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_4348998
_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      'C58 H43 Ir N3 O P2, F6 P, 0.5(C H2 Cl2), 0.5(O)'
_chemical_formula_sum            'C58.5 H45 Cl F6 Ir N3 O1.5 P3'
_chemical_formula_weight         1248.60
_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             2015-04-23
_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                96.957(5)
_cell_angle_beta                 96.536(5)
_cell_angle_gamma                90.204(5)
_cell_formula_units_Z            4
_cell_length_a                   16.774(3)
_cell_length_b                   17.277(3)
_cell_length_c                   17.990(3)
_cell_measurement_reflns_used    11258
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      1.20
_cell_volume                     5140.8(15)
_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 0.993
_diffrn_measured_fraction_theta_max 0.990
_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  0.0957
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            101398
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.413
_diffrn_reflns_theta_min         1.148
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.818
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2488.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dichloromethane/hexane'
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         5.86
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     1341
_refine_ls_number_reflns         18773
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1258
_refine_ls_R_factor_gt           0.0875
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1585P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2143
_refine_ls_wR_factor_ref         0.2379
_reflns_number_gt                12413
_reflns_number_total             18773
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c5qi00177c2.cif
_cod_data_source_block           1e
_cod_depositor_comments
;

2020-05-08
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C117 H90 Cl2 F12 Ir2 N6 O3 P6'
_cod_original_formula_weight         2497.21
_cod_original_formula_moiety     '2(C58 H43 Ir N3 O P2), 2(F6 P), C H2 Cl2, O'
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4348998
_shelx_res_checksum              45145
_shelx_hkl_checksum              42415