Synthesis and Photophysical, Electrochemical, and Electrophosphorescent Properties of a Series of Iridium(III) Complexes Based on Quinoline Derivatives and Different β-Diketonate Ligands
Zhao, Qiang; Jiang, Chang-Yun; Shi, Mei; Li, Fu-You; Yi, Tao; Cao, Yong; Huang, Chun-Hui; Organometallics 25 (2006) 3631–; doi:10.1021/om060037d

data_4075093
_publ_section_title
;
 Synthesis and Photophysical, Electrochemical, and Electrophosphorescent
 Properties of a Series of Iridium(III) Complexes Based on Quinoline
 Derivatives and Different \b-Diketonate Ligands
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3631
_journal_paper_doi               10.1021/om060037d
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C47 H35 Ir N2 O2'
_chemical_formula_weight         851.97
_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                 109.675(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.720(4)
_cell_length_b                   19.528(5)
_cell_length_c                   13.172(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3565.3(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17422
_diffrn_reflns_theta_full        27.15
_diffrn_reflns_theta_max         27.15
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    3.788
_exptl_absorpt_correction_T_max  0.7514
_exptl_absorpt_correction_T_min  0.7032
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.247
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7753
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0341P)^2^+1.5141P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0680
_reflns_number_gt                6162
_reflns_number_total             7753
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060037dsi20060112_040132.cif
_cod_data_source_block           f41111b
_cod_original_cell_volume        3565.2(15)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4075093