Remote Cooperative Group Strategy Enables Ligands for Accelera-tive Asymmetric Gold Catalysis.
Wang, Zhixun; Nicolini, Corrado; Hervieu, Cedric; Wong, Yuk-Fai; Zanoni, Giuseppe; Zhang, Liming; Journal of the American Chemical Society  (2017) –; doi:10.1021/jacs.7b09136

data_4126691
_publ_section_title
;
 Remote Cooperative Group Strategy Enables Ligands for Accelera-tive
 Asymmetric Gold Catalysis.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b09136
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_formula_sum            'C47 H54 Au Cl3 N O2 P'
_chemical_formula_weight         999.20
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                103.354(5)
_cell_angle_beta                 91.074(5)
_cell_angle_gamma                105.323(5)
_cell_formula_units_Z            1
_cell_length_a                   9.2410(17)
_cell_length_b                   10.377(2)
_cell_length_c                   11.494(2)
_cell_measurement_reflns_used    1480
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.7
_cell_measurement_theta_min      2.8
_cell_volume                     1030.5(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14630
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.273
_diffrn_reflns_theta_min         1.828
_exptl_absorpt_coefficient_mu    3.843
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.722
_refine_diff_density_min         -1.015
_refine_diff_density_rms         0.123
_refine_ls_abs_structure_details
;
 Flack x determined using 3971 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.019(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         8828
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0219P)^2^+0.0664P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0625
_reflns_Friedel_coverage         0.919
_reflns_Friedel_fraction_full    0.945
_reflns_Friedel_fraction_max     0.913
_reflns_number_gt                8715
_reflns_number_total             8828
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b09136_si_002.cif
_cod_data_source_block           02072017_n_0m_b
_cod_database_code               4126691
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.447
_shelx_estimated_absorpt_t_max   0.831
_shelx_res_checksum              42501
_shelx_hkl_checksum              43290