Mechanistic Aspects of the Copolymerization Reaction of Carbon Dioxide and Epoxides, Using a Chiral Salen Chromium Chloride Catalyst
Donald J. Darensbourg; Jason C. Yarbrough; Journal of the American Chemical Society 124 (2002) 6335–6342; doi:10.1021/ja012714v

data_4114830
_publ_section_title
;
 Mechanistic Aspects of the Copolymerization Reaction of Carbon Dioxide
 and Epoxides, Using a Chiral Salen Chromium Chloride Catalyst
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6335
_journal_page_last               6342
_journal_paper_doi               10.1021/ja012714v
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C76 H112 Cl10 Cr2 N4 O4'
_chemical_formula_weight         1604.20
_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                 110.880(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.593(3)
_cell_length_b                   30.774(7)
_cell_length_c                   11.704(3)
_cell_measurement_temperature    110(2)
_cell_volume                     4237.9(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      110(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1180
_diffrn_reflns_av_sigmaI/netI    0.3815
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22512
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_F_000             1692
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.06(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.693
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     902
_refine_ls_number_reflns         13271
_refine_ls_number_restraints     594
_refine_ls_restrained_S_all      0.685
_refine_ls_R_factor_all          0.2765
_refine_ls_R_factor_gt           0.1079
_refine_ls_shift/su_max          0.940
_refine_ls_shift/su_mean         0.017
_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          0.2488
_refine_ls_wR_factor_ref         0.3453
_reflns_number_gt                3328
_reflns_number_total             13271
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja012714v_2.cif
_cod_data_source_block           Compound3
_cod_original_cell_volume        4238.0(17)
_cod_database_code               4114830