Luminescent Heteronuclear AuI5AgI8 Complexes of {1,2,3-C6(C6H4R-4)3}3- (R = H, CH3, But) by Cyclotrimerization of Arylacetylides
Qiao-Hua Wei; Li-Yi Zhang; Gang-Qiang Yin; Lin-Xi Shi; Zhong-Ning Chen; Journal of the American Chemical Society 126 (2004) 9940–9941; doi:10.1021/ja047302b

data_4112854
_publ_section_title
;
 Luminescent Heteronuclear AuI5AgI8 Complexes of {1,2,3-C6(C6H4R-4)3}3- (R
 = H, CH3, But) by Cyclotrimerization of Arylacetylides
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9940
_journal_page_last               9941
_journal_paper_doi               10.1021/ja047302b
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C90 H69 Ag4 Au2.5 F9 P5.5'
_chemical_formula_weight         2415.68
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 94.9830(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.3783(8)
_cell_length_b                   20.7597(5)
_cell_length_c                   31.9587(9)
_cell_measurement_reflns_used    5489
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      1.22
_cell_volume                     18756.5(9)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Siemens SMART CCD'
_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  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0712
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            29671
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.22
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    4.866
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  .6474
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_description       prism
_exptl_crystal_F_000             9264
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .24
_refine_diff_density_max         1.759
_refine_diff_density_min         -2.684
_refine_diff_density_rms         0.476
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.236
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     986
_refine_ls_number_reflns         16589
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.236
_refine_ls_R_factor_all          0.1240
_refine_ls_R_factor_gt           0.0692
_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^)+(0.0625P)^2^+542.5748P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1609
_refine_ls_wR_factor_ref         0.2022
_reflns_number_gt                11274
_reflns_number_total             16589
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja047302bsi20040627_074952.cif
_cod_data_source_block           1(PF6)3
_cod_original_formula_sum        'C90 H69 Ag4 Au2.50 F9 P5.50'
_cod_database_code               4112854