Enantioselective Polymerization of Epoxides: A Highly Active and Selective Catalyst for the Preparation of Stereoregular Polyethers and Enantiopure Epoxides
Wataru Hirahata; Renee M. Thomas; Emil B. Lobkovsky; Geoffrey W. Coates; Journal of the American Chemical Society 130 (2008) 17658–17659; doi:10.1021/ja807709j

data_4108961
_publ_section_title
;
 Enantioselective Polymerization of Epoxides: A Highly Active and
 Selective Catalyst for the Preparation of Stereoregular Polyethers and
 Enantiopure Epoxides
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17658
_journal_page_last               17659
_journal_paper_doi               10.1021/ja807709j
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C66 H79 Co2 N4 O5, C64 H74 Co2 N4 O4'
_chemical_formula_sum            'C130 H153 Co4 N8 O9'
_chemical_formula_weight         2207.32
_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                   11.6797(11)
_cell_length_b                   32.209(3)
_cell_length_c                   33.262(3)
_cell_measurement_reflns_used    1471
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      15.93
_cell_measurement_theta_min      2.22
_cell_volume                     12513(2)
_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      193(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1280
_diffrn_reflns_av_sigmaI/netI    0.1660
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            68544
_diffrn_reflns_theta_full        21.49
_diffrn_reflns_theta_max         21.49
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.578
_exptl_absorpt_correction_T_max  0.9183
_exptl_absorpt_correction_T_min  0.8457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_description       block
_exptl_crystal_F_000             4676
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.001(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1379
_refine_ls_number_reflns         14325
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      0.903
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.610
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0344P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0995
_reflns_number_gt                7722
_reflns_number_total             14325
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja807709j_si_002.cif
_cod_data_source_block           wh1
_cod_original_cell_volume        12512.7(19)
_cod_database_code               4108961