Syntheses, Photoluminescence, and Electroluminescence of a Series of Iridium Complexes with Trifluoromethyl-Substituted 2-Phenylpyridine as the Main Ligands and Tetraphenylimidodiphosphinate as the Ancillary Ligand
Qiu-Lei Xu; Cheng-Cheng Wang; Tian-Yi Li; Ming-Yu Teng; Song Zhang; Yi-Ming Jing; Xu Yang; Wei-Nan Li; Chen Lin; You-Xuan Zheng; Jing-Lin Zuo; Xiao-Zeng You; Inorganic Chemistry 52 (2013) 4916–4925; doi:10.1021/ic302510p

data_4334595
_publ_section_title
;
 Syntheses, Photoluminescence, and Electroluminescence of a Series of
 Iridium Complexes with Trifluoromethyl-Substituted 2-Phenylpyridine as
 the Main Ligands and Tetraphenylimidodiphosphinate as the Ancillary
 Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4916
_journal_page_last               4925
_journal_paper_doi               10.1021/ic302510p
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         '6(C48 H34 F6 Ir N3 O2 P2), H2 O '
_chemical_formula_sum            'C288 H206 F36 Ir6 N18 O13 P12'
_chemical_formula_weight         6335.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 113.056(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   41.6691(12)
_cell_length_b                   15.2305(7)
_cell_length_c                   23.3920(10)
_cell_measurement_temperature    291(2)
_cell_volume                     13659.7(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker 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      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0569
_diffrn_reflns_av_sigmaI/netI    0.0701
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            41301
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    3.069
_exptl_absorpt_correction_T_max  0.6733
_exptl_absorpt_correction_T_min  0.5789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_description       block
_exptl_crystal_F_000             6260
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.036
_refine_diff_density_min         -1.493
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     848
_refine_ls_number_reflns         13432
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0478
_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^)+(0.0500P)^2^+1.9900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1049
_reflns_number_gt                9438
_reflns_number_total             13432
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302510p_si_004.cif
_cod_data_source_block           3
_cod_original_cell_volume        13659.7(9)
_cod_database_code               4334595