Mechanistic Studies of the Copolymerization Reaction of Oxetane and Carbon Dioxide to Provide Aliphatic Polycarbonates Catalyzed by (Salen)CrX Complexes
Donald J. Darensbourg; Adriana I. Moncada; Wonsook Choi; Joseph H. Reibenspies; Journal of the American Chemical Society 130 (2008) 6523–6533; doi:10.1021/ja800302c

data_4107790
_publ_section_title
;
 Mechanistic Studies of the Copolymerization Reaction of Oxetane and
 Carbon Dioxide to Provide Aliphatic Polycarbonates Catalyzed by
 (Salen)CrX Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6523
_journal_page_last               6533
_journal_paper_doi               10.1021/ja800302c
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C43 H61 Cl4 Cr N2 O3'
_chemical_formula_weight         847.74
_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                89.781(4)
_cell_angle_beta                 88.053(4)
_cell_angle_gamma                79.249(4)
_cell_formula_units_Z            4
_cell_length_a                   16.175(5)
_cell_length_b                   16.394(5)
_cell_length_c                   17.126(6)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26.47
_cell_measurement_theta_min      2.27
_cell_volume                     4459(2)
_computing_cell_refinement       'Bruker SMART'
_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      110(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0612
_diffrn_reflns_av_sigmaI/netI    0.0774
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41341
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  0.9485
_exptl_absorpt_correction_T_min  0.8560
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      0
_exptl_crystal_F_000             1796
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.965
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     979
_refine_ls_number_reflns         15610
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.348
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.134
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0690P)^2^+2.8436P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1433
_refine_ls_wR_factor_ref         0.1643
_reflns_number_gt                10470
_reflns_number_total             15610
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja800302c-file004.cif
_cod_data_source_block           oxetane3
_cod_original_formula_sum        'C34.40 H48.80 Cl3.20 Cr0.80 N1.60 O2.40'
_cod_database_code               4107790