Dinuclear N-Heterocyclic Dicarbene Gold Complexes in I‒III and III‒III Oxidation States: Synthesis and Structural Analysis
Baron, Marco; Tubaro, Cristina; Basato, Marino; Biffis, Andrea; Natile, Marta M.; Graiff, Claudia; Organometallics 30 (2011) 4607–; doi:10.1021/om2004145

data_4064909
_publ_section_title
;
 Dinuclear N-Heterocyclic Dicarbene Gold Complexes in I--III and III--III
 Oxidation States: Synthesis and Structural Analysis
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4607
_journal_paper_doi               10.1021/om2004145
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C33 H48 Au3 Br6 F18 N12 P3'
_chemical_formula_weight         2118.10
_chemical_name_systematic
; 
 ? 
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                64.6570(10)
_cell_angle_beta                 87.4280(10)
_cell_angle_gamma                89.0270(10)
_cell_formula_units_Z            2
_cell_length_a                   12.6394(5)
_cell_length_b                   15.0375(6)
_cell_length_c                   16.4799(7)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      5
_cell_volume                     2827.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'omega scan'
_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  0.0643
_diffrn_reflns_av_sigmaI/netI    0.0880
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45087
_diffrn_reflns_theta_full        30.11
_diffrn_reflns_theta_max         30.11
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    12.186
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Sadabs, Bruker'
_exptl_crystal_density_diffrn    2.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.143
_refine_diff_density_min         -4.250
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         16582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0660
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0302P)^2^+44.5254P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1447
_reflns_number_gt                10130
_reflns_number_total             16582
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2004145_si_002.cif
_cod_data_source_block           3b3b'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4064909