Mechanistic Aspects of the Carboxylative Cyclization of Propargylamines and Carbon Dioxide Catalyzed by Gold(I) Complexes Bearing anN-Heterocyclic Carbene Ligand
Hase, Shun; Kayaki, Yoshihito; Ikariya, Takao; ACS Catalysis 5 (2015) 5135–; doi:10.1021/acscatal.5b01335

data_4513487
_publ_section_title
;
 Mechanistic Aspects of the Carboxylative Cyclization of Propargylamines
 and Carbon Dioxide Catalyzed by Gold(I) Complexes Bearing
 anN-Heterocyclic Carbene Ligand
;
_journal_issue                   9
_journal_name_full               'ACS Catalysis'
_journal_page_first              5135
_journal_paper_doi               10.1021/acscatal.5b01335
_journal_volume                  5
_journal_year                    2015
_chemical_formula_moiety         'C38 H46 Au N3 O2'
_chemical_formula_sum            'C38 H46 Au N3 O2'
_chemical_formula_weight         773.77
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.684(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   9.1636(4)
_cell_length_b                   36.3601(14)
_cell_length_c                   21.4472(10)
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.06
_cell_volume                     7081.8(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            79227
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.204
_exptl_absorpt_correction_T_max  0.657
_exptl_absorpt_correction_T_min  0.596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3120.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
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_refine_diff_density_max         3.030
_refine_diff_density_min         -2.270
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 1.6500\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1400
_reflns_number_gt                13444
_reflns_number_total             16152
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cs5b01335_si_001.cif
_cod_data_source_block           IPrAuPhCCCH2NCH3CO2v523
_cod_depositor_comments          'Adding full bibliography for 4513487.cif.'
_cod_original_cell_volume        7081.8(6)
_cod_database_code               4513487