Synthesis, structure, photophysical and electrochemical properties of series of new fac-triscyclometallated iridium complexes with carbazole or oxadiazole moieties
Xu, Qiu-Lei; Li, Hong-Yan; Wang, Cheng-Cheng; Zhang, Song; Li, Tian-Yi; Jing, Yi-Ming; Zheng, You-Xuan; Huang, Wei; Zuo, Jing-Lin; You, Xiao-Zeng; Inorganica Chimica Acta 391 (2012) 50–57; doi:10.1016/j.ica.2012.05.010

data_1507902
_publ_section_title
;
 Synthesis, structure, photophysical and electrochemical properties of
 series of new fac-triscyclometallated iridium complexes with carbazole or
 oxadiazole moieties
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              50
_journal_page_last               57
_journal_paper_doi               10.1016/j.ica.2012.05.010
_journal_volume                  391
_journal_year                    2012
_chemical_formula_moiety         'C69 H66 Ir N9 O3, C2 H6 O, H2 O'
_chemical_formula_sum            'C71 H74 Cl0 Ir N9 O5'
_chemical_formula_weight         1325.59
_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
_cell_angle_alpha                76.614(2)
_cell_angle_beta                 78.801(2)
_cell_angle_gamma                62.855(2)
_cell_formula_units_Z            2
_cell_length_a                   13.3786(14)
_cell_length_b                   14.2595(15)
_cell_length_c                   19.506(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3204.5(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Brucker SAINT'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0521
_diffrn_reflns_av_sigmaI/netI    0.1361
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17652
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    2.141
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         12330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.910
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0518P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1350
_reflns_number_gt                7595
_reflns_number_total             12330
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2012-391-50-57.cif
_cod_data_source_block           2101203e_0m
_cod_database_code               1507902