Iridium(III) complexes adopting 1,2-diphenyl-1H-benzoimidazole ligands for highly efficient organic light-emitting diodes with low efficiency roll-off and non-doped feature
Hongtao Cao; Haizhu Sun; Yongming Yin; Xuemei Wen; Guogang Shan; Zhongmin Su; Ronglin Zhong; Wenfa Xie; Peng Li; Dongxia Zhu; Journal of Materials Chemistry C 2 (2014) 2150–2159; doi:10.1039/C3TC32092H

data_7233646
_publ_section_title
;
 Iridium(III) complexes adopting 1,2-diphenyl-1H-benzoimidazole ligands
 for highly efficient organic light-emitting diodes with low efficiency
 roll-off and non-doped feature
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2150
_journal_page_last               2159
_journal_paper_doi               10.1039/C3TC32092H
_journal_volume                  2
_journal_year                    2014
_chemical_formula_moiety         'C49 H45 Ir N8 O3'
_chemical_formula_sum            'C49 H45 Ir N8 O3'
_chemical_formula_weight         985.79
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 132.756(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.303(5)
_cell_length_b                   22.847(5)
_cell_length_c                   19.514(5)
_cell_measurement_reflns_used    22928
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      1.78
_cell_volume                     4355(2)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_sigmaI/netI    0.0677
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22928
_diffrn_reflns_theta_full        25.32
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    3.118
_exptl_absorpt_correction_T_max  0.609
_exptl_absorpt_correction_T_min  0.510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1983
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.916
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.778
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         7896
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.778
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                5540
_reflns_number_total             7896
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            J-Mater-Chem-C-2014-2-2150.cif
_cod_data_source_block           mm
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               7233646