Mixed Gold(I)−Gold(III) Complexes with Bridging Selenido Ligands. Theoretical Studies of the Gold(I)−Gold(III) Interactions
Canales, Silvia; Crespo, Olga; Gimeno, M. Concepción; Jones, Peter G.; Laguna, Antonio; Mendizabal, Fernando; Organometallics 20 (2001) 4812–; doi:10.1021/om010474m

data_4077386
_publ_section_title
;
 Mixed Gold(I)&#x2212;Gold(III) Complexes with Bridging Selenido Ligands.
 Theoretical Studies of the Gold(I)&#x2212;Gold(III) Interactions
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              4812
_journal_paper_doi               10.1021/om010474m
_journal_volume                  20
_journal_year                    2001
_chemical_formula_sum            'C61 H32 Au4 Cl2 F20 P2 Se2'
_chemical_formula_weight         2223.49
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.892(10)
_cell_angle_beta                 92.724(10)
_cell_angle_gamma                99.30(10)
_cell_formula_units_Z            1
_cell_length_a                   9.4464(12)
_cell_length_b                   12.4953(14)
_cell_length_c                   14.279(2)
_cell_measurement_reflns_used    63
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5
_cell_volume                     1615.2(6)
_computing_cell_refinement       'siemens XSCANS'
_computing_data_collection       'siemens XSCANS'
_computing_data_reduction        'siemens XSCANS'
_computing_molecular_graphics    'siemens XP'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'siemens P4'
_diffrn_measurement_method       /w-scans
_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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0677
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6025
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.410
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.409
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1026
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.196
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.878
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         5652
_refine_ls_number_restraints     365
_refine_ls_restrained_S_all      0.854
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0246P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0613
_reflns_number_gt                4029
_reflns_number_total             5652
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om010474m.cif
_cod_data_source_block           wondered_(complex_4_in_the_MS)
_cod_original_cell_volume        1615.2(4)
_cod_database_code               4077386