Intensely Luminescent Gold(I)-Silver(I) Cluster Complexes with Tunable Structural Features
Quan-Ming Wang; Young-A. Lee; Olga Crespo; Joseph Deaton; Ching Tang; Henry J. Gysling; M. Concepción Gimeno; Carmen Larraz; M. Dolores Villacampa; Antonio Laguna; Richard Eisenberg; Journal of the American Chemical Society 126 (2004) 9488–9489; doi:10.1021/ja048091d

data_4112828
_publ_section_title
;
 Intensely Luminescent Gold(I)-Silver(I) Cluster Complexes with Tunable
 Structural Features
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9488
_journal_page_last               9489
_journal_paper_doi               10.1021/ja048091d
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C56 H51 Ag Au3 B2 F8 N4 P3 S'
_chemical_formula_weight         1777.37
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.8790(10)
_cell_angle_beta                 97.9110(10)
_cell_angle_gamma                115.2880(10)
_cell_formula_units_Z            2
_cell_length_a                   14.0698(8)
_cell_length_b                   14.7704(8)
_cell_length_c                   16.5322(9)
_cell_measurement_temperature    193(2)
_cell_volume                     2879.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.903
_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  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17824
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    8.140
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.050
_exptl_crystal_description       plate
_exptl_crystal_F_000             1684
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.285
_refine_diff_density_min         -2.602
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         12885
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0287
_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^)+(0.0457P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0714
_reflns_number_gt                11390
_reflns_number_total             12885
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja048091dsi20040402_104930_4.cif
_cod_data_source_block           4
_cod_database_code               4112828