Platinum-Catalyzed Hydroamination of Ethylene: Study of the Catalyst Decomposition Mechanism
Béthegnies, Aurélien; Daran, Jean-Claude; Poli, Rinaldo; Organometallics 32 (2013) 673–; doi:10.1021/om301182x

data_4080010
_publ_section_title
;
 Platinum-Catalyzed Hydroamination of Ethylene: Study of the Catalyst
 Decomposition Mechanism
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              673
_journal_paper_doi               10.1021/om301182x
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C10 H23 Br2 N2 Pt'
_chemical_formula_sum            'C10 H23 Br2 N2 Pt'
_chemical_formula_weight         526.21
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                83.737(3)
_cell_angle_beta                 89.752(3)
_cell_angle_gamma                78.724(3)
_cell_formula_units_Z            2
_cell_length_a                   7.6259(5)
_cell_length_b                   10.0665(7)
_cell_length_c                   10.3029(7)
_cell_measurement_reflns_used    9431
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      30.60
_cell_measurement_theta_min      2.71
_cell_volume                     770.90(9)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_data_reduction        'SAINT (Bruker, 2011)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996); ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13140
_diffrn_reflns_theta_full        30.62
_diffrn_reflns_theta_max         30.62
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    14.261
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.2499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             490
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.30
_refine_diff_density_max         4.280
_refine_diff_density_min         -2.498
_refine_diff_density_rms         0.328
_refine_ls_extinction_coef       0.0148(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         4659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0440P)^2^+2.1089P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1037
_reflns_number_gt                4279
_reflns_number_total             4659
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om301182x_si_001.cif
_cod_data_source_block           11
_cod_database_code               4080010