Strong Intra- and Intermolecular Aurophilic Interactions in a New Series of Brilliantly Luminescent Dinuclear Cationic and Neutral Au(I) Benzimidazolethiolate Complexes
Jacob Schneider; Young-A Lee; Javier Pérez; William W. Brennessel; Christine Flaschenriem; Richard Eisenberg; Inorganic Chemistry 47 (2008) 957–968; doi:10.1021/ic701763x

data_4304295
_publ_section_title
;
Strong Intra- and Intermolecular Aurophilic Interactions in a New Series of
Brilliantly Luminescent Dinuclear Cationic and Neutral Au(I)
Benzimidazolethiolate Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              957
_journal_page_last               968
_journal_paper_doi               10.1021/ic701763x
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C64 H50 Au4 Cl2 N4 P4 S2'
_chemical_formula_sum            'C64 H50 Au4 Cl2 N4 P4 S2'
_chemical_formula_weight         1921.85
_chemical_name_common            eisjs28
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.764(4)
_cell_length_b                   12.0886(17)
_cell_length_c                   17.881(3)
_cell_measurement_reflns_used    4065
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      28.85
_cell_measurement_theta_min      2.45
_cell_volume                     6433.7(17)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD Platform'
_diffrn_measurement_method       'area detector, \w scans per \f'
_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  0.1374
_diffrn_reflns_av_sigmaI/netI    0.0771
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            85079
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    9.382
_exptl_absorpt_correction_T_max  0.9120
_exptl_absorpt_correction_T_min  0.1248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.984
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3616
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.490
_refine_diff_density_min         -2.039
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         7980
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0573P)^2^+15.2107P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1347
_reflns_number_gt                5165
_reflns_number_total             7980
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701763x-file002_7.cif
_cod_data_source_block           eisjs28
_cod_original_cell_volume        6433.5(16)
_cod_database_code               4304295