Synthesis and Mechanism of Formation of Novel NHC−NAC Bis-Carbene Complexes of Gold(I)
Canovese, Luciano; Visentin, Fabiano; Levi, Carlo; Bertolasi, Valerio; Organometallics 30 (2011) 875–; doi:10.1021/om101057q

data_4063946
_publ_section_title
;
 Synthesis and Mechanism of Formation of Novel NHC&#x2212;NAC Bis-Carbene
 Complexes of Gold(I)
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              875
_journal_paper_doi               10.1021/om101057q
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C30 H33 Au N3, B F4, C H2 Cl2'
_chemical_formula_sum            'C31 H35 Au B Cl2 F4 N3'
_chemical_formula_weight         804.30
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 91.5986(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4567(2)
_cell_length_b                   15.8378(3)
_cell_length_c                   17.4139(4)
_cell_measurement_reflns_used    22883
_cell_measurement_temperature    295
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.48
_cell_volume                     3434.19(12)
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
'SHELXL-97 (Sheldrick, 1997), PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\f scans and \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  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22883
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    4.485
_exptl_absorpt_correction_T_max  0.529
_exptl_absorpt_correction_T_min  0.450
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'SORTAV (R.H. Blessing, Acta Crystallogr., 1995, A51, 33)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.927
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         7845
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0426
_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^)+(0.0684P)^2^+1.5685P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1204
_reflns_number_gt                5982
_reflns_number_total             7845
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            om101057q_si_002.cif
_cod_data_source_block           '[Au(IMes)DIC]BF4'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4063946