High-Efficiency Green Organic Light-Emitting Devices Utilizing Phosphorescent Bis-cyclometalated Alkynylgold(III) Complexes
Vonika Ka-Man Au; Keith Man-Chung Wong; Daniel Ping-Kuen Tsang; Mei-Yee Chan; Nianyong Zhu; Vivian Wing-Wah Yam; Journal of the American Chemical Society 132 (2010) 14273–14278; doi:10.1021/ja106579d

data_4103234
_publ_section_title
;
 High-Efficiency Green Organic Light-Emitting Devices Utilizing
 Phosphorescent Bis-cyclometalated Alkynylgold(III) Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14273
_journal_page_last               14278
_journal_paper_doi               10.1021/ja106579d
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C43.50 H28 Au Cl F2 N2'
_chemical_formula_sum            'C43.5 H28 Au Cl F2 N2'
_chemical_formula_weight         849.10
_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                95.495(10)
_cell_angle_beta                 92.413(10)
_cell_angle_gamma                104.368(10)
_cell_formula_units_Z            4
_cell_length_a                   9.0668(7)
_cell_length_b                   9.8264(7)
_cell_length_c                   40.256(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     3450.3(5)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker Smart CCD 1000'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            20099
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    4.387
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.328196
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.143
_refine_diff_density_min         -1.486
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     903
_refine_ls_number_reflns         12711
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0198P)^2^+7.2141P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0916
_reflns_number_gt                10632
_reflns_number_total             12711
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja106579d_si_001.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        3450.3(4)
_cod_original_formula_sum        'C43.50 H28 Au Cl F2 N2'
_cod_database_code               4103234