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_1554632
_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            'C39 H32 F6 Ir N3 O0 S2'
_chemical_formula_weight         912.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_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                 97.214(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.026(4)
_cell_length_b                   12.9400(14)
_cell_length_c                   22.386(3)
_cell_measurement_reflns_used    5243
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.90
_cell_measurement_theta_min      2.26
_cell_volume                     7479.4(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0458
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20676
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         1.577
_exptl_absorpt_coefficient_mu    3.744
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_refine_diff_density_max         1.080
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         6595
_refine_ls_number_restraints     330
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0710P)^2^+38.5475P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1376
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4520
_reflns_number_total             6595
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9qm00088g2.cif
_cod_data_source_block           11_a
_cod_original_cell_volume        7479.4(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1554632
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.431
_shelx_estimated_absorpt_t_max   0.493
_shelx_res_checksum              92409
_shelx_hkl_checksum              65274