Nickel(II)-Catalyzed Highly Enantioselective Hydrophosphination of Methacrylonitrile
Aaron D. Sadow; Isabelle Haller; Luca Fadini; Antonio Togni; Journal of the American Chemical Society 126 (2004) 14704–14705; doi:10.1021/ja0449574

data_4113155
_publ_section_title
;
 Nickel(II)-Catalyzed Highly Enantioselective Hydrophosphination of
 Methacrylonitrile
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14704
_journal_page_last               14705
_journal_paper_doi               10.1021/ja0449574
_journal_volume                  126
_journal_year                    2004
_chemical_absolute_configuration rm
_chemical_formula_moiety         C26H40ClN2PPd
_chemical_formula_sum            'C26 H40 Cl N2 P Pd'
_chemical_formula_weight         553.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9815(6)
_cell_length_b                   15.1441(11)
_cell_length_c                   19.2553(14)
_cell_measurement_temperature    150(2)
_cell_volume                     2619.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0985
_diffrn_reflns_av_sigmaI/netI    0.0665
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19890
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_T_max  0.7829
_exptl_absorpt_correction_T_min  0.6505
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.29
_refine_diff_density_max         1.402
_refine_diff_density_min         -1.445
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.06(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         6532
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0394P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0831
_reflns_number_gt                6283
_reflns_number_total             6532
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0449574si20041008_034853_2.cif
_cod_data_source_block           Compound_S2
_cod_database_code               4113155