High efficiency green OLEDs based on homoleptic iridium complexes with steric phenylpyridazine ligands.
Tong, Bihai; Wang, Han; Chen, Man; Zhou, Shixiong; Hu, Yuanyuan; Zhang, Qianfeng; He, Gufeng; Fu, Lianshe; Shi, Huatian; Jin, Long; Zhou, Huidong; Dalton transactions (Cambridge, England : 2003) 47 (2018) 12243–12252; doi:10.1039/c8dt02781a

data_7047159
_publ_section_title
;
 High efficiency green OLEDs based on homoleptic iridium complexes with
 steric phenylpyridazine ligands.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12243
_journal_page_last               12252
_journal_paper_doi               10.1039/c8dt02781a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C67 H59 Cl2 Ir N6'
_chemical_formula_weight         1211.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-12-20 deposited with the CCDC.
2018-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.3890(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1336(16)
_cell_length_b                   16.1293(17)
_cell_length_c                   23.422(2)
_cell_measurement_reflns_used    8076
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.64
_cell_measurement_theta_min      2.32
_cell_volume                     5455.9(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            33065
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.276
_exptl_absorpt_coefficient_mu    2.594
_exptl_absorpt_correction_T_max  0.652
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       block
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.270
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         12479
_refine_ls_number_restraints     756
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0384P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0929
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9028
_reflns_number_total             12479
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02781a2.cif
_cod_data_source_block           p21c
_cod_depositor_comments
'Adding full bibliography for 7047159--7047161.cif.'
_cod_original_cell_volume        5455.9(10)
_cod_database_code               7047159
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.599
_shelx_estimated_absorpt_t_max   0.652
_shelx_res_checksum              67805