Planar-Chiral Phosphine-Olefin Ligands Exploiting a (Cyclopentadienyl)manganese(I) Scaffold To Achieve High Robustness and High Enantioselectivity.
Kamikawa, Ken; Tseng, Ya-Yi; Jian, Jia-Hong; Takahashi, Tamotsu; Ogasawara, Masamichi; Journal of the American Chemical Society 139 (2017) 1545–1553; doi:10.1021/jacs.6b11243

data_4125728
_publ_section_title
;
 Planar-Chiral Phosphine-Olefin Ligands Exploiting a
 (Cyclopentadienyl)manganese(I) Scaffold To Achieve High Robustness and
 High Enantioselectivity.
;
_journal_issue                   4
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1545
_journal_page_last               1553
_journal_paper_doi               10.1021/jacs.6b11243
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C80 H57 Cl5 Mn2 O4 P4 Rh2'
_chemical_formula_weight         1699.08
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                88.888(11)
_cell_angle_beta                 75.797(8)
_cell_angle_gamma                65.447(7)
_cell_formula_units_Z            2
_cell_length_a                   15.724(3)
_cell_length_b                   15.989(3)
_cell_length_c                   17.291(4)
_cell_measurement_reflns_used    9231
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.4816
_cell_measurement_theta_min      3.0583
_cell_volume                     3816.4(14)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device
;
Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0979
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31868
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         3.058
_exptl_absorpt_coefficient_mu    1.055
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_description       plate
_exptl_crystal_F_000             1708
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.972
_refine_diff_density_min         -1.089
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1024
_refine_ls_number_reflns         16822
_refine_ls_number_restraints     264
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0676
_refine_ls_shift/su_max          0.074
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0682P)^2^+9.2803P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1438
_refine_ls_wR_factor_ref         0.1803
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11224
_reflns_number_total             16822
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b11243_si_004.cif
_cod_data_source_block           test2
_cod_database_code               4125728
_shelx_estimated_absorpt_t_min   0.902
_shelx_estimated_absorpt_t_max   0.949
_shelxl_version_number           2014-3
_shelx_res_checksum              17350
_shelx_hkl_checksum              52808