Organic Triplet Emissions of Arylacetylide Moieties Harnessed through Coordination to [Au(PCy3)]+. Effect of Molecular Structure upon Photoluminescent Properties
Hsiu-Yi Chao; Wei Lu; Yanqin Li; Michael C. W. Chan; Chi-Ming Che; Kung-Kai Cheung; Nianyong Zhu; Journal of the American Chemical Society 124 (2002) 14696–14706; doi:10.1021/ja0209417

data_4115362
_publ_section_title
;
 Organic Triplet Emissions of Arylacetylide Moieties Harnessed through
 Coordination to [Au(PCy3)]+. Effect of Molecular Structure upon
 Photoluminescent Properties
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14696
_journal_page_last               14706
_journal_paper_doi               10.1021/ja0209417
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety         'C42 H46 Au P'
_chemical_formula_sum            'C42 H46 Au P'
_chemical_formula_weight         778.72
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.44(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.785(2)
_cell_length_b                   16.959(3)
_cell_length_c                   27.833(6)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     3658.1(14)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.614
_diffrn_measured_fraction_theta_max 0.614
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0773
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            9732
_diffrn_reflns_theta_full        25.32
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    4.092
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_description       prism
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         4110
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0375
_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^)+(0.0661P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.1210
_reflns_number_gt                2633
_reflns_number_total             4110
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0209417_07.cif
_cod_data_source_block           mar413_Compound_5
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4115362