A Highly Active, Isospecific Cobalt Catalyst for Propylene Oxide Polymerization
Kathryn L. Peretti; Hiroharu Ajiro; Claire T. Cohen; Emil B. Lobkovsky; Geoffrey W. Coates; Journal of the American Chemical Society 127 (2005) 11566–11567; doi:10.1021/ja053451y

data_4111875
_publ_section_title
;
 A Highly Active, Isospecific Cobalt Catalyst for Propylene Oxide
 Polymerization
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11566
_journal_page_last               11567
_journal_paper_doi               10.1021/ja053451y
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C36 H46 Co N2 O2'
_chemical_formula_weight         597.68
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.645(2)
_cell_angle_beta                 93.624(2)
_cell_angle_gamma                95.851(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2149(3)
_cell_length_b                   12.9485(5)
_cell_length_c                   14.3796(6)
_cell_measurement_reflns_used    7016
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      34.52
_cell_measurement_theta_min      3.55
_cell_volume                     1618.49(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_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 0.960
_diffrn_measured_fraction_theta_max 0.960
_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  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30581
_diffrn_reflns_theta_full        34.64
_diffrn_reflns_theta_max         34.64
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_T_max  0.9458
_exptl_absorpt_correction_T_min  0.8492
_exptl_absorpt_correction_type   'semiempirical by SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_meas      0
_exptl_crystal_description       block
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         13319
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.209
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0613P)^2^+0.1556P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.0994
_reflns_number_gt                11274
_reflns_number_total             13319
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja053451yrom20050526_112934.cif
_cod_data_source_block           kp3
_cod_database_code               4111875