Chiral Phosphine-Olefin Ligands in the Rhodium-Catalyzed Asymmetric 1,4-Addition Reactions
Wei-Liang Duan; Hiroshi Iwamura; Ryo Shintani; Tamio Hayashi; Journal of the American Chemical Society 129 (2007) 2130–2138; doi:10.1021/ja0671013

data_4109097
_publ_section_title
;
 Chiral Phosphine-Olefin Ligands in the Rhodium-Catalyzed Asymmetric
 1,4-Addition Reactions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2130
_journal_page_last               2138
_journal_paper_doi               10.1021/ja0671013
_journal_volume                  129
_journal_year                    2007
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C78 H76 Cl6 O2 P3 Rh3 '
_chemical_formula_sum            'C78 H76 Cl6 O2 P3 Rh3'
_chemical_formula_weight         1659.81
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             2006-03-01
_audit_creation_method           'by CrystalStructure 3.6.0'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.182(1)
_cell_length_b                   19.779(2)
_cell_length_c                   23.308(2)
_cell_measurement_temperature    296.1
_cell_volume                     6999.0(10)
_computing_cell_refinement       Unknown
_computing_data_collection       Unknown
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9438
_diffrn_measured_fraction_theta_max 0.9438
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            44105
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_exptl_absorpt_coefficient_mu    1.043
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            none
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_description       none
_exptl_crystal_F_000             3368.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         7.69
_refine_diff_density_min         -4.51
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.011(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     906
_refine_ls_number_reflns         41936
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    0.3977    0.5291    0.1773
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0360
_reflns_number_gt                41936
_reflns_number_total             44036
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja0671013si20061011_030616.cif
_cod_data_source_block           '_Template_texray.inf'
_cod_original_cell_volume        6999.1(11)
_cod_original_formula_sum        'C78 H76 Cl6 O2 P3 Rh3 '
_cod_database_code               4109097