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_4064908
_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            'C9 H12 Au2 Br6 N4'
_chemical_formula_weight         1049.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
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_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                 82.507(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.194(3)
_cell_length_b                   13.782(4)
_cell_length_c                   18.827(6)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     2108.0(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.1089
_diffrn_reflns_av_sigmaI/netI    0.1119
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32263
_diffrn_reflns_theta_full        30.73
_diffrn_reflns_theta_max         30.73
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    25.272
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Sadabs, Bruker'
_exptl_crystal_density_diffrn    3.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_refine_diff_density_max         3.820
_refine_diff_density_min         -5.130
_refine_diff_density_rms         0.468
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         6478
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0688P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1434
_reflns_number_gt                4070
_reflns_number_total             6478
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2004145_si_002.cif
_cod_data_source_block           1d
_cod_original_cell_volume        2108.1(12)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4064908