New Insights into the Au(I)···Pb(II) Closed-Shell Interaction: Tuning of the Emissive Properties with the Intermetallic Distance.
Echeverría, Raquel; López-de-Luzuriaga, José M; Monge, Miguel; Moreno, Sonia; Olmos, M. Elena; Inorganic chemistry 55 (2016) 10523–10534; doi:10.1021/acs.inorgchem.6b01749

data_4348865
_publ_section_title
;
 New Insights into the Au(I)&#x00B7;&#x00B7;&#x00B7;Pb(II) Closed-Shell
 Interaction: Tuning of the Emissive Properties with the Intermetallic
 Distance.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10523
_journal_page_last               10534
_journal_paper_doi               10.1021/acs.inorgchem.6b01749
_journal_volume                  55
_journal_year                    2016
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C21 H10 Au1 B1 F10 N6 Pb1'
_chemical_formula_sum            'C21 H10 Au B F10 N6 Pb'
_chemical_formula_weight         951.32
_chemical_name_common            dpg47re226
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2014-12-03T11:08:37-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 93.140(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7334(2)
_cell_length_b                   22.8741(9)
_cell_length_c                   13.6999(5)
_cell_measurement_reflns_used    2659
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.32
_cell_measurement_wavelength     0.71073
_cell_volume                     2419.80(14)
_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, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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      -0.112407
_diffrn_orient_matrix_UB_12      -0.136863E-1
_diffrn_orient_matrix_UB_13      0.246615E-1
_diffrn_orient_matrix_UB_21      0.45409E-2
_diffrn_orient_matrix_UB_22      -0.355404E-1
_diffrn_orient_matrix_UB_23      -0.422883E-1
_diffrn_orient_matrix_UB_31      0.06415
_diffrn_orient_matrix_UB_32      -0.21466E-1
_diffrn_orient_matrix_UB_33      0.542914E-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  0.0877
_diffrn_reflns_av_unetI/netI     0.059
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35327
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.32
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    13.106
_exptl_absorpt_correction_T_max  0.3671
_exptl_absorpt_correction_T_min  0.2659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.518
_refine_diff_density_min         -1.588
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.065
_refine_ls_R_factor_gt           0.037
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0442P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0835
_reflns_number_gt                4051
_reflns_number_total             5509
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic6b01749_si_003.cif
_cod_data_source_block           dpg47re226
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C21 H10 Au1 B1 F10 N6 Pb1'
_cod_database_code               4348865