Luminescent Cyclometalated N-Heterocyclic Carbene-Containing Organogold(III) Complexes: Synthesis, Characterization, Electrochemistry, and Photophysical Studies
Vonika Ka-Man Au; Keith Man-Chung Wong; Nianyong Zhu; Vivian Wing-Wah Yam; Journal of the American Chemical Society 131 (2009) 9076–9085; doi:10.1021/ja9027692

data_4104618
_publ_section_title
;
 Luminescent Cyclometalated N-Heterocyclic Carbene-Containing
 Organogold(III) Complexes: Synthesis, Characterization, Electrochemistry,
 and Photophysical Studies
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9076
_journal_page_last               9085
_journal_paper_doi               10.1021/ja9027692
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C50 H50 Au1 P2'
_chemical_formula_sum            'C30 H35 Au F6 N3 P'
_chemical_formula_weight         779.55
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           24
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2b 2c'
_symmetry_space_group_name_H-M   'I 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   14.153(2)
_cell_length_b                   23.683(4)
_cell_length_c                   28.211(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     9456(3)
_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 (Sheldrick, 1997)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            25166
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    4.777
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.693471
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_description       prism
_exptl_crystal_F_000             4608
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.347
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.115
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.003(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         8972
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0631P)^2^+3.6030P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.0951
_reflns_number_gt                8355
_reflns_number_total             8972
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9027692_si_003.cif
_cod_data_source_block           shelxl
_cod_database_code               4104618