A New Chiral Bidentate (P,S) Ligand for the Asymmetric Intermolecular Pauson-Khand Reaction
Xavier Verdaguer; Albert Moyano; Miquel A. Pericàs; Antoni Riera; Miguel Angel Maestro; José Mahía; Journal of the American Chemical Society 122 (2000) 10242–10243; doi:10.1021/ja001839h

data_4116192
_publ_section_title
;
 A New Chiral Bidentate (P,S) Ligand for the Asymmetric Intermolecular
 Pauson-Khand Reaction
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10242
_journal_page_last               10243
_journal_paper_doi               10.1021/ja001839h
_journal_volume                  122
_journal_year                    2000
_chemical_formula_moiety         'C32 H37 Co2 O6 P S'
_chemical_formula_sum            'C32 H37 Co2 O6 P S'
_chemical_formula_weight         698.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 96.55(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.355(2)
_cell_length_b                   17.337(4)
_cell_length_c                   11.351(3)
_cell_measurement_temperature    298(2)
_cell_volume                     1633.5(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINTL'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11138
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        0.02
_exptl_absorpt_coefficient_mu    1.169
_exptl_absorpt_correction_T_max  0.9439
_exptl_absorpt_correction_T_min  0.5925
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            'Brown red'
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       Needle
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.013(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         6262
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0357P)^2^+0.0398P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0895
_reflns_number_gt                5229
_reflns_number_total             6262
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja001839h.cif
_cod_data_source_block           5d
_cod_database_code               4116192