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_4075094
_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            'C32 H24 Cl2 Ir N2 O2 S2'
_chemical_formula_weight         795.75
_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                71.238(15)
_cell_angle_beta                 77.455(15)
_cell_angle_gamma                67.386(15)
_cell_formula_units_Z            4
_cell_length_a                   13.9461(10)
_cell_length_b                   15.9730(12)
_cell_length_c                   16.2461(16)
_cell_measurement_temperature    293(2)
_cell_volume                     3145.1(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0627
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13231
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    4.579
_exptl_absorpt_correction_T_max  0.6095
_exptl_absorpt_correction_T_min  0.4611
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.568
_refine_diff_density_min         -1.088
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         10887
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.158
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0593P)^2^+2.6574P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1208
_reflns_number_gt                7775
_reflns_number_total             10887
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060037dsi20060112_040146.cif
_cod_data_source_block           f50329a
_cod_depositor_comments
;

2026-02-27
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C64 H48 Cl4 Ir2 N4 O4 S4'
_cod_original_formula_weight         1591.50
_cod_original_formula_units_Z            2
_cod_original_cell_volume        3145.1(5)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               4075094