Aluminum Salen Complexes and Tetrabutylammonium Salts: A Binary Catalytic System for Production of Polycarbonates from CO2 and Cyclohexene Oxide
Donald J. Darensbourg; Damon R. Billodeaux; Inorganic Chemistry 44 (2005) 1433–1442; doi:10.1021/ic048508g

data_4308664
_publ_contact_author_name        'Donald J. Darensbourg'
_publ_section_title
;
Aluminum Salen Complexes and Tetrabutylammonium Salts: A Binary Catalytic
System for Production of Polycarbonates from CO2 and Cyclohexene Oxide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1433
_journal_page_last               1442
_journal_paper_doi               10.1021/ic048508g
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C41 H57 Al N2 O3'
_chemical_formula_sum            'C41 H57 Al N2 O3'
_chemical_formula_weight         652.87
_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                115.006(14)
_cell_angle_beta                 96.996(16)
_cell_angle_gamma                96.653(17)
_cell_formula_units_Z            2
_cell_length_a                   10.004(9)
_cell_length_b                   14.185(12)
_cell_length_c                   15.389(13)
_cell_measurement_reflns_used    64
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      46.197
_cell_measurement_theta_min      4.750
_cell_volume                     1930(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  'SHELXTL (Bruker, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       'psi 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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8950
_diffrn_reflns_theta_full        23.40
_diffrn_reflns_theta_max         23.40
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.090
_exptl_crystal_colour            prism
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       yellow
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         5490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0609P)^2^+0.8392P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1314
_reflns_number_gt                4122
_reflns_number_total             5490
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048508gsi20041027_113046_5.cif
_cod_data_source_block           complex13
_cod_database_code               4308664