Polycationic Ligands in Gold Catalysis: Synthesis and Applications of Extremely π-Acidic Catalysts
Javier Carreras; Gopinadhanpillai Gopakumar; Liangu Gu; Ana Gimeno; Pawel Linowski; Jekaterina Petuškova; Walter Thiel; Manuel Alcarazo; Journal of the American Chemical Society 135 (2013) 18815–18823; doi:10.1021/ja411146x

data_4121364
_publ_section_title
;
 Polycationic Ligands in Gold Catalysis: Synthesis and Applications of
 Extremely \p-Acidic Catalysts
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18815
_journal_page_last               18823
_journal_paper_doi               10.1021/ja411146x
_journal_volume                  135
_journal_year                    2013
_chemical_compound_source        chloroform,pentane
_chemical_formula_moiety
'0.5(C36 H60 Cl3 N4 P Pt), 0.5(C36 H61 Cl3 N4 P Pt), C H Cl3, B F4'
_chemical_formula_sum            'C37 H61.5 B Cl6 F4 N4 P Pt'
_chemical_formula_weight         1087.97
_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_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_block_code                AVM-AC-061-01
_audit_creation_date             2011-10-10
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 113.707(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.819(3)
_cell_length_b                   15.859(2)
_cell_length_c                   25.450(2)
_cell_measurement_reflns_used    212752
_cell_measurement_temperature    200
_cell_measurement_theta_max      33.0994
_cell_volume                     9541.5(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT, SADABS and XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         '0.2 x 2mm^2^ focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            129550
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.357
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_description       block
_exptl_crystal_F_000             4380
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.050
_refine_diff_density_max         4.066
_refine_diff_density_min         -2.870
_refine_diff_density_rms         0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     998
_refine_ls_number_reflns         21869
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0822
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+321.1351P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2045
_refine_ls_wR_factor_ref         0.2135
_reflns_number_gt                18230
_reflns_number_total             21869
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja411146x_si_006.cif
_cod_data_source_block           7562sadabs
_cod_original_cell_volume        9541.1(19)
_cod_original_sg_symbol_Hall     '-p 2ybc'
_cod_original_formula_sum        'C37 H61.50 B Cl6 F4 N4 P Pt'
_cod_database_code               4121364