Combining Aurophilic Interactions and Halogen Bonding To Control the Luminescence from Bimetallic Gold-Silver Clusters
Antonio Laguna; Tania Lasanta; José M. López-de-Luzuriaga; Miguel Monge; Panče Naumov; M. Elena Olmos; Journal of the American Chemical Society 132 (2010) 456–457; doi:10.1021/ja909241m

data_4101797
_publ_section_title
;
 Combining Aurophilic Interactions and Halogen Bonding To Control the
 Luminescence from Bimetallic Gold-Silver Clusters
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              456
_journal_page_last               457
_journal_paper_doi               10.1021/ja909241m
_journal_volume                  132
_journal_year                    2010
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C32 H16 Ag2 Au2 F16 I4 O2'
_chemical_formula_sum            'C32 H16 Ag2 Au2 F16 I4 O2'
_chemical_formula_weight         1853.72
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2009-06-15T18:54:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                65.682(2)
_cell_angle_beta                 72.493(3)
_cell_angle_gamma                84.767(3)
_cell_formula_units_Z            1
_cell_length_a                   10.1196(4)
_cell_length_b                   10.5757(6)
_cell_length_c                   10.6529(6)
_cell_measurement_reflns_used    5501
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.93
_cell_measurement_wavelength     0.71073
_cell_volume                     990.11(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1'
_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-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.460092E-1
_diffrn_orient_matrix_UB_12      0.136491E-1
_diffrn_orient_matrix_UB_13      0.64703E-1
_diffrn_orient_matrix_UB_21      0.405192E-1
_diffrn_orient_matrix_UB_22      -0.93656E-1
_diffrn_orient_matrix_UB_23      0.195229E-1
_diffrn_orient_matrix_UB_31      0.836252E-1
_diffrn_orient_matrix_UB_32      0.427111E-1
_diffrn_orient_matrix_UB_33      -0.837782E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19196
_diffrn_reflns_theta_full        30.52
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         2.93
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    11.585
_exptl_absorpt_correction_T_max  0.1759
_exptl_absorpt_correction_T_min  0.0399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Scalepack
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.109
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.088
_refine_diff_density_min         -2.341
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.12
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5999
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0276P)^2^+8.9816P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                5637
_reflns_number_total             5999
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja909241m_si_001_4.cif
_cod_data_source_block           ele99
_cod_database_code               4101797