Substituent effect on the electroluminescence efficiency of amidinate-ligated bis(pyridylphenyl) iridium(III) complexes
Virendra Kumar Rai; Masayoshi Nishiura; Masanori Takimoto; Zhaomin Hou; Journal of Materials Chemistry C 2 (2014) 5317–5326; doi:10.1039/C3TC32553A

data_7233742
_publ_section_title
;
 Substituent effect on the electroluminescence efficiency of
 amidinate-ligated bis(pyridylphenyl) iridium(III) complexes
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              5317
_journal_page_last               5326
_journal_paper_doi               10.1039/C3TC32553A
_journal_volume                  2
_journal_year                    2014
_chemical_formula_moiety         '2 (C35 H35 Ir N4), C7 H8'
_chemical_formula_sum            'C77 H78 Ir2 N8'
_chemical_formula_weight         1499.87
_chemical_name_common            '[(ppy)2Ir(tBuN)(EtN)CPh]'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 97.568(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.359(5)
_cell_length_b                   24.368(11)
_cell_length_c                   23.379(11)
_cell_measurement_reflns_used    436
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     6415(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(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  0.0921
_diffrn_reflns_av_sigmaI/netI    0.1898
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            33602
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    4.196
_exptl_absorpt_correction_T_max  0.6790
_exptl_absorpt_correction_T_min  0.3658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.208
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.801
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         11290
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.805
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0093P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0859
_reflns_number_gt                5601
_reflns_number_total             11290
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1000002.cif
_cod_data_source_block           PCOD1000002
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7233742