Control of the Mutual Arrangement of Cyclometalated Ligands in Cationic Iridium(III) Complexes. Synthesis, Spectroscopy, and Electroluminescence of the Different Isomers
Jesús M. Fernández-Hernández; Cheng-Han Yang; Juan I. Beltrán; Vincent Lemaur; Federico Polo; Roland Fröhlich; Jêrôme Cornil; Luisa De Cola; Journal of the American Chemical Society 133 (2011) 10543–10558; doi:10.1021/ja201691b

data_4106371
_publ_section_title
;
 Control of the Mutual Arrangement of Cyclometalated Ligands in Cationic
 Iridium(III) Complexes. Synthesis, Spectroscopy, and Electroluminescence
 of the Different Isomers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10543
_journal_page_last               10558
_journal_paper_doi               10.1021/ja201691b
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C36 H29 Cl F4 Ir N9'
_chemical_formula_weight         891.33
_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                84.336(2)
_cell_angle_beta                 84.360(1)
_cell_angle_gamma                89.064(3)
_cell_formula_units_Z            2
_cell_length_a                   11.0372(3)
_cell_length_b                   12.6438(4)
_cell_length_c                   12.8273(5)
_cell_measurement_reflns_used    3971
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      4.08
_cell_volume                     1772.67(10)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14526
_diffrn_reflns_theta_full        26.30
_diffrn_reflns_theta_max         26.30
_diffrn_reflns_theta_min         4.15
_exptl_absorpt_coefficient_mu    3.903
_exptl_absorpt_correction_T_max  0.6963
_exptl_absorpt_correction_T_min  0.3043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_description       column
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         5.140
_refine_diff_density_min         -2.267
_refine_diff_density_rms         0.288
_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     463
_refine_ls_number_reflns         6719
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0876
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1558P)^2^+34.4550P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2568
_refine_ls_wR_factor_ref         0.2625
_reflns_number_gt                6276
_reflns_number_total             6719
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja201691b_si_002.cif
_cod_data_source_block           fro5218
_cod_database_code               4106371