophysical properties of new iminopyrrolyl boron complexes and their application in efficient single-layer non-doped OLEDs prepared by spin coating.
Suresh, D.; Gomes, Clara S. B.; Gomes, Pedro T.; Di Paolo, Roberto E.; Maçanita, António L; Calhorda, Maria José; Charas, Ana; Morgado, Jorge; Teresa Duarte, M.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 8502–8505; doi:10.1039/c2dt30487b

data_7019485
_publ_section_title
;
 Syntheses and photophysical properties of new iminopyrrolyl boron
 complexes and their application in efficient single-layer non-doped OLEDs
 prepared by spin coating.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8502
_journal_page_last               8505
_journal_paper_doi               10.1039/c2dt30487b
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C40 H32 B2 N4, 2(C H2 Cl2)'
_chemical_formula_sum            'C42 H36 B2 Cl4 N4'
_chemical_formula_weight         760.17
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 95.809(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.1967(3)
_cell_length_b                   11.7901(4)
_cell_length_c                   19.9616(6)
_cell_measurement_reflns_used    6339
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.15
_cell_measurement_theta_min      2.05
_cell_volume                     1919.18(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP
_computing_publication_material  enCIFer
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21705
_diffrn_reflns_theta_full        25.75
_diffrn_reflns_theta_max         25.75
_diffrn_reflns_theta_min         2.60
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.345
_exptl_absorpt_correction_T_max  0.9036
_exptl_absorpt_correction_T_min  0.8198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3654
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0581P)^2^+1.3605P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1340
_reflns_number_gt                2828
_reflns_number_total             3654
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2dt30487b.txt
_cod_data_source_block           compound-5
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7019485