Fast Synthesis of Iridium(III) Complexes Incorporating a Bis(diphenylphorothioyl)amide Ligand for Efficient Pure Green OLEDs.
Liang, Xiao; Zhang, Feng; Yan, Zhi-Ping; Wu, Zheng-Guang; Zheng, Youxuan; Cheng, Gang; Wang, Yi; Zuo, Jing-Lin; Pan, Yi; Che, Chi-Ming; ACS applied materials & interfaces 11 (2019) 7184–7191; doi:10.1021/acsami.8b19318

data_4514543
_publ_section_title
;
 Fast Synthesis of Iridium(III) Complexes Incorporating a
 Bis(diphenylphorothioyl)amide Ligand for Efficient Pure Green OLEDs.
;
_journal_issue                   7
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              7184
_journal_page_last               7191
_journal_paper_doi               10.1021/acsami.8b19318
_journal_volume                  11
_journal_year                    2019
_chemical_formula_sum            'C48 H34 F6 Ir N3 P2 S2'
_chemical_formula_weight         1085.04
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                107.3320(10)
_cell_angle_beta                 95.7310(10)
_cell_angle_gamma                100.0930(10)
_cell_formula_units_Z            16
_cell_length_a                   16.1766(11)
_cell_length_b                   30.685(2)
_cell_length_c                   38.766(3)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.16
_cell_volume                     17846(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_unetI/netI     0.1046
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            135669
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         0.712
_exptl_absorpt_coefficient_mu    3.221
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_description       block
_exptl_crystal_F_000             8576
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_refine_diff_density_max         3.687
_refine_diff_density_min         -1.836
_refine_diff_density_rms         0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4441
_refine_ls_number_reflns         62460
_refine_ls_number_restraints     3900
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1019P)^2^+36.1919P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1538
_refine_ls_wR_factor_ref         0.1931
_reflns_Friedel_coverage         0.000
_reflns_number_gt                44332
_reflns_number_total             62460
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am8b19318_si_002.cif
_cod_data_source_block           mo_20180520ZYX_lx1_0m_a
_cod_database_code               4514543
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.538
_shelx_estimated_absorpt_t_max   0.610
_shelx_res_checksum              71645
_shelx_hkl_checksum              10218