Regioselective Cis Insertion of DMAD into Au‒P Bonds: Effect of Auxiliary Ligands on the Reaction Mechanism
Kuniyasu, Hitoshi; Nakajima, Takuya; Tamaki, Takashi; Iwasaki, Takanori; Kambe, Nobuaki; Organometallics 34 (2015) 1373–; doi:10.1021/acs.organomet.5b00078

data_4087414
_publ_section_title
;
 Regioselective Cis Insertion of DMAD into Au--P Bonds: Effect of
 Auxiliary Ligands on the Reaction Mechanism
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1373
_journal_paper_doi               10.1021/acs.organomet.5b00078
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C30 H26 Au O4 P S'
_chemical_formula_sum            'C30 H26 Au O4 P S'
_chemical_formula_weight         710.53
_chemical_melting_point          415
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_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                 91.8926(18)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   7.8079(5)
_cell_length_b                   16.5318(10)
_cell_length_c                   10.5919(7)
_cell_measurement_reflns_used    15522
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.13
_cell_volume                     1366.44(15)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1551
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20806
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.571
_exptl_absorpt_correction_T_max  0.573
_exptl_absorpt_correction_T_min  0.049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             696.00
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         3.880
_refine_diff_density_min         -5.870
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  3013 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.002(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     336
_refine_ls_number_reflns         6249
_refine_ls_number_restraints     1
_refine_ls_R_factor_gt           0.0721
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1670
_reflns_number_gt                4638
_reflns_number_total             6249
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om5b00078_si_002.cif
_cod_data_source_block           3a
_cod_original_cell_volume        1366.45(15)
_cod_database_code               4087414