Insights into Alkene Activation by Gold: Nucleophile Activation with Base as a Trigger for Generation of Lewis Acidic Gold
Zhu, Yuyang; Zhou, Wentong; Petryna, Ellen M.; Rogers, Brock R.; Day, Cynthia S.; Jones, Amanda C.; ACS Catalysis  (2016) 7357–; doi:10.1021/acscatal.6b01674

data_4513968
_publ_section_title
;
 Insights into Alkene Activation by Gold: Nucleophile Activation with Base
 as a Trigger for Generation of Lewis Acidic Gold
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              7357
_journal_paper_doi               10.1021/acscatal.6b01674
_journal_year                    2016
_chemical_formula_sum            'C45 H55 Au Cl2 N2 O'
_chemical_formula_weight         907.77
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2014/7
_cell_angle_alpha                90.4530(10)
_cell_angle_beta                 90.8400(10)
_cell_angle_gamma                114.6590(10)
_cell_formula_units_Z            2
_cell_length_a                   9.1823(4)
_cell_length_b                   9.5417(6)
_cell_length_c                   26.1911(13)
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      31.18
_cell_measurement_theta_min      3.48
_cell_volume                     2084.99(19)
_computing_cell_refinement       'Bruker APEX2 v2014.7'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker APEX2 v2014.7'
_computing_molecular_graphics    'Bruker APEX2 v2014.7'
_computing_publication_material  'Bruker APEX2 v2014.7'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            30855
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.049
_diffrn_reflns_theta_min         3.493
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.691
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Data were corrected for scaling and absorption effects using the
 multi-scan technique (SADABS). The ratio of minimum
 to maximum apparent transmission was 0.785. The
 calculated minimum and maximum transmission
 coefficients (based on crystal size) are 0.342 and 0.666.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_description       irregular
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.120
_exptl_transmission_factor_max   0.746
_exptl_transmission_factor_min   0.586
_refine_diff_density_max         1.927
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         12034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0287P)^2^+1.2155P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0726
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11426
_reflns_number_total             12034
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs6b01674_si_002.cif
_cod_data_source_block           a42v
_cod_database_code               4513968
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.342
_shelx_estimated_absorpt_t_max   0.666
_computing.bruker_data_scaling   'SADABS V2014/3 (Bruker AXS)'
_shelx_res_checksum              44979
_shelx_hkl_checksum              36977