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_4101796
_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         'C34 H20 Ag2 Au2 F16 I4 O3'
_chemical_formula_sum            'C34 H20 Ag2 Au2 F16 I4 O3'
_chemical_formula_weight         1897.77
_chemical_name_common            'TLC134 thf/hx'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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_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             2009-10-26T16:50:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 122.483(2)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   46.2308(11)
_cell_length_b                   14.7634(6)
_cell_length_c                   31.4991(11)
_cell_measurement_reflns_used    31924
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      5.1
_cell_measurement_wavelength     0.71073
_cell_volume                     18135.4(11)
_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 1997)'
_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      120(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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      -0.147909E-1
_diffrn_orient_matrix_UB_12      0.25506E-2
_diffrn_orient_matrix_UB_13      0.142472E-1
_diffrn_orient_matrix_UB_21      0.161881E-1
_diffrn_orient_matrix_UB_22      0.443314E-1
_diffrn_orient_matrix_UB_23      0.259683E-1
_diffrn_orient_matrix_UB_31      -0.132928E-1
_diffrn_orient_matrix_UB_32      0.511494E-1
_diffrn_orient_matrix_UB_33      -0.232172E-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  0.0851
_diffrn_reflns_av_unetI/netI     0.1282
_diffrn_reflns_limit_h_max       59
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            47823
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         5.1
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    10.125
_exptl_absorpt_correction_T_max  0.6519
_exptl_absorpt_correction_T_min  0.554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.78
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             13696
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.482
_refine_diff_density_min         -2.262
_refine_diff_density_rms         0.301
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1021
_refine_ls_number_reflns         20196
_refine_ls_number_restraints     212
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1641
_refine_ls_R_factor_gt           0.077
_refine_ls_shift/su_max          2.069
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0888P)^2^+55.5679P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1591
_refine_ls_wR_factor_ref         0.1968
_reflns_number_gt                10561
_reflns_number_total             20196
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja909241m_si_001_3.cif
_cod_data_source_block           t17
_cod_database_code               4101796