Functionalized Bis-Cyclometalated Alkynylgold(III) Complexes: Synthesis, Characterization, Electrochemistry, Photophysics, Photochemistry, and Electroluminescence Studies
Vonika Ka-Man Au; Daniel Ping-Kuen Tsang; Keith Man-Chung Wong; Mei-Yee Chan; Nianyong Zhu; Vivian Wing-Wah Yam; Inorganic Chemistry 52 (2013) 12713–12725; doi:10.1021/ic4019212

data_4336612
_publ_contact_author_address
;
Department of Chemistry
The University of Hong Kong
Pokfulam Road, Pokfulam,
Hong Kong SAR, 
P. R. CHINA
;
_publ_contact_author_email       wwyam@hku.hk
_publ_contact_author_fax         '(852)2915 5176'
_publ_contact_author_name        'Professor V.W.W. YAM'
_publ_contact_author_phone       '(852)2859 2153'
_publ_section_title
;
 Functionalized Bis-Cyclometalated Alkynylgold(III) Complexes: Synthesis,
 Characterization, Electrochemistry, Photophysics, Photochemistry, and
 Electroluminescence Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12713
_journal_page_last               12725
_journal_paper_doi               10.1021/ic4019212
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C32 H21 Au F N O'
_chemical_formula_sum            'C32 H21 Au F N O'
_chemical_formula_weight         651.46
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                92.502(2)
_cell_angle_beta                 92.804(2)
_cell_angle_gamma                100.828(1)
_cell_formula_units_Z            4
_cell_length_a                   7.5267(2)
_cell_length_b                   14.4607(4)
_cell_length_c                   22.1759(6)
_cell_measurement_reflns_used    39085
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.76
_cell_volume                     2364.40(11)
_computing_cell_refinement       'SAINT (Bruker AXS Inc, 2008)'
_computing_data_collection       'APEX (Bruker AXS Inc, 2008)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2006)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_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  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39085
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.76
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.257
_exptl_absorpt_correction_T_max  0.3676
_exptl_absorpt_correction_T_min  0.1609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.904
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.00040(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         8106
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0257P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0606
_reflns_number_gt                6415
_reflns_number_total             8106
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic4019212_si_003.cif
_cod_data_source_block           YAM-KA430-shelxl
_cod_database_code               4336612