Amine Attack on Coordinated Alkenes: An Interconversion from Anti-Markovnikoff to Markovnikoff Products
Ruslan Pryadun; Dinesh Sukumaran; Robert Bogadi; Jim D. Atwood; Journal of the American Chemical Society 126 (2004) 12414–12420; doi:10.1021/ja0469939

data_4112991
_publ_section_title
;
 Amine Attack on Coordinated Alkenes: An Interconversion from
 Anti-Markovnikoff to Markovnikoff Products
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12414
_journal_page_last               12420
_journal_paper_doi               10.1021/ja0469939
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C21 H21 Cl2 P Pt'
_chemical_formula_sum            'C21 H21 Cl2 P Pt'
_chemical_formula_weight         570.34
_chemical_name_common            cis-Pt(propylene)Cl2PPh3
_chemical_name_systematic        cis-PtCl2(PPh3)(C3H6)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.934(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.106(1)
_cell_length_b                   14.117(1)
_cell_length_c                   13.274(1)
_cell_measurement_reflns_used    920
_cell_measurement_temperature    90(1)
_cell_measurement_theta_max      28.42
_cell_measurement_theta_min      2.12
_cell_volume                     2055.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(1)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17438
_diffrn_reflns_theta_full        28.42
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    7.165
_exptl_absorpt_correction_T_max  0.4129
_exptl_absorpt_correction_T_min  0.1241
_exptl_absorpt_correction_type   'empirical SADABS 2.05'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_density_meas      0
_exptl_crystal_description       spear-shaped
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.497
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       0.00273(11)
_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   1.031
_refine_ls_hydrogen_treatment    'riding model and ideal CH3 groups'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         5151
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0281P)^2^+0.6803P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0507
_refine_ls_wR_factor_ref         0.0529
_reflns_number_gt                4493
_reflns_number_total             5151
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0469939si20040610_021100_1.cif
_cod_data_source_block           PtCl2(PPh3)(C3H6)
_cod_original_cell_volume        2055.7(3)
_cod_database_code               4112991