Bonding, Luminescence, Metallophilicity in Linear Au3 and Au2Ag Chains Stabilized by Rigid Diphosphanyl NHC Ligands.
Ai, Pengfei; Mauro, Matteo; Gourlaouen, Christophe; Carrara, Serena; De Cola, Luisa; Tobon, Yeny; Giovanella, Umberto; Botta, Chiara; Danopoulos, Andreas A.; Braunstein, Pierre; Inorganic chemistry 55 (2016) 8527–8542; doi:10.1021/acs.inorgchem.6b01095

data_4348285
_publ_section_title
;
 Bonding, Luminescence, Metallophilicity in Linear Au3 and Au2Ag Chains
 Stabilized by Rigid Diphosphanyl NHC Ligands.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8527
_journal_page_last               8542
_journal_paper_doi               10.1021/acs.inorgchem.6b01095
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C38 H76 Au2 N4 P4, 2(C F3 O3 S)'
_chemical_formula_sum            'C40 H76 Au2 F6 N4 O6 P4 S2'
_chemical_formula_weight         1404.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 92.103(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.7716(7)
_cell_length_b                   13.4707(9)
_cell_length_c                   23.8674(17)
_cell_measurement_reflns_used    6549
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.87
_cell_measurement_theta_min      2.32
_cell_volume                     2818.3(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  triumph
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            41526
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         1.708
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    5.450
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         8.213
_refine_diff_density_min         -1.220
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         6807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0536P)^2^+25.2477P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1373
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5261
_reflns_number_total             6807
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01095_si_002.cif
_cod_data_source_block           pbpa150202
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4348285
_shelx_estimated_absorpt_t_min   0.476
_shelx_estimated_absorpt_t_max   0.612
_shelxl_version_number           2013-4
_shelx_res_checksum              10681
_shelx_hkl_checksum              18660