Enantioselective Epoxide Polymerization Using a Bimetallic Cobalt Catalyst
Renee M. Thomas; Peter C. B. Widger; Syud M. Ahmed; Ryan C. Jeske; Wataru Hirahata; Emil B. Lobkovsky; Geoffrey W. Coates; Journal of the American Chemical Society 132 (2010) 16520–16525; doi:10.1021/ja1058422

data_4103530
_publ_section_title
;
 Enantioselective Epoxide Polymerization Using a Bimetallic Cobalt
 Catalyst
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16520
_journal_page_last               16525
_journal_paper_doi               10.1021/ja1058422
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C84 H94 Co2 N8 O4, 7(C5 H5 N), 2(Cl), O'
_chemical_formula_sum            'C119 H129 Cl2 Co2 N15 O5'
_chemical_formula_weight         2038.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.623(3)
_cell_angle_beta                 93.620(2)
_cell_angle_gamma                94.919(3)
_cell_formula_units_Z            2
_cell_length_a                   15.3654(8)
_cell_length_b                   17.7225(9)
_cell_length_c                   21.0786(10)
_cell_measurement_reflns_used    8244
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.77
_cell_measurement_theta_min      2.46
_cell_volume                     5602.5(5)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker APEX2'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker X8 APEX II diffractometer'
_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  0.0690
_diffrn_reflns_av_sigmaI/netI    0.0746
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            62501
_diffrn_reflns_theta_full        22.23
_diffrn_reflns_theta_max         22.23
_diffrn_reflns_theta_min         1.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.403
_exptl_absorpt_correction_T_max  0.9900
_exptl_absorpt_correction_T_min  0.8555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
;
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1322
_refine_ls_number_reflns         13877
_refine_ls_number_restraints     708
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.190
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0929P)^2^+0.4071P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1641
_reflns_number_gt                8734
_reflns_number_total             13877
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1058422_si_002.cif
_cod_data_source_block           pw4
_cod_database_code               4103530