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_4513969
_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            'C35 H32 Au O P'
_chemical_formula_weight         696.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.3420(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.333(2)
_cell_length_b                   8.8197(11)
_cell_length_c                   19.533(2)
_cell_measurement_reflns_used    4100
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      23.08
_cell_measurement_theta_min      3.74
_cell_volume                     2813.7(6)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0960
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34542
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_reduction_process narrow-frame
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_min         3.561
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    5.312
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5831
_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 0.782. The
 calculated minimum and maximum transmission
 coefficients (based on crystal size) are 0.362 and 0.901.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_description       plate
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_exptl_transmission_factor_max   0.7460
_exptl_transmission_factor_min   0.5831
_refine_diff_density_max         1.093
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0288P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0739
_reflns_number_gt                3993
_reflns_number_total             5513
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs6b01674_si_002.cif
_cod_data_source_block           a84u2m_0m
_cod_original_cell_volume        2813.8(6)
_cod_database_code               4513969
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.362
_shelx_estimated_absorpt_t_max   0.901
_computing.bruker_data_scaling   'SADABS V2014/3 (Bruker AXS)'
_shelx_res_checksum              67397
_shelx_hkl_checksum              37159