A Class of Luminescent Cyclometalated Alkynylgold(III) Complexes: Synthesis, Characterization, and Electrochemical, Photophysical, and Computational Studies of [Au(C^N^C)(C\τbCR)] (C^N^C = κ3C,N,C Bis-cyclometalated 2,6-Diphenylpyridyl)
Keith Man-Chung Wong; Ling-Ling Hung; Wai Han Lam; Nianyong Zhu; Vivian Wing-Wah Yam; Journal of the American Chemical Society 129 (2007) 4350–4365; doi:10.1021/ja068264u

data_4109284
_publ_section_title
;
 A Class of Luminescent Cyclometalated Alkynylgold(III) Complexes:
 Synthesis, Characterization, and Electrochemical, Photophysical, and
 Computational Studies of [Au(C^N^C)(C\\tbCR)] (C^N^C = \k3C,N,C
 Bis-cyclometalated 2,6-Diphenylpyridyl)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4350
_journal_page_last               4365
_journal_paper_doi               10.1021/ja068264u
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C29 H25 Au N O'
_chemical_formula_sum            'C29 H25 Au N O'
_chemical_formula_weight         600.47
_chemical_name_systematic
;
 ?
;
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 107.33(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
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_cell_length_b                   19.404(4)
_cell_length_c                   9.6970(19)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    253(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
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_computing_data_collection       marcontrol
_computing_data_reduction        denzo
_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      253(2)
_diffrn_measured_fraction_theta_full 0.616
_diffrn_measured_fraction_theta_max 0.616
_diffrn_measurement_device_type  'marresearch IPDS mar300'
_diffrn_measurement_method       oscillation
_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  0.0921
_diffrn_reflns_av_sigmaI/netI    0.1798
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_diffrn_reflns_limit_l_min       -9
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_diffrn_reflns_theta_full        22.59
_diffrn_reflns_theta_max         22.59
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    6.354
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_description       prism
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.4
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1045
_reflns_number_gt                1056
_reflns_number_total             1893
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja068264usi20061118_011453.cif
_cod_data_source_block           mar1191
_cod_original_cell_volume        2323.2(8)
_cod_database_code               4109284