Synthesis, Properties, and Light-Emitting Electrochemical Cell (LEEC) Device Fabrication of Cationic Ir(III) Complexes Bearing Electron-Withdrawing Groups on the Cyclometallating Ligands.
Pal, Amlan K.; Cordes, David B.; Slawin, Alexandra M. Z.; Momblona, Cristina; Ortı, Enrique; Samuel, Ifor D. W.; Bolink, Henk J.; Zysman-Colman, Eli; Inorganic chemistry 55 (2016) 10361–10376; doi:10.1021/acs.inorgchem.6b01602

data_4348779
_publ_section_title
;
 Synthesis, Properties, and Light-Emitting Electrochemical Cell (LEEC)
 Device Fabrication of Cationic Ir(III) Complexes Bearing
 Electron-Withdrawing Groups on the Cyclometallating Ligands.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10361
_journal_page_last               10376
_journal_paper_doi               10.1021/acs.inorgchem.6b01602
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C42 H38 F6 Ir N4 O4 S2, F6 P'
_chemical_formula_sum            'C42 H38 F12 Ir N4 O4 P S2'
_chemical_formula_weight         1178.08
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-01-21
_audit_creation_method           'by CrystalStructure 4.1'
_cell_angle_alpha                98.3918(18)
_cell_angle_beta                 97.913(3)
_cell_angle_gamma                105.002(2)
_cell_formula_units_Z            4
_cell_length_a                   13.0691(17)
_cell_length_b                   17.027(2)
_cell_length_c                   27.714(4)
_cell_measurement_reflns_used    8728
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      1.30
_cell_volume                     5793.0(13)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b32'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b32'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1158
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            46925
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.390
_diffrn_reflns_theta_min         1.341
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.486
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2328.00
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.44
_refine_diff_density_min         -0.85
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1241
_refine_ls_number_reflns         20240
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.1874
_refine_ls_R_factor_gt           0.0793
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1233P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1882
_refine_ls_wR_factor_ref         0.2408
_reflns_number_gt                10391
_reflns_number_total             20240
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic6b01602_si_002.cif
_cod_data_source_block           4
_cod_database_code               4348779
_shelx_res_checksum              16383
_shelx_hkl_checksum              13942