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_4333586
_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
'4(C64 H40 Ir N4), 4(F6 P), 2(C H2 Cl2), 9(H2 O)'
_chemical_formula_sum            'C258 H182 Cl4 F24 Ir4 N16 O9 P4'
_chemical_formula_weight         5140.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.09(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   13.769(3)
_cell_length_b                   35.021(7)
_cell_length_c                   12.961(3)
_cell_measurement_temperature    173(2)
_cell_volume                     5906(2)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1162
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            124190
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    2.399
_exptl_absorpt_correction_T_max  0.9315
_exptl_absorpt_correction_T_min  0.5854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing 1951)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_description       block
_exptl_crystal_F_000             2548
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.375
_refine_diff_density_min         -2.671
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         12876
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0569P)^2^+11.3371P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1166
_reflns_number_gt                11910
_reflns_number_total             12876
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302026f_si_001_2.cif
_cod_data_source_block           complex1a
_cod_original_sg_symbol_Hall     -P2ybc
_cod_database_code               4333586