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_4349000
_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         'C48 H34 F4 Ir N2 P2, F6 P, C4 H10 O'
_chemical_formula_sum            'C52 H44 F10 Ir N2 O P3'
_chemical_formula_weight         1188.06
_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             2015-04-28
_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                75.728(4)
_cell_angle_beta                 87.937(5)
_cell_angle_gamma                89.845(4)
_cell_formula_units_Z            2
_cell_length_a                   10.6547(9)
_cell_length_b                   11.1385(9)
_cell_length_c                   20.9281(14)
_cell_measurement_reflns_used    8412
_cell_measurement_temperature    173
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      1.90
_cell_volume                     2405.4(3)
_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 5.814
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.984
_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  0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39424
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.440
_diffrn_reflns_theta_min         1.887
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.963
_exptl_absorpt_correction_T_max  0.813
_exptl_absorpt_correction_T_min  0.648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1180.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dichloromethane/diethyl ether'
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.73
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     624
_refine_ls_number_reflns         8763
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0175
_refine_ls_R_factor_gt           0.0162
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0279P)^2^+0.2355P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0428
_refine_ls_wR_factor_ref         0.0431
_reflns_number_gt                8296
_reflns_number_total             8763
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c5qi00177c2.cif
_cod_data_source_block           3c
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4349000
_shelx_res_checksum              26835
_shelx_hkl_checksum              18612