NHC‒Gold(I) Complexes as Effective Catalysts for the Carboxylative Cyclization of Propargylamines with Carbon Dioxide
Hase, Shun; Kayaki, Yoshihito; Ikariya, Takao; Organometallics 32 (2013) 5285–; doi:10.1021/om400949m

data_4081713
_publ_section_title
;
 NHC--Gold(I) Complexes as Effective Catalysts for the Carboxylative
 Cyclization of Propargylamines with Carbon Dioxide
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              5285
_journal_paper_doi               10.1021/om400949m
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C33 H44 Au N3 O2'
_chemical_formula_sum            'C33 H44 Au N3 O2'
_chemical_formula_weight         711.70
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 104.552(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   12.9314(14)
_cell_length_b                   20.9807(16)
_cell_length_c                   24.074(3)
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.04
_cell_volume                     6322.0(12)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0400
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            70865
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.702
_exptl_absorpt_correction_T_max  0.720
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2864.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.070
_refine_diff_density_max         4.660
_refine_diff_density_min         -4.380
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         28574
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 1.0100\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                26511
_reflns_number_total             28647
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om400949m_si_002.cif
_cod_data_source_block           IPrAuCMe=CCH2NMeCOOv5
_cod_original_cell_volume        6322.0(11)
_cod_database_code               4081713