A series of red iridium(iii) complexes using flexible dithiocarbamate derivatives as ancillary ligands for highly efficient phosphorescent OLEDs
Lu, Guang-Zhao; Wu, Ruixia; Liu, Liang; Zhou, Liang; Zheng, You-Xuan; Zhang, Wen-Wei; Zuo, Jing-Lin; Zhang, Hongjie; Materials Chemistry Frontiers 3 (2019) 860–; doi:10.1039/C9QM00088G

data_1554634
_publ_section_title
;
 A series of red iridium(iii) complexes using flexible dithiocarbamate
 derivatives as ancillary ligands for highly efficient phosphorescent
 OLEDs
;
_journal_issue                   5
_journal_name_full               'Materials Chemistry Frontiers'
_journal_page_first              860
_journal_paper_doi               10.1039/C9QM00088G
_journal_volume                  3
_journal_year                    2019
_chemical_formula_sum            'C45 H28 F6 Ir N3 S2'
_chemical_formula_weight         981.02
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-03-26 deposited with the CCDC.	2019-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.559(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5226(15)
_cell_length_b                   12.6925(12)
_cell_length_c                   20.610(2)
_cell_measurement_reflns_used    4582
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.12
_cell_measurement_theta_min      2.34
_cell_volume                     4025.3(7)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0292
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22112
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         1.323
_exptl_absorpt_coefficient_mu    3.485
_exptl_absorpt_correction_T_max  0.7248
_exptl_absorpt_correction_T_min  0.5842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.190
_refine_diff_density_max         1.228
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         7096
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0405P)^2^+7.7694P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0813
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6255
_reflns_number_total             7096
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9qm00088g2.cif
_cod_data_source_block           333_a_sq
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1554634
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.488
_shelx_estimated_absorpt_t_max   0.557
_shelx_res_checksum              27646
_shelx_hkl_checksum              53303
_shelx_fab_checksum              48894