Ligand-Based Charge-Transfer Luminescence in Ionic Cyclometalated Iridium(III) Complexes Bearing a Pyrene-Functionalized Bipyridine Ligand: A Joint Theoretical and Experimental Study
Edwin C. Constable; Markus Neuburger; Pirmin Rösel; Gabriel E. Schneider; Jennifer A. Zampese; Catherine E. Housecroft; Filippo Monti; Nicola Armaroli; Rubén D. Costa; Enrique Ortí; Inorganic Chemistry 52 (2013) 885–897; doi:10.1021/ic302026f

data_4333587
_publ_section_title
;
 Ligand-Based Charge-Transfer Luminescence in Ionic Cyclometalated
 Iridium(III) Complexes Bearing a Pyrene-Functionalized Bipyridine Ligand:
 A Joint Theoretical and Experimental Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              885
_journal_page_last               897
_journal_paper_doi               10.1021/ic302026f
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety
'C64 H36 F4 Ir N4, F6 P, 0.25(C H2 Cl2), H2 O'
_chemical_formula_sum            'C64.25 H38.5 Cl0.5 F10 Ir N4 O P'
_chemical_formula_weight         1313.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.458(7)
_cell_angle_beta                 110.144(6)
_cell_angle_gamma                111.389(6)
_cell_formula_units_Z            2
_cell_length_a                   12.7442(11)
_cell_length_b                   15.7615(13)
_cell_length_c                   16.2764(14)
_cell_measurement_temperature    173(2)
_cell_volume                     2606.9(5)
_computing_cell_refinement       'Stoe IPDS'
_computing_data_collection       'Stoe IPDS'
_computing_data_reduction        'Stoe IPDS'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            72762
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    2.703
_exptl_absorpt_correction_T_max  0.6139
_exptl_absorpt_correction_T_min  0.4977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing 1951)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_description       block
_exptl_crystal_F_000             1297
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.286
_refine_diff_density_min         -2.134
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     800
_refine_ls_number_reflns         13061
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0393P)^2^+2.8144P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0770
_reflns_number_gt                12852
_reflns_number_total             13061
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302026f_si_001_3.cif
_cod_data_source_block           complex2a
_cod_original_cell_volume        2606.9(4)
_cod_original_sg_symbol_Hall     -P1
_cod_original_formula_sum        'C64.25 H38.50 Cl0.50 F10 Ir N4 O P'
_cod_database_code               4333587