Luminescent Au6Ag13Cage Compounds of Arylacetylides, Metastable Intermediates to Au5Ag8Complexes of {1,2,3-C6(C6H4R-4)3}3-(R = H, CH3, But)
Wei, Qiao-Hua; Zhang, Li-Yi; Yin, Gang-Qiang; Shi, Lin-Xi; Chen, Zhong-Ning; Organometallics 24 (2005) 3818–; doi:10.1021/om050363d

data_4075961
_publ_section_title
;
 Luminescent Au6Ag13Cage Compounds of Arylacetylides, Metastable
 Intermediates to Au5Ag8Complexes of {1,2,3-C6(C6H4R-4)3}3-(R = H, CH3,
 But)
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              3818
_journal_paper_doi               10.1021/om050363d
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C190 H158 Ag8 Au5 Cl0 F18 N0 O0 P11'
_chemical_formula_weight         4971.63
_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                 107.7710(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.9385(3)
_cell_length_b                   24.3850(4)
_cell_length_c                   33.3375(2)
_cell_measurement_reflns_used    6947
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.50
_cell_measurement_theta_min      .88
_cell_volume                     20080.2(4)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0852
_diffrn_reflns_av_sigmaI/netI    0.1040
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            50900
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         0.88
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    4.548
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  .6349
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             9584
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .36
_exptl_crystal_size_min          .30
_refine_diff_density_max         2.929
_refine_diff_density_min         -2.226
_refine_diff_density_rms         0.565
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.230
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1901
_refine_ls_number_reflns         26269
_refine_ls_number_restraints     672
_refine_ls_restrained_S_all      1.221
_refine_ls_R_factor_all          0.1875
_refine_ls_R_factor_gt           0.0921
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0797P)^2^+720.7036P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2080
_refine_ls_wR_factor_ref         0.2989
_reflns_number_gt                14688
_reflns_number_total             26269
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050363dsi20050509_062135.cif
_cod_data_source_block           compound_2(PF6)3
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4075961