Enhancing the photoluminescence quantum yields of blue-emitting cationic iridium(iii) complexes bearing bisphosphine ligands
Rota Martir, Diego; Bansal, Ashu K.; Di Mascio, Vincent; Cordes, David B.; Henwood, Adam F.; Slawin, Alexandra M. Z.; Kamer, Paul C. J.; Martínez-Sarti, Laura; Pertegás, Antonio; Bolink, Henk J.; Samuel, Ifor D. W.; Zysman-Colman, Eli; Inorganic Chemistry Frontiers 3 (2016) 218–; doi:10.1039/C5QI00177C

data_4348997
_publ_section_title
;
 Enhancing the photoluminescence quantum yields of blue-emitting cationic
 iridium(iii) complexes bearing bisphosphine ligands
;
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              218
_journal_paper_doi               10.1039/C5QI00177C
_journal_volume                  3
_journal_year                    2016
_chemical_formula_moiety         '3(C48 H38 Ir N2 P2), 3(F6 P), 2(C H2 Cl2)'
_chemical_formula_sum            'C146 H118 Cl4 F18 Ir3 N6 P9'
_chemical_formula_weight         3295.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-04-27
_audit_creation_method           'by CrystalStructure 4.1'
_audit_update_record
;
2015-09-09 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 104.377(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   26.593(3)
_cell_length_b                   9.8215(8)
_cell_length_c                   51.956(5)
_cell_measurement_reflns_used    18225
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      1.60
_cell_volume                     13145(2)
_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    'DIRDIF99-PATTY (Gould, et al., 1999)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 11.628
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            77362
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.408
_diffrn_reflns_theta_min         1.581
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.310
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             6528.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dichloromethane/hexane'
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.23
_refine_diff_density_min         -1.10
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     871
_refine_ls_number_reflns         12067
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0407P)^2^+76.3298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0891
_reflns_number_gt                10580
_reflns_number_total             12067
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c5qi00177c2.cif
_cod_data_source_block           1c
_cod_original_sg_symbol_H-M      I2/a
_cod_database_code               4348997
_shelx_res_checksum              50636
_shelx_hkl_checksum              31463