Perfectly Alternating Copolymerization of CO2 and Epichlorohydrin Using Cobalt(III)-Based Catalyst Systems
Guang-Peng Wu; Sheng-Hsuan Wei; Wei-Min Ren; Xiao-Bing Lu; Tie-Qi Xu; Donald J. Darensbourg; Journal of the American Chemical Society 133 (2011) 15191–15199; doi:10.1021/ja206425j

data_4106835
_publ_section_title
;
 Perfectly Alternating Copolymerization of CO2 and Epichlorohydrin Using
 Cobalt(III)-Based Catalyst Systems
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15191
_journal_page_last               15199
_journal_paper_doi               10.1021/ja206425j
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C13 H28 Cl4 Co0.5 N3 O6'
_chemical_formula_weight         493.65
_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                102.990(3)
_cell_angle_beta                 98.340(3)
_cell_angle_gamma                90.483(3)
_cell_formula_units_Z            2
_cell_length_a                   5.9712(3)
_cell_length_b                   11.2350(5)
_cell_length_c                   16.7877(8)
_cell_measurement_reflns_used    10999
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      1.86
_cell_volume                     1084.82(9)
_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      273(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       \w-2\q
_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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10999
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.947
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_description       block
_exptl_crystal_F_000             513
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.720
_refine_diff_density_min         -4.570
_refine_diff_density_rms         0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.818
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         4838
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.818
_refine_ls_R_factor_all          0.1527
_refine_ls_R_factor_gt           0.1273
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4067
_refine_ls_wR_factor_ref         0.4448
_reflns_number_gt                3550
_reflns_number_total             4838
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja206425j_si_003.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C13 H28 Cl4 Co0.50 N3 O6'
_cod_database_code               4106835