Organic Triplet Excited States of Gold(I) Complexes with Oligo(o- orm-phenyleneethynylene) Ligands: Conjunction of Steady-State and Time-Resolved Spectroscopic Studies on Exciton Delocalization and Emission Pathways
Wei Lu; Wai-Ming Kwok; Chensheng Ma; Chris Tsz-Leung Chan; Ming-Xin Zhu; Chi-Ming Che; Journal of the American Chemical Society 133 (2011) 14120–14135; doi:10.1021/ja205831v

data_4106706
_publ_section_title
;
 Organic Triplet Excited States of Gold(I) Complexes with Oligo(o-
 orm-phenyleneethynylene) Ligands: Conjunction of Steady-State and
 Time-Resolved Spectroscopic Studies on Exciton Delocalization and
 Emission Pathways
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14120
_journal_page_last               14135
_journal_paper_doi               10.1021/ja205831v
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C72 H85 Au2 N P2'
_chemical_formula_sum            'C72 H85 Au2 N P2'
_chemical_formula_weight         1420.28
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
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_symmetry_space_group_name_H-M   'P 1 21/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                 90.25(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.003(2)
_cell_length_b                   13.965(3)
_cell_length_c                   21.741(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    253(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     3340.6(11)
_computing_cell_refinement       Scalepack
_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
_diffrn_ambient_temperature      253(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0611
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
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_diffrn_reflns_theta_full        25.54
_diffrn_reflns_theta_max         25.54
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    4.473
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       prism
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.293
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6043
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_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0595P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1072
_reflns_number_gt                4409
_reflns_number_total             6043
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja205831v_si_002.cif
_cod_data_source_block           Complex5d
_cod_original_cell_volume        3340.6(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4106706